155542 ROtclserve11150011212D 0 0.00000 0.000001049521 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 155542 > 17424-68-9 > C[C](NC1=CC=CC=C1)(C#N)C2=CC=CC=C2 > 4d5775e8d9fc4fd3 $$$$ 155543 ROtclserve11150011212D 0 0.00000 0.000001049533 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 155543 > 64269-06-3 > N#CC1(CCCCC1)NC2=CC=CC=C2 > c781ab9a08893ae9 $$$$ 155544 ROtclserve11150011212D 0 0.00000 0.000001049546 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 155544 > 32323-81-2 > CC1=CC=C(C=C1)[CH](NC2=CC=CC=C2)C#N > fa09a31ed697b183 $$$$ 155545 ROtclserve11150011212D 0 0.00000 0.000001049554 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 155545 > 15190-69-9 > COC1=CC=C(C=C1)[CH](NC2=CC=CC=C2)C#N > 8b36d3f0cb404f9c $$$$ 155546 ROtclserve11150011212D 0 0.00000 0.000001049566 35 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 155546 > 51357-73-4 > C1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=CC=CC=C3 > c53a3f5414351147 $$$$ 155547 ROtclserve11150011212D 0 0.00000 0.000001049567 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 155547 > 953-21-9 > C1=CC=C(C=C1)C=CC=NC2=CC=CC=C2 > 8f35a448dfcd7356 $$$$ 155548 ROtclserve11150011212D 0 0.00000 0.000001049569 28 29 0 0 0 0 0 0 0 0 1 V2000 4.2321 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 0.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.6556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 3.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 155548 > 17424-72-5 > C[C](NC1=CC=CC=C1)(C#N)C2=CC=CO2 > f0f47e0230d0400d $$$$ 155549 ROtclserve11150011212D 0 0.00000 0.000001049587 31 32 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 2 1 19 -1 M END > 155549 > 15286-45-0 > [O-][N+](=O)C1=CC=C(C=C1)N=CC=CC2=CC=CC=C2 > fb53f717cee0c82e $$$$ 155550 ROtclserve11150011212D 0 0.00000 0.000001049589 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 155550 > 50353-47-4 > O[CH](CC1=CC=CC=C1)C#N > 25e6bbcf33df5eff $$$$ 155551 ROtclserve11150011212D 0 0.00000 0.000001049599 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 5 1 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 155551 > 60456-16-8 > CO[CH]([CH](Br)C(=O)OC)C1=CC=C(Cl)C=C1 > 3c1841c968fc6e68 $$$$ 155552 ROtclserve11150011212D 0 0.00000 0.000001049616 28 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 155552 > CO[CH]([CH](I)C(=O)OC)C1=CC=CC=C1 > a65935bddf094873 $$$$ 155553 ROtclserve11150011212D 0 0.00000 0.000001049634 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 1 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 155553 > 13921-79-4 > CO[CH]([CH](Br)C1=CC=CC=C1)C2=CC=CC=C2 > 3505a74cd4704074 $$$$ 155554 ROtclserve11150011212D 0 0.00000 0.000001049642 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 5 1 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 155554 > 60456-15-7 > CO[CH]([CH](Br)C(=O)OC)C1=CC=C(C)C=C1 > ff474dc13a97b956 $$$$ 155555 ROtclserve11150011212D 0 0.00000 0.000001049660 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 1 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 155555 > CO[CH]([CH](Br)C1=CC=CC=C1)C2=CC=CC=C2 > 3505a74cd4704074 $$$$ 155556 ROtclserve11150011212D 0 0.00000 0.000001049668 20 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 155556 > 62248-40-2 > Br[CH](C=O)[CH](Br)C1=CC=CC=C1 > ea13a23e801d5c66 $$$$ 155557 ROtclserve11150011212D 0 0.00000 0.000001049679 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 155557 > 25299-39-2 > O=CC=CNC1=CC=CC=C1 > 39ade307fa9367dc $$$$ 155558 ROtclserve11150011212D 0 0.00000 0.000001049681 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 155558 > 3962-43-4 > CO[CH]([CH](OC)C1=CC=CC=C1)C2=CC=CC=C2 > bebdd4aaf3c159f8 $$$$ 155559 ROtclserve11150011212D 0 0.00000 0.000001049694 22 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 155559 > 7560-44-3 > COC(=O)C=CC1=CC=C(Cl)C=C1 > e8d38e10b83f66a9 $$$$ 155560 ROtclserve11150011212D 0 0.00000 0.000001049695 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 5 1 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 155560 > 60456-13-5 > CO[CH]([CH](Br)C(=O)OC)C1=CC=CC=C1 > 467d052d951811b6 $$$$ 155561 ROtclserve11150011212D 0 0.00000 0.000001049713 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > 155561 > 67038-61-3 > CO[CH]1CCCC[CH]1I > c8a9a4f9d70c7909 $$$$ 155562 ROtclserve11150011212D 0 0.00000 0.000001049730 30 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 M END > 155562 > COC(=O)C=CC.COC(=O)C=CC > 622270eb38c79a99 $$$$ 155563 ROtclserve11150011212D 0 0.00000 0.000001049731 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 155563 > 13685-00-2 > CO[CH](CBr)C1=CC=CC=C1 > efc43f8eba47ab6b $$$$ 155564 ROtclserve11150011212D 0 0.00000 0.000001049739 21 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 5 1 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 155564 > CO[CH](C)[CH](Br)C(=O)OC > 8d4bc804044bff77 $$$$ 155565 ROtclserve11150011212D 0 0.00000 0.000001049755 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 155565 > 2699-13-0 > CO[CH]1CCCC=C1 > 6ea76002e32e54c0 $$$$ 155566 ROtclserve11150011212D 0 0.00000 0.000001049765 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > 155566 > 24618-31-3 > CO[CH]1CCCC[CH]1Br > 0c9ee0ba5d4d9ca0 $$$$ 155567 ROtclserve11150011212D 0 0.00000 0.000001049777 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 155567 > 79341-74-5 > COC(=CC=O)C1=CC=CC=C1 > 2838e4b5796df06e $$$$ 155568 ROtclserve11150011212D 0 0.00000 0.000001049779 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 155568 > NC(=O)C1=C(N[CH](C#N)C2=CC=CC=C2)C=CC=C1 > d4e123ce9c2793c0 $$$$ 155569 ROtclserve11150011212D 0 0.00000 0.000001049788 37 38 0 0 0 0 0 0 0 0 1 V2000 5.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 3 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 155569 > C[C](NC1=C(N)C=CC=C1)(C=CC2=CC=CC=C2)C#N > 3d82f400e8c17933 $$$$ 155570 ROtclserve11150011212D 0 0.00000 0.000001049793 28 30 0 0 0 0 0 0 0 0 1 V2000 6.2619 -0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 -1.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1581 0.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 -0.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 -1.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 2 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 155570 > 21571-31-3 > C(CC1=CC=CO1)C2=NC3=CC=CC=C3N2 > 96f6fed5d615eb57 $$$$ 155571 ROtclserve11150011212D 0 0.00000 0.000001049818 31 33 0 0 0 0 0 0 0 0 1 V2000 6.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 0.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 155571 > 5805-30-1 > C(CC1=CC=CC=C1)C2=NC3=CC=CC=C3N2 > e1af5004c5bec83e $$$$ 155572 ROtclserve11150011212D 0 0.00000 0.000001049842 33 35 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 155572 > 4765-57-5 > OC1=C2C=CC=CC2=NC(=N1)CCC3=CC=CC=C3 > b9ef5c938a13c396 $$$$ 155573 ROtclserve11150011212D 0 0.00000 0.000001049865 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 155573 > CC=C[CH](NC1=C(C=CC=C1)C(N)=O)C#N > 2667d8bf61cf0745 $$$$ 155574 ROtclserve11150011212D 0 0.00000 0.000001049877 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 155574 > NC(=O)C1=C(N[CH](C=CC2=CC=CO2)C#N)C=CC=C1 > e33f959763de25bb $$$$ 155575 ROtclserve11150011212D 0 0.00000 0.000001049902 26 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 155575 > 4765-54-2 > CCCC1=NC(=C2C=CC=CC2=N1)O > 88ec81c8c6e75b6c $$$$ 155576 ROtclserve11150011212D 0 0.00000 0.000001049915 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 155576 > CC=CCCC1=C(O)N=C2C=CC=CC2=N1 > df9725cfbddd6c72 $$$$ 155577 ROtclserve11150011212D 0 0.00000 0.000001049940 37 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 155577 > 32349-41-0 > COC1=C(OC)C(=CC(=C1)C=NC2=CC=CC=C2)OC > 51462de2455a8baa $$$$ 155578 ROtclserve11150011212D 0 0.00000 0.000001049944 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 1 16 2 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 2 1 17 -1 M END > 155578 > 5676-82-4 > [O-][N+](=O)C1=CC=CC(=C1)C=NC2=CC=CC=C2 > 53d31dd18bc074ce $$$$ 155579 ROtclserve11150011212D 0 0.00000 0.000001049946 27 28 0 0 0 0 0 0 0 0 1 V2000 5.2456 -2.7754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -0.9117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5420 -0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 2.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 2.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.1954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -1.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -0.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 0.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 2.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 3.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 155579 > 38291-70-2 > C[CH]1C[CH](NC2=C(N1)C=CC=C2)C#N > 8f92a072449b7594 $$$$ 155580 ROtclserve11150011212D 0 0.00000 0.000001049958 34 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 0.4385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5304 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -0.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8712 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8597 -1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2225 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -3.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 -3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -2.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 0.2705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 2.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 2.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 1.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 0.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -0.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -0.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -1.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -2.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -3.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 -3.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -2.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 0.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 1.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 155580 > 38291-69-9 > N#C[CH]1C[CH](NC2=C(N1)C=CC=C2)C3=CC=CC=C3 > d433582954138077 $$$$ 155581 ROtclserve11150011212D 0 0.00000 0.000001049979 37 39 0 0 0 0 0 0 0 0 1 V2000 7.9593 -2.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 -1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -1.1614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4194 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -0.2772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2506 0.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 2.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 -0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -2.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -2.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -1.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -0.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 1.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4301 0.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4301 2.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 3.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 2.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -0.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -1.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -2.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -0.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 155581 > 38291-73-5 > C[C]1(C[CH](NC2=C(N1)C=CC=C2)C3=CC=CC=C3)C#N > 86201528542403b5 $$$$ 155582 ROtclserve11150011212D 0 0.00000 0.000001050001 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 0.0377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5304 -0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -0.8465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3536 -2.8405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 -1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -0.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 0.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 0.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -0.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -1.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -1.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -1.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -0.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 2.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 2.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 1.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 1.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 3 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 155582 > C[C]1(C[CH](NC2=C(N1)C=CC=C2)C#N)C#N > 245fbed61d460c8c $$$$ 155583 ROtclserve11150011212D 0 0.00000 0.000001050013 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.6288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -2.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -0.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 0.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 2.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -0.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 -2.9602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 -2.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -2.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 -1.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 155583 > 24107-34-4 > CC1=NC2=C(NC(C)(C)C1)C=CC=C2 > b2d5edf32739c183 $$$$ 155584 ROtclserve11150011212D 0 0.00000 0.000001050016 30 31 0 0 0 0 0 0 0 0 1 V2000 4.8828 -2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.3776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1900 -0.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.3030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0420 -2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -2.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -1.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 0.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 -1.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -2.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -0.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -1.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 155584 > C[CH]1NC2=C(C=CC=C2)N=C(C)[CH]1C > 97530190b151f3b2 $$$$ 155585 ROtclserve11150011212D 0 0.00000 0.000001050028 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 155585 > 10264-23-0 > O=C(CCC1=CC=CC=C1)NC2CCCCC2 > 1b02468c6da0b12a $$$$ 155586 ROtclserve11150011212D 0 0.00000 0.000001050053 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 155586 > COC1=CC=C(NC(=O)CCC2=CC=CC=C2)C=C1 > 527e8a6980723d6d $$$$ 155587 ROtclserve11150011212D 0 0.00000 0.000001050067 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 155587 > ClC1=CC=C(CCC(=O)NC2=CC=CC=C2)C=C1 > c2a2e4262aac457a $$$$ 155588 ROtclserve11150011212D 0 0.00000 0.000001050092 48 51 0 0 0 0 0 0 0 0 1 V2000 5.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -1.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 155588 > 21913-95-1 > ClC1=C(C=CC=C1)C(=NC2=CC=CC=C2)C(=NC3=CC=CC=C3)C4=C(Cl)C=CC=C4 > bfc3e22f817e465b $$$$ 155589 ROtclserve11150011212D 0 0.00000 0.000001050093 48 51 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 155589 > 32382-35-7 > ClC1=CC=C(C=C1)N=C(C2=CC=CC=C2)C(=NC3=CC=C(Cl)C=C3)C4=CC=CC=C4 > 865cb385737f5daf $$$$ 155590 ROtclserve11150011212D 0 0.00000 0.000001050094 72 75 0 0 0 0 0 0 0 0 1 V2000 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 13 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 28 31 1 0 0 0 0 32 33 1 0 0 0 0 25 33 1 0 0 0 0 14 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 6 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 26 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > 155590 > 32349-51-2 > COC1=CC(=CC(=C1OC)OC)C(=NC2=CC=CC=C2)C(=NC3=CC=CC=C3)C4=CC(=C(OC)C(=C4)OC)OC > ea27f8b8805570b2 $$$$ 155591 ROtclserve11150011212D 0 0.00000 0.000001050095 52 55 0 0 0 0 0 0 0 0 1 V2000 10.0288 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8209 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0119 1.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9900 1.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4900 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4845 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -1.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -1.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4223 -1.2638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -1.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6352 -1.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4197 -0.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5493 1.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -1.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 1.2638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 1.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 1.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 155591 > 32349-53-4 > CC1=NOC(=C1C)N=C(C2=CC=CC=C2)C(=NC3=C(C)C(=NO3)C)C4=CC=CC=C4 > ff6dd38977f77b48 $$$$ 155592 ROtclserve11150011212D 0 0.00000 0.000001050098 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 155592 > 19706-86-6 > CC(=O)NC1=CC=C(C=C1)C=NC2=CC=CC=C2 > b50295e627afa5cc $$$$ 155593 ROtclserve11150011212D 0 0.00000 0.000001050100 36 37 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 155593 > NC(=O)C1=C(NC(=CCC2=CC=C(Cl)C=C2)C#N)C=CC=C1 > 27ddaf4a137fd269 $$$$ 155594 ROtclserve11150011212D 0 0.00000 0.000001050119 33 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > 155594 > NC1=C(C=C(C=C1)[N+]([O-])=O)N=CC=CC2=CC=CC=C2 > 88655e4e30927a4f $$$$ 155595 ROtclserve11150011212D 0 0.00000 0.000001050124 34 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 0.4385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5304 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -0.4458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8712 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8597 -1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2225 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -3.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 -3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -2.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 0.2705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 2.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 2.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 3.2413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 1.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 0.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -0.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -0.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -1.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -2.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -3.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 -3.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -2.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 0.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 1.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 155595 > ClC1=CC2=C(N[CH](C[CH](N2)C3=CC=CC=C3)C#N)C=C1 > 46a71da0c904da44 $$$$ 155596 ROtclserve11150011212D 0 0.00000 0.000001050147 34 35 0 0 0 0 0 0 0 0 1 V2000 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 3 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 155596 > C[C](CC1=CC=CC=C1)(NC2=CC=CC=C2)C#N > 01f798ecd6eded68 $$$$ 155597 ROtclserve11150011212D 0 0.00000 0.000001050170 25 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 155597 > 17424-76-9 > CC(=NC1=CC=CC=C1)C2=CC=CS2 > 55176bba3a615017 $$$$ 155598 ROtclserve11150011212D 0 0.00000 0.000001050172 30 31 0 0 0 0 0 0 0 0 1 V2000 3.2321 1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.3933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 0.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 3.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 155598 > CC(C)(NC1=CC=CC=C1)C2=CC=CS2 > 8e93d64aaccaaab4 $$$$ 155599 ROtclserve11150011212D 0 0.00000 0.000001050182 34 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 155599 > 25287-39-2 > CC(=NC1=CC=CC=C1)C2=CC3=C(C=CC=C3)C=C2 > c0b25a24a71c5aa7 $$$$ 155600 ROtclserve11150011212D 0 0.00000 0.000001050184 40 41 0 0 0 0 0 0 0 0 1 V2000 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 155600 > C[CH]1CCCC[CH]1[C](C)(NC2=CC=CC=C2)C#N > fc5236295a49a633 $$$$ 155601 ROtclserve11150011212D 0 0.00000 0.000001050195 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 155601 > 17424-79-2 > CC(C=CC1=CC=CC=C1)=NC2=CC=CC=C2 > d11a11f5b58a54af $$$$ 155602 ROtclserve11150011212D 0 0.00000 0.000001050199 34 35 0 0 0 0 0 0 0 0 1 V2000 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 155602 > CC1=C(C=CC=C1)[C](C)(NC2=CC=CC=C2)C#N > 1dbc13df23d84707 $$$$ 155603 ROtclserve11150011212D 0 0.00000 0.000001050205 31 31 0 0 0 0 0 0 0 0 1 V2000 4.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 3 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 155603 > CC=C(C)[C](C)(NC1=CC=CC=C1)C#N > ecfc0ee88d1429c7 $$$$ 155604 ROtclserve11150011212D 0 0.00000 0.000001050212 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 155604 > 17424-73-6 > C[C](NC1=CC=CC=C1)(C#N)C2=CC=CC=N2 > 589949bb66f62df6 $$$$ 155605 ROtclserve11150011212D 0 0.00000 0.000001050218 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 155605 > 17424-70-3 > C[C](NC1=CC=CC=C1)(C#N)C2=CC=C(Cl)C=C2 > ce04ef8173597bbf $$$$ 155606 ROtclserve11150011212D 0 0.00000 0.000001050231 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 155606 > 35321-17-6 > OC1=C(N[CH](C=CC2=CC=CC=C2)C#N)C=CC=C1 > 36b0cc8b382f3700 $$$$ 155607 ROtclserve11150011212D 0 0.00000 0.000001050241 30 32 0 0 0 0 0 0 0 0 1 V2000 6.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 155607 > 83318-25-6 > C(CC1=CC=CC=C1)C2=NC3=CC=CC=C3O2 > 5cfaf855acb0407c $$$$ 155608 ROtclserve11150011212D 0 0.00000 0.000001050264 27 29 0 0 0 0 0 0 0 0 1 V2000 6.2619 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 0.2805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.1391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1581 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 -1.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 0.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 2 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 155608 > 35321-24-5 > C(CC1=CC=CS1)C2=NC3=CC=CC=C3O2 > 374b53bfdab98967 $$$$ 155609 ROtclserve11150011212D 0 0.00000 0.000001050289 35 37 0 0 0 0 0 0 0 0 1 V2000 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 0.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 12 19 1 0 0 0 0 11 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 155609 > N#C[CH](NC1=CC=CC=C1)[CH]2C[CH]2C3=CC=CC=C3 > f4b20ba2a910584b $$$$ 155610 ROtclserve11150011212D 0 0.00000 0.000001050303 62 65 0 0 0 0 0 0 0 0 1 V2000 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 18 29 1 0 0 0 0 29 30 2 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 31 32 2 0 0 0 0 6 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 5 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 155610 > C(CC1=CC=C(C=C1)N=CC=CC2=CC=CC=C2)C3=CC=C(C=C3)N=CC=CC4=CC=CC=C4 > ee9a3291455e7159 $$$$ 155611 ROtclserve11150011212D 0 0.00000 0.000001050316 68 71 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 12 18 3 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 2 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 155611 > N#C[CH](NC1=CC=C(CCC2=CC=C(N[CH](C=CC3=CC=CC=C3)C#N)C=C2)C=C1)C=CC4=CC=CC=C4 > 06ee6ca5f390f5ff $$$$ 155612 ROtclserve11150011212D 0 0.00000 0.000001050341 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 155612 > O[CH](CN[CH](C=CC1=CC=CC=C1)C#N)C2=CC=CC=C2 > 1b5c78d03307e14c $$$$ 155613 ROtclserve11150011212D 0 0.00000 0.000001050354 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 155613 > O[CH](CN=CC=CC1=CC=CC=C1)C2=CC=CC=C2 > a4827876cf124cec $$$$ 155614 ROtclserve11150011212D 0 0.00000 0.000001050367 29 31 0 0 0 0 0 0 0 0 1 V2000 4.6144 2.2810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6260 -0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 2 4 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 155614 > 53619-34-4 > S=C1N[CH](NC2=C1C=CC=C2)C3=CC=CC=C3 > 2a87c200c0ab0e81 $$$$ 155615 ROtclserve11150011212D 0 0.00000 0.000001050373 33 35 0 0 0 0 0 0 0 0 1 V2000 4.6144 2.2844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 -0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 -1.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 -2.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -0.4798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 2 4 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 155615 > S=C1N[CH](NC2=C1C=CC=C2)C=CC3=CC=CC=C3 > 49afe597dbf57675 $$$$ 155616 ROtclserve11150011212D 0 0.00000 0.000001050385 31 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 0.3143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5304 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -0.5699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8712 -1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 -2.3430 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 -3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8384 -1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 0.1464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 1.2527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 0.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -0.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -1.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -3.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -3.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 1.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 155616 > 38291-72-4 > N#C[CH]1C[CH](NC2=C(N1)C=CC=C2)C3=CC=CS3 > 34e95b1f53650312 $$$$ 155617 ROtclserve11150011212D 0 0.00000 0.000001050410 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 155617 > OCC1=C(N[CH](C=CC2=CC=CC=C2)C#N)C=CC=C1 > f90f5a8b44eddf55 $$$$ 155618 ROtclserve11150011212D 0 0.00000 0.000001050434 33 35 0 0 0 0 0 0 0 0 1 V2000 4.6260 -0.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -0.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -0.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 0.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 -1.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 3 15 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 155618 > C(CC1=CC=CC=C1)C2=NC3=C(CO2)C=CC=C3 > 21db1d39f47e6b00 $$$$ 155619 ROtclserve11150011212D 0 0.00000 0.000001050459 54 57 0 0 0 0 0 0 0 0 1 V2000 7.3755 1.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9565 0.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -0.0108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7541 -0.9889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0109 -1.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4072 -1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 -0.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9516 0.6291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6947 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 0.9027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6892 1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 1.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 3.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 2.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 3.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -2.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 -2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 -3.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 0.5711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3161 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3111 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 -0.1235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3795 -0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 0.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -0.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -2.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -2.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -0.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 1.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 1.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 0.7738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1695 2.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 3.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 3.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 2.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -1.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5938 -0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7621 0.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7468 1.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8701 1.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1611 -0.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9127 -0.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4611 0.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3516 -0.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 11 20 1 0 0 0 0 10 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 29 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 155619 > 35852-26-7 > COC(=O)C1=C[CH]2O[CH]2C(=C[CH]3OC(=O)C(=C)[CH]3[CH](OC(=O)[C]4(C)O[CH]4C)[CH]1O)C > 59b6dba7a000e2ac $$$$ 155620 ROtclserve11150011212D 0 0.00000 0.000001050464 44 46 0 0 0 0 0 0 0 0 1 V2000 5.1081 2.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 0.6198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3551 -0.1621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5777 -1.1370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4786 -1.5709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5777 -2.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 2.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -0.1621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3796 -1.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0647 -1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 -2.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 0.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 0.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -1.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -2.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 -2.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 3.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 3.8065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 0.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 1.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 0.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5765 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 -1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 -3.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 -2.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 -0.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1815 0.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 0.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 1.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 0.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 11 17 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > 155620 > 17066-70-5 > C[CH]1C[CH](OC(C)=O)[CH]2[CH](OC(=O)C2=C)[C]3(C)[CH]1CCC3=O > 9f30576a47b4da0b $$$$ 155621 ROtclserve11150011212D 0 0.00000 0.000001050469 31 32 0 0 0 0 0 0 0 0 1 V2000 4.4215 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7543 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.8139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 2.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -2.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -3.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 -2.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 3.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 2.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 2.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 1.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 155621 > CC=C[C]12CC[CH](CC1=O)C2(C)C > e743f655d33a59c0 $$$$ 155622 ROtclserve11150011212D 0 0.00000 0.000001050471 45 46 0 0 0 0 0 0 0 0 1 V2000 8.5730 0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 -0.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0826 -0.9108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8747 -1.8890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9236 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 -1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.1184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8532 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 -2.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4532 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1094 -0.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8839 0.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 0.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -0.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8107 -2.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -2.8044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 -1.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -2.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -2.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 -0.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -0.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 -0.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 0.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 1.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 2.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 2.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 155622 > C[CH]1[CH]2CCC(=C[CH](CC(=C[CH]2OC1=O)C)OC(C)=O)C > 81849fcada1f07c0 $$$$ 155623 ROtclserve11150011212D 0 0.00000 0.000001050496 38 40 0 0 0 0 0 0 0 0 1 V2000 7.1279 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3959 0.5930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5298 0.0930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5298 -0.9070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5836 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 0.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 2.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 0.5998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0321 0.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -0.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -0.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 0.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 0.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -1.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -2.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -1.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -1.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -1.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 2.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 1.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 2.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 1.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 2.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 0.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 0.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 155623 > 28254-53-7 > C[C]12CC[CH]3[CH](OC(=O)C3=C)[CH]1C(=C)CC[CH]2O > 98be0d83dc574ea4 $$$$ 155632 ROtclserve11150011212D 0 0.00000 0.000001050499 43 45 0 0 0 0 0 0 0 0 2 V2000 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 3.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 3.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 2.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 1.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 -0.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 M CHG 4 2 1 21 1 23 -1 24 -1 M END > 155632 > [O-][N+](=O)C1=CC(=C(S[CH]2CC[CH](Cl)[CH]3CCCC[CH]23)C=C1)[N+]([O-])=O > 1b71c439a3d87eff $$$$ 155633 ROtclserve11150011212D 0 0.00000 0.000001050524 29 31 0 0 0 0 0 0 0 0 1 V2000 6.7634 0.8467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2856 2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 1.8126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5314 0.7127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0314 -0.1533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5245 -1.0633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0345 -1.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 0.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 0.7288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9621 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2339 1.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 3.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 2.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4024 2.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -0.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -1.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 -0.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4103 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 0.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -0.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -1.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -1.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 11 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 155633 > O[CH]1CC[CH](O)[CH]2[CH]3C[CH](C=C3)[CH]12 > a87c98715a321e44 $$$$ 155634 ROtclserve11150011212D 0 0.00000 0.000001050526 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -0.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 6 1 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 155634 > N[CH]1CC[CH](Br)[CH]2CCCC[CH]12 > 64230443d47dc4e4 $$$$ 155635 ROtclserve11150011212D 0 0.00000 0.000001050551 31 32 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1340 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 2.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 2.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 -0.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -1.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -1.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 8 11 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 155635 > ClC(Cl)(Cl)[CH]1CC[CH](Br)[CH]2CCCC[CH]12 > c7ae44d47e4ca322 $$$$ 155636 ROtclserve11150011212D 0 0.00000 0.00000115180 999-99-9 27 30 0 0 0 0 0 0 0 0 2 V2000 3.5786 0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 0.3906 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1621 -0.3222 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -0.5208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9886 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -2.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -1.9519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -2.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -2.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 0.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 0.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 1.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 2.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 2.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 2.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 2.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 2 1 5 -1 M END > 155636 > 999-99-9 > [O-][N+](=O)O[Ag]123C4=C1CCC2=C3CCCC4 > e5377283eef26323 $$$$ 155637 ROtclserve11150011212D 0 0.00000 0.000001050564 42 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 155637 > O=C(N[CH]1CCC[CH]2CCCC[CH]12)C3=CC=CC=C3 > b72097a44500c339 $$$$ 155638 ROtclserve11150011212D 0 0.00000 0.000001050581 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -0.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -0.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 155638 > O[CH]1CCC[CH]2CCCC[CH]12 > d28f05d5c3cc90cc $$$$ 155639 ROtclserve11150011212D 0 0.00000 0.000001050603 25 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 155639 > 6085-21-8 > CCOC(=O)C(=NN)C(=O)OCC > e72ff1a6adc04831 $$$$ 155640 ROtclserve11150011212D 0 0.00000 0.000001050609 31 33 0 0 0 0 0 0 0 0 1 V2000 5.0345 -1.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 -1.0633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0314 -0.1533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5314 0.7127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0223 1.8126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8542 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 0.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 0.8467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2856 2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 0.7288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9621 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -1.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -0.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4024 2.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4455 0.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 1.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3833 -0.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1867 -0.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2339 1.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 3.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 2.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 0.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -0.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -1.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -1.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 11 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 155640 > O[CH]1CC[CH](O)[CH]2[CH]3CC[CH](C3)[CH]12 > de1f749c03ba1335 $$$$ 155641 ROtclserve11150011212D 0 0.00000 0.000001050611 31 32 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.0173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 0.4827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 1.4827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 2.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 2.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 2.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 0.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 2.4871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 1.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 2.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 -0.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -0.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -0.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 155641 > ClC(Cl)(Cl)[CH]1CCC[CH]2CCCC[CH]12 > a1c45dae80ca62c5 $$$$ 155642 ROtclserve11150011212D 0 0.00000 0.000001050613 29 30 0 0 0 0 0 0 0 0 1 V2000 3.5000 2.4332 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 1.0668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7323 0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 0.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 1.5672 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 1.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 0.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -1.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 -0.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -1.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 -2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -1.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -3.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -2.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -1.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -1.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 -0.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 2 12 1 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 155642 > BrC1(Br)[CH]2CCCCC=CCC[CH]12 > a6f3d9f8e371a736 $$$$ 155643 ROtclserve11150011212D 0 0.00000 0.000001050626 27 29 0 0 0 0 0 0 0 0 1 V2000 5.8013 -0.0153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3235 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5693 -0.1492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0693 -1.0153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5624 -1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -1.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 -2.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -2.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 -0.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4834 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 0.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 0.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 0.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -0.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 155643 > C1CC[CH]2[CH]3CC[CH](O3)[CH]2C1 > 2d3368b83f23ada4 $$$$ 155644 ROtclserve11150011212D 0 0.00000 0.000001050633 42 43 0 0 0 0 0 0 0 0 1 V2000 7.1131 -1.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 -1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6131 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 -1.0863 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6957 -0.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 0.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8031 -2.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -2.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8031 0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 155644 > 19835-71-3 > BrC1=CC=C(C=C1)C(=O)COC(=O)C2CCCCCCC2 > 45b305dc7cf1f92b $$$$ 155645 ROtclserve11150011212D 0 0.00000 0.00000115189 14948-68-6 20 22 0 0 0 0 0 0 0 0 1 V2000 2.8037 2.0503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -0.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 1.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 1.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -0.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -0.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 0.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 -0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -0.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 155645 > 14948-68-6 > IC1C2CC3C(C2)C(=O)OC13 > e4bf0cc69ccbc770 $$$$ 155646 ROtclserve11150011212D 0 0.00000 0.000001050638 27 27 0 0 0 0 0 0 0 0 1 V2000 5.6131 0.6452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.6452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2304 -0.2787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9375 -0.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 1.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -0.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -1.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 155646 > 1551-75-3 > N[CH]1CCCCCC[CH]1O > 08e6d5e0f7c8b44c $$$$ 155647 ROtclserve11150011212D 0 0.00000 0.000001050653 26 26 0 0 0 0 0 0 0 0 1 V2000 6.6906 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -1.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 1.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 155647 > 36639-40-4 > COC(OC)C1C=CC=CC=C1 > aa5da311fa4c781e $$$$ 155648 ROtclserve11150011212D 0 0.00000 0.000001050662 28 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 155648 > 2198-20-1 > C1CCCCC=CCCC1 > adb028a46a928eff $$$$ 155649 ROtclserve11150011212D 0 0.00000 0.000001050666 20 21 0 0 0 0 0 0 0 0 1 V2000 2.2412 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.0087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7543 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -2.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -2.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 155649 > 497-35-8 > C=C1C[CH]2CC[CH]1C2 > 356320964db477a1 $$$$ 155650 ROtclserve11150011212D 0 0.00000 0.000001050668 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.3450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -0.6053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7089 -0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 1.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 1.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -0.2226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6002 -2.0079 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 -1.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -0.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 0.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 1.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 1.7061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 2.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 2.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 2.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 2.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 1.7061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 1.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 0.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 2 10 1 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 155650 > 1196-95-8 > BrC1(Br)[CH]2CCCCCC[CH]12 > af0a3a2dbdab9a9b $$$$ 155651 ROtclserve11150011212D 0 0.00000 0.000001050678 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 155651 > 7623-24-7 > C=C[CH]1CCCC[CH]1C=C > 58406c7f87894cd6 $$$$ 155652 ROtclserve11150011212D 0 0.00000 0.000001050691 40 40 0 0 0 0 0 0 0 0 1 V2000 6.1131 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 -1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 -2.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4231 -2.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6501 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 -1.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0161 -0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 -1.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -1.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 -2.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > 155652 > 25023-19-2 > CC(C)(C)OOC(=O)C1CCCCCCC1 > dc3dfd22752cd14c $$$$ 155653 ROtclserve11150011212D 0 0.00000 0.000001050716 16 15 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 155653 > 22065-26-5 > CCOCCO > bd654be59f5902ac $$$$ 155654 ROtclserve11150011212D 0 0.00000 0.000001050729 46 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 155654 > CC(C)(C)C1CCC(CC1)OC(=O)C2=C(C=CC=C2)C(O)=O > d5b136c195cc3831 $$$$ 155655 ROtclserve11150011212D 0 0.00000 0.000001050743 48 49 0 0 0 0 0 0 0 0 1 V2000 5.6447 -1.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -1.3280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.3451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6131 1.2689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2304 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 3.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 1.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 1.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 1.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 -2.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -3.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -3.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -2.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 0.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 2.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.8075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 3.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 3.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.8075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 2.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.6464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 0.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -0.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -0.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 0.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 0.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 3.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 3.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 155655 > CCS(=O)(=O)O[CH]1CCCCCC[CH]1NC(=O)C2=CC=CC=C2 > cb2f91ee2361589c $$$$ 155656 ROtclserve11150011212D 0 0.00000 0.000001050753 25 25 0 0 0 0 0 0 0 0 1 V2000 6.1131 -0.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -0.0000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 155656 > 21406-55-3 > Br[Hg]C1CCCCCCC1 > b7b2546cb4640eae $$$$ 155657 ROtclserve11150011212D 0 0.00000 0.000001050757 41 42 0 0 0 0 0 0 0 0 2 V2000 2.3827 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -0.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 0.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 -1.5193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6131 -2.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.5193 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.1131 0.2127 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1131 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6131 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6131 -0.6533 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6131 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 2.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 2.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -0.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -0.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -1.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 1.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 1.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 12 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 4 15 1 17 -1 18 1 21 -1 M END > 155657 > [O-][N+](=O)C1=C(C=C(C=C1)C(=O)OC2CCCCCCC2)[N+]([O-])=O > 3259c2e27c688e29 $$$$ 155658 ROtclserve11150011212D 0 0.00000 0.000001050778 42 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 155658 > 2455-13-2 > CC(C)(C)C1CCC(CC1)[S](=O)C2=CC=CC=C2 > 0cae174db38f95f3 $$$$ 155659 ROtclserve11150011212D 0 0.00000 0.000001050789 22 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 155659 > 35043-92-6 > O=C1C=CC(=O)[CH]2CC=CC[CH]12 > e90619cdf1248dcc $$$$ 155660 ROtclserve11150011212D 0 0.00000 0.000001050797 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.6029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.1029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -1.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 155660 > 51776-94-4 > O[CH]1CCCCCCCC[CH]1Cl > fd806cdc55a62dc0 $$$$ 155661 ROtclserve11150011212D 0 0.00000 0.000001050818 20 21 0 0 0 0 0 0 0 0 1 V2000 2.2588 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.3789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2156 0.6211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7378 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9836 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 1.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8624 1.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3218 -0.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 155661 > 934-30-5 > OC(=O)[CH]1C[CH]2C[CH]1C=C2 > d9e25918fbba1519 $$$$ 155662 ROtclserve11150011212D 0 0.00000 0.000001050830 36 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 155662 > CC(C)(C)C1CCC(CC1)OC(=O)C(O)=O > 461389661a5a0533 $$$$ 155663 ROtclserve11150011212D 0 0.00000 0.000001050842 46 47 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M CHG 4 7 1 9 -1 12 1 14 -1 M END > 155663 > CC(C)(C)C1CCC(CC1)[S](=O)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O > 3bc19d83489ddb14 $$$$ 155664 ROtclserve11150011212D 0 0.00000 0.000001050851 22 23 0 0 0 0 0 0 0 0 1 V2000 6.0986 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7186 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 155664 > 21448-77-1 > OC(=O)[CH]1[CH]2CCCC[CH]12 > f16462fc03555fdb $$$$ 155665 ROtclserve11150011212D 0 0.00000 0.000001050875 33 33 0 0 0 0 0 0 0 0 1 V2000 4.3748 0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 0.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -0.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -0.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > 155665 > NC1CCCCC(O)CCCC1 > 056f857ece4b36b9 $$$$ 155666 ROtclserve11150011212D 0 0.00000 0.000001050896 32 32 0 0 0 0 0 0 0 0 1 V2000 4.3749 -0.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 0.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 155666 > 32453-08-0 > OC1CCCCC(O)CCCC1 > 6ed54bc297ce33ef $$$$ 155667 ROtclserve11150011212D 0 0.00000 0.000001050916 42 43 0 0 0 0 0 0 0 0 1 V2000 7.1131 -1.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 -1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6131 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1131 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 -1.0863 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6957 -0.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 0.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8031 -2.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -2.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8031 0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 155667 > BrC1=CC=C(C=C1)C(=O)COC(=O)C2CCCCCCC2 > 45b305dc7cf1f92b $$$$ 155668 ROtclserve11150011212D 0 0.00000 0.000001050921 22 23 0 0 0 0 0 0 0 0 1 V2000 3.9790 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.0449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -2.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 2.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -0.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 155668 > 21744-12-7 > O=NN1CC2CCC1CC2 > 68860cc597ccabad $$$$ 155669 ROtclserve11150011212D 0 0.00000 0.000001050923 54 56 0 0 0 0 0 0 0 0 2 V2000 3.3066 3.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 2.3296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2304 1.4057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9375 0.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 2.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 3.1956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1131 3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 4.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 4.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6131 4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6131 2.3296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6131 2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 -3.0957 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8001 -2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2483 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4731 -2.8369 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8341 -2.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 4.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 4.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 3.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 2.8451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 1.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 3.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 2.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 0.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 4.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 4.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -1.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 -3.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 -2.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 6 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 28 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M CHG 4 15 1 21 -1 24 1 30 -1 M END > 155669 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)O[CH]2CCCCCC[CH]2OC(=O)C3=CC=C(C=C3)[N+]([O-])=O > 5b2daa186de69016 $$$$ 155678 ROtclserve11150011212D 0 0.00000 0.000001050939 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 3.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.7784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 2.8514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 1.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 155678 > 52036-16-5 > COC1=C(O)C=CC(=C1)C=C2NC(=O)NC2=O > 813a26cfcc31084e $$$$ 155692 ROtclserve11150011212D 0 0.00000 0.000001050943 36 37 0 0 0 0 0 0 0 0 1 V2000 3.1315 -0.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 0.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -0.7970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0388 -1.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0388 -2.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9851 -2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -0.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3777 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3777 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -2.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.6060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 1.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 1.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 2.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 0.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -0.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 -0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 -1.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0133 -2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -2.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7421 -1.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7421 -1.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -0.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0133 -0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -2.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 1.6413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 2.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 155692 > 52019-07-5 > CN(N=O)C(=O)N[CH]1[CH](CO)O[CH]2OC(C)(C)O[CH]12 > b52bb657c296d919 $$$$ 155693 ROtclserve11150011212D 0 0.00000 0.000001050968 41 44 0 0 0 0 0 0 0 0 2 V2000 6.3136 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -3.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 0.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 3.4995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2336 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8505 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -2.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -3.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 -4.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -4.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 2.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 1.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 3.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 4.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 4.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 4.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M CHG 1 19 1 M END > 155693 > 93841-50-0 > COC1=CC2=C(NC3=C(C)C4=C(C=[N+](C)C=C4)C(=C23)C)C=C1 > caad1e406410a779 $$$$ 155694 ROtclserve11150011212D 0 0.00000 0.000001050970 44 47 0 0 0 0 0 0 0 0 2 V2000 6.3136 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 3.4995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2336 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 0.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -3.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8505 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 2.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 1.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 3.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 4.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 4.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 4.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -3.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 -4.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -4.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -2.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M CHG 1 10 1 M END > 155694 > COC1=CC2=C(C=C1)N(C)C3=C(C)C4=C(C=[N+](C)C=C4)C(=C23)C > 7f7321ef355a4738 $$$$ 155695 ROtclserve11150011212D 0 0.00000 0.000001050971 44 47 0 0 0 0 0 0 0 0 1 V2000 8.6278 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 0.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0788 -4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -3.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 3.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3178 -0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1647 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9378 0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 1.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -0.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -0.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 -3.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 -4.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 -4.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 -1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -2.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -1.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 2.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 1.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 3.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 4.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2051 2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 4 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 155695 > COC1=CC2=C(C=C1)N(CCO)C3=C(C)C4=CC=NC=C4C(=C23)C > c0c463bc8161a831 $$$$ 155696 ROtclserve11150011212D 0 0.00000 0.000001050982 32 34 0 0 0 0 0 0 0 0 1 V2000 5.2619 -1.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 0.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.6141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9405 0.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7485 -0.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 3.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 0.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 2.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 155696 > 31056-42-5 > OC[CH]1O[CH]([CH](O)[CH]1O)C2=NNC3=C(O)N=NC(=C23)O > 1c88452f602c2e43 $$$$ 155697 ROtclserve11150011212D 0 0.00000 0.000001051007 41 43 0 0 0 0 0 0 0 0 1 V2000 4.2101 -0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -1.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1595 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6789 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 2.2734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 1.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -1.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4877 -1.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1357 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 0.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 2.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 1.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 0.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 4 17 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 155697 > CCOC(=O)CN1C(=O)CN=C(C2=NC=CC=C2)C3=C1C=CC(=C3)Cl > 83192142443cff7a $$$$ 155698 ROtclserve11150011212D 0 0.00000 0.000001051011 22 24 0 0 0 0 0 0 0 0 1 V2000 7.4070 -1.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.5131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 155698 > 261-90-5 > N1C2=C(SC3=C1C=CN=C3)C=CC=C2 > 02bb81a4e8715956 $$$$ 155699 ROtclserve11150011212D 0 0.00000 0.000001051012 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -0.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 155699 > 52019-14-4 > CO[CH]1O[CH](CO)[CH]2OC(=O)N[CH]2[CH]1O > 6da4bfe70a161cc8 $$$$ 155700 ROtclserve11150011212D 0 0.00000 0.000001051022 40 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 155700 > COC(=O)C=CN(CC1=CC=CC=C1)CC2=CC=CC=C2 > ebb68c89922277d5 $$$$ 155701 ROtclserve11150011212D 0 0.00000 0.000001051030 40 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 1 2 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 155701 > COC(=O)C(Br)=CN(CC1=CC=CC=C1)CC2=CC=CC=C2 > b9bb31e0ea24dd62 $$$$ 155702 ROtclserve11150011212D 0 0.00000 0.000001051039 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 155702 > 65053-26-1 > NC1=C(NC2=CC=NC=C2)C=CC=C1 > d2f908af9a49b742 $$$$ 155703 ROtclserve11150011212D 0 0.00000 0.000001051043 23 25 0 0 0 0 0 0 0 0 1 V2000 5.6103 2.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 1.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 155703 > 66571-30-0 > C1=CC2=C(C=C1)N(N=N2)C3=CC=NC=C3 > ffe642188efc19b2 $$$$ 155704 ROtclserve11150011212D 0 0.00000 0.000001051044 19 20 0 0 0 0 0 0 0 0 1 V2000 5.4805 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 155704 > 7033-50-3 > CC1=NC2=C(C=C(Cl)C=C2)C(=O)O1 > 58b5e6fb9ea89a58 $$$$ 155705 ROtclserve11150011212D 0 0.00000 0.000001051045 26 27 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 155705 > 4972-19-4 > NC1=C(SC2=C(C=NC=C2)[N+]([O-])=O)C=CC=C1 > 14803616e0e5b3ac $$$$ 155706 ROtclserve11150011212D 0 0.00000 0.000001051050 31 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8162 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 2 2 1 20 -1 M END > 155706 > 20525-88-6 > CC(=O)NC1=C(SC2=C(C=NC=C2)[N+]([O-])=O)C=CC=C1 > b732553c2d571f2e $$$$ 155707 ROtclserve11150011212D 0 0.00000 0.000001051057 14 14 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 4 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 155707 > 15590-90-6 > [O-][N+](=O)C1=CNC=CC1=O > b48fd7ad54d68e25 $$$$ 155708 ROtclserve11150011212D 0 0.00000 0.000001051058 20 20 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 155708 > 94602-04-7 > CCOC1=C(C=NC=C1)[N+]([O-])=O > 26a6e0f4a3f4d6cd $$$$ 155723 ROtclserve11150011212D 0 0.00000 0.000001051063 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 155723 > 13287-64-4 > CC(=O)OCC1=CC=CC(=N1)C > 197235e05be35ca4 $$$$ 155745 ROtclserve11150011212D 0 0.00000 0.000001051084 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 155745 > 1861-32-1 > COC(=O)C1=C(Cl)C(=C(C(=C1Cl)Cl)C(=O)OC)Cl > 25a9eec1cb43e029 $$$$ 155755 ROtclserve11150011212D 0 0.00000 0.000001051088 32 31 0 0 0 0 0 0 0 0 1 V2000 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 155755 > 5012-52-2 > CCCCNC(=O)OCC=CCC(Cl)(Cl)Cl > 226043d79065bc76 $$$$ 155796 ROtclserve11150011212D 0 0.00000 0.000001051101 33 35 0 0 0 0 0 0 0 0 1 V2000 6.7619 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7619 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5000 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2249 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 8 9 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 155796 > CC1=CN([CH]2C[CH]3O[P](O)(=O)OC[CH]3O2)C(=O)NC1=O > 83e6f7e8350e3ff5 $$$$ 155825 ROtclserve11150011212D 0 0.00000 0.000001051126 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 155825 > 2741-57-3 > ClC(Cl)C1=C(C=CC=C1)C(Cl)(Cl)Cl > bbac8f8e356a93d4 $$$$ 155827 ROtclserve11150011212D 0 0.00000 0.000001051127 8 8 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.6739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.6739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > 155827 > 10327-87-4 > ClC1=NC(=NN1)Cl > 98cee9542cc63f1e $$$$ 155867 ROtclserve11150011212D 0 0.00000 0.000001051128 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 M END > 155867 > 1012-84-6 > OC(=O)C1=C(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl > 5f1da1e476fe63c2 $$$$ 155877 ROtclserve11150011212D 0 0.00000 0.000001051130 36 39 0 0 0 0 0 0 0 0 2 V2000 3.6730 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.6801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3199 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5092 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 0.6801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 2.6801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 7 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 18 20 1 0 0 0 0 1 5 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 M CHG 1 5 1 M END > 155877 > ClC1=CC(=C(C[N+]23CN4CN(CN(C4)C2)C3)C=C1Cl)Cl > 9e39235f16948323 $$$$ 155944 ROtclserve11150011212D 0 0.00000 0.00000115240 999-99-9 40 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1346 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7210 0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6726 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6743 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9939 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3972 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2072 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8255 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8541 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8321 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2262 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8319 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0391 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7094 2.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8437 3.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 8 10 1 0 0 0 0 14 16 1 0 0 0 0 19 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 155944 > 999-99-9 > CO.CSCC1OC(C(O)C1O)N2N=NC3=C2N=CN=C3N > 997d9d18a3be08f8 $$$$ 155945 ROtclserve11150011212D 0 0.00000 0.000001051136 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7047 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8434 2.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 3.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 155945 > 53458-19-8 > CSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(Cl)N=C23 > 25768b5555725827 $$$$ 155946 ROtclserve11150011212D 0 0.00000 0.000001051161 56 59 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.7674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.2052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -0.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 -0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -0.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 0.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 2.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 2.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 1.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 1.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8725 -1.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7203 -1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4966 -0.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -1.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -0.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 22 29 2 0 0 0 0 23 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 15 32 1 0 0 0 0 5 32 2 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 155946 > 51471-51-3 > COC(=O)C1=CC=C(C=C1)N(C)CC2=NC3=C(NC2)N=C(N)N=C3SCC4=CC=CC=C4 > 702e47067b68f060 $$$$ 155948 ROtclserve11150011212D 0 0.00000 0.000001051165 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 155948 > 61137-47-1 > COC(=O)C1CCC(CC1)NC(=O)N(CCCl)N=O > ceee5cd29cfcb036 $$$$ 155949 ROtclserve11150011212D 0 0.00000 0.000001051186 35 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 155949 > 61137-48-2 > COC1CCC(CC1)NC(=O)N(CCCl)N=O > 88f7aafca90c2a14 $$$$ 155950 ROtclserve11150011212D 0 0.00000 0.000001051201 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 155950 > 60285-32-7 > COC(=O)C1CCC(CC1)NC(=O)N(CCCl)N=O > ceee5cd29cfcb036 $$$$ 155951 ROtclserve11150011212D 0 0.00000 0.000001051222 22 22 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 10 -1 M END > 155951 > 54321-79-8 > NC(=O)C1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O > 44f746b092e2873f $$$$ 155952 ROtclserve11150011212D 0 0.00000 0.000001051230 24 24 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 155952 > 52388-77-9 > CN(C)N=NC1=C(Cl)C=C(C=C1)[N+]([O-])=O > 26a780c56e0d8738 $$$$ 155953 ROtclserve11150011212D 0 0.00000 0.000001051233 33 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.2148 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2731 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 0.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 4.2852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 1.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 1.8825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 2.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 3.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 3.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 5 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 3 10 1 12 -1 13 1 M END > 155953 > NC(=O)C1=C(C=CC(=C1)[N+]([O-])=O)[N+]2=NN(CCCl)CC2 > 02a4f908cfb41b4a $$$$ 155954 ROtclserve11150011212D 0 0.00000 0.000001051258 20 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 155954 > COC(=O)C1=C(N)C(=CC(=C1)I)I > 635bc1585ffac196 $$$$ 155955 ROtclserve11150011212D 0 0.00000 0.000001051260 60 63 0 0 0 0 0 0 0 0 1 V2000 8.6482 -0.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6482 -1.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7822 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 -1.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1372 0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7305 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1482 1.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4572 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3183 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3128 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9006 3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4938 4.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0816 4.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 1.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5604 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 1.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5142 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7822 -2.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6482 -3.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5142 -2.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5142 -4.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6482 -4.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2006 -0.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7605 0.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7672 -0.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 0.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5650 1.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5172 3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5832 4.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4461 5.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5800 5.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2471 4.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2949 3.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 0.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1176 2.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 2.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 3.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 3.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 1.5279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0511 -1.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -5.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0511 -5.2997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8242 -4.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 2 30 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 30 33 2 0 0 0 0 3 31 1 0 0 0 0 34 35 1 0 0 0 0 32 35 1 0 0 0 0 1 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 155955 > 69304-62-7 > COC1=NC(=O)N(C=N1)[CH]2C[CH](OC(=O)C3=CC=C(C)C=C3)[CH](COC(=O)C4=CC=C(C)C=C4)O2 > 7e907d84bcc50fd4 $$$$ 155956 ROtclserve11150011212D 0 0.00000 0.000001051270 59 61 0 0 0 0 0 0 0 0 1 V2000 5.8424 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.4413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 -0.1465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 -1.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 0.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2797 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7660 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5092 3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.3923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 3.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 5.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 3.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -4.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -5.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 -0.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 0.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 2.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9240 2.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9699 3.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0943 3.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5636 1.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3597 0.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 1.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -0.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 4.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 5.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 6.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 6.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 5.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -2.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -4.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 -5.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -6.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -5.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -4.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 2 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 155956 > CCOC(=O)N[CH]1C[CH](OC(=O)C2=CC=C(C)C=C2)[CH](COC(=O)C3=CC=C(C)C=C3)O1 > 6278f5cdb267eafe $$$$ 155957 ROtclserve11150011212D 0 0.00000 0.00000115252 999-99-9 82 84 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4680 3.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4625 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8802 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8693 2.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0503 4.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8802 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1892 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6436 5.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0448 4.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2924 3.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5712 2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3802 1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2314 6.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6326 5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2979 3.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3802 0.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2259 6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7101 4.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5142 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8137 6.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1169 5.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7156 4.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5142 -0.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 0.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 5.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 -2.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -0.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7266 4.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -2.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 4.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -2.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -5.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 -5.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -5.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -6.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4926 2.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 2.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4992 1.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7556 2.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0270 5.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2970 3.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8497 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1215 4.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9327 1.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9792 6.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2492 5.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9172 0.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3153 6.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1781 7.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3121 7.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 5.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 3.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 5.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 2.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1851 -2.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 0.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 0.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 4.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 4.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 3.5279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -4.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1851 -4.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -5.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1851 -5.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 -6.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -7.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 -6.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 13 14 1 0 0 0 0 16 19 1 0 0 0 0 31 34 1 0 0 0 0 43 44 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 0 0 0 0 5 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 18 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 155957 > 999-99-9 > CO.COC(NC(=O)C1=CC=C(C)C=C1)=NC(=O)NC2CC(OC(=O)C3=CC=C(C)C=C3)C(COC(=O)C4=CC=C(C)C=C4)O2 > 940a9e183c3da8d8 $$$$ 155958 ROtclserve11150011212D 0 0.00000 0.000001051280 44 45 0 0 0 0 0 0 0 0 1 V2000 5.8615 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1216 -1.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0678 -0.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4604 -2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 0.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 2.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -3.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -2.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5827 -1.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 -2.1345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0678 -2.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4604 -1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4755 0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 0.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 -0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 -0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0960 -2.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 -2.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8248 -1.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -0.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 1.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 2.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 3.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 4.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -2.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -3.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -4.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 -2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 -2.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8248 -1.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 -0.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0960 -0.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 155958 > 54946-38-2 > CCOCCNC[CH]1O[CH](OC)[CH]2OC(C)(C)O[CH]12 > 1d4ebb78178ae2b9 $$$$ 156045 ROtclserve11150011212D 0 0.00000 0.000001051304 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 156045 > 7351-52-2 > NCC(C1=CC=CC=C1)C2=CC=CC=C2 > 0ef9d539c22f4d76 $$$$ 156073 ROtclserve11150011212D 0 0.00000 0.000001051326 21 22 0 0 0 0 0 0 0 0 1 V2000 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3819 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 156073 > 1646-27-1 > COC(=O)C1=CC2=CC=CC=C2O1 > 2bdd987bf83bdc53 $$$$ 156080 ROtclserve11150011212D 0 0.00000 0.000001051328 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 0.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 156080 > 83846-66-6 > CC1=CC=C(C=C1)C2(CC2)C(O)=O > 87dc55eb4af0dd01 $$$$ 156081 ROtclserve11150011212D 0 0.00000 0.000001051349 32 34 0 0 0 0 0 0 0 0 1 V2000 6.5586 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 0.9806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6618 1.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 1.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8368 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8368 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 2.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 2.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 1.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 -0.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -0.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 156081 > 2784-27-2 > OC1=CC=C(C=C1)[C]2(NC(=O)NC2=O)C3=CC=CC=C3 > 2ef0d3d5688e2b39 $$$$ 156082 ROtclserve11150011212D 0 0.00000 0.000001051365 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 156082 > 17213-57-9 > COC1=CC(=CC(=C1)OC)C(Cl)=O > 3ebb569cd1b48e44 $$$$ 156083 ROtclserve11150011212D 0 0.00000 0.000001051369 17 17 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 M CHG 4 1 -1 2 1 11 1 13 -1 M END > 156083 > 66-56-8 > OC1=CC=CC(=C1[N+]([O-])=O)[N+]([O-])=O > d6ccebccc27e143a $$$$ 156084 ROtclserve11150011212D 0 0.00000 0.000001051373 30 29 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 156084 > 54151-35-8 > CCCN(CCC)CC(C)=O > a1dabf1d430a8a11 $$$$ 156085 ROtclserve11150011212D 0 0.00000 0.000001051389 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 15 18 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 156085 > 61541-97-7 > CC1=CC=C(OCC=CCSC2=CC=C(Br)C=C2)C=C1 > b726fdd969270295 $$$$ 156086 ROtclserve11150011212D 0 0.00000 0.000001051395 40 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 156086 > CC1=CC=C(OCC=CCSC2=CC=C(C)C=C2)C=C1 > 5b9fe8e681c83a77 $$$$ 156087 ROtclserve11150011212D 0 0.00000 0.000001051399 42 43 0 0 0 0 0 0 0 0 1 V2000 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 156087 > CC1=CC=C(OCC=CCS(=O)(=O)C2=CC=C(C)C=C2)C=C1 > 485f7a71a871abd8 $$$$ 156088 ROtclserve11150011212D 0 0.00000 0.000001051420 42 44 0 0 0 0 0 0 0 0 1 V2000 8.0622 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 2.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 1.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 1.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 156088 > 61541-87-5 > O=S(=O)(CC=CCOC1=CC=CC=C1)C2=CC3=C(C=CC=C3)C=C2 > 2f0f7b451e237cef $$$$ 156089 ROtclserve11150011212D 0 0.00000 0.000001051445 39 40 0 0 0 0 0 0 0 0 1 V2000 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 156089 > 61541-89-7 > CC1=CC=C(OCC=CCS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1 > aafda29ff7b2b1bf $$$$ 156090 ROtclserve11150011212D 0 0.00000 0.000001051469 42 42 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 156090 > CNC(=O)CC[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC > 84b1da73f0de2b43 $$$$ 156091 ROtclserve11150011212D 0 0.00000 0.000001051494 39 39 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 156091 > 83870-97-7 > CNC(=O)CC[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O > eb9191d266a18fdc $$$$ 156092 ROtclserve11150011212D 0 0.00000 0.000001051514 68 70 0 0 0 0 0 0 0 0 1 V2000 6.4248 4.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 3.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5382 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2439 3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1836 2.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9496 3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6515 1.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 3.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7462 5.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 3.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 2.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8736 2.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6586 2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3482 3.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4246 4.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5511 4.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4908 4.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 5.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 2.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 1.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 1.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 3.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 3.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 2 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 2 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 6 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 156092 > CCOC(=O)C(CC1=CC(=C(OCC2=CC=CC=C2)C=C1)OCC3=CC=CC=C3)(NC=O)C(=O)OCC > e0b0a3b8b4ebfcd2 $$$$ 156093 ROtclserve11150011212D 0 0.00000 0.000001051523 41 41 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 156093 > CNCCC[CH](CO)NS(=O)(=O)C1=CC=C(C)C=C1 > 6505df7e75ff6ee0 $$$$ 156094 ROtclserve11150011212D 0 0.00000 0.000001051529 37 37 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 156094 > COC(=O)C(NC(=O)COC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OC > 45e92209cd49829d $$$$ 156095 ROtclserve11150011212D 0 0.00000 0.00000115271 999-99-9 107117 0 0 0 0 0 0 0 0 2 V2000 5.4819 -0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 4.6729 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1296 1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 2.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 -2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0206 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0206 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7598 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3501 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9116 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9159 2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8593 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8807 -3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 -2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8069 2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6993 3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -0.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 0.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -0.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1113 -0.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 -2.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9881 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -2.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 2.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 3.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9698 -2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 -3.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1577 -3.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4316 -0.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -3.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 3.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8489 2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 2.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 -3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5164 -2.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -2.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -3.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3269 2.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 3.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 15 28 2 0 0 0 0 15 29 1 0 0 0 0 16 30 2 0 0 0 0 16 31 1 0 0 0 0 18 32 2 0 0 0 0 18 33 1 0 0 0 0 19 34 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 2 0 0 0 0 22 38 1 0 0 0 0 23 39 2 0 0 0 0 24 40 1 0 0 0 0 25 41 2 0 0 0 0 26 42 1 0 0 0 0 27 43 2 0 0 0 0 28 44 1 0 0 0 0 29 45 2 0 0 0 0 30 46 1 0 0 0 0 31 47 2 0 0 0 0 32 48 1 0 0 0 0 33 49 2 0 0 0 0 34 50 1 0 0 0 0 35 51 2 0 0 0 0 36 52 2 0 0 0 0 38 53 2 0 0 0 0 40 54 2 0 0 0 0 42 55 2 0 0 0 0 44 56 2 0 0 0 0 46 57 2 0 0 0 0 48 58 2 0 0 0 0 50 59 2 0 0 0 0 6 7 1 0 0 0 0 11 14 2 0 0 0 0 8 17 2 0 0 0 0 37 52 1 0 0 0 0 39 53 1 0 0 0 0 41 54 1 0 0 0 0 43 55 1 0 0 0 0 45 56 1 0 0 0 0 47 57 1 0 0 0 0 49 58 1 0 0 0 0 51 59 1 0 0 0 0 2 60 1 0 0 0 0 3 61 1 0 0 0 0 4 62 1 0 0 0 0 5 63 1 0 0 0 0 8 64 1 0 0 0 0 11 65 1 0 0 0 0 14 66 1 0 0 0 0 17 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 46 94 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 50 98 1 0 0 0 0 51 99 1 0 0 0 0 52100 1 0 0 0 0 53101 1 0 0 0 0 54102 1 0 0 0 0 55103 1 0 0 0 0 56104 1 0 0 0 0 57105 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 M RAD 1 1 2 M END > 156095 > 999-99-9 > S1S[Rh]123([AsH](C=C[AsH]2(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)[AsH](C=C[AsH]3(C8=CC=CC=C8)C9=CC=CC=C9)(C%10=CC=CC=C%10)C%11=CC=CC=C%11 > 6ad424eb397850d6 $$$$ 156096 ROtclserve11150011212D 0 0.00000 0.00000115272 999-99-9 110118 0 0 0 0 0 0 0 0 3 V2000 8.1379 -1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0618 -1.6975 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.2140 -0.9321 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 7.5967 -1.8560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5967 -0.0082 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -1.3148 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5929 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2260 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 1.2984 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 -0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0155 0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8677 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2137 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -0.0082 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -3.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -2.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -2.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 0.9157 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 6.2901 2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0117 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8430 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 -3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 -3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -3.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 -3.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 1.7591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1562 2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5853 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 -3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 -4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 1.6810 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.1562 3.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 3.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 3.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0983 -0.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 -1.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8287 0.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 1.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -1.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -1.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 1.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9045 -1.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 1.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 1.7995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 0.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 0.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -1.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -3.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5611 -2.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -2.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -1.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 1.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 3.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4554 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 -3.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 -4.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3918 -4.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -3.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 1.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 2.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2029 0.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8748 2.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 0.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -1.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.5279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 1.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -4.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 -4.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 4.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 4.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 3.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 4.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -0.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -2.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -1.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 1.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 4.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 4.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 2 0 0 0 0 21 34 1 0 0 0 0 22 35 2 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 2 0 0 0 0 24 39 1 0 0 0 0 25 40 2 0 0 0 0 25 41 1 0 0 0 0 26 42 2 0 0 0 0 28 43 2 0 0 0 0 30 44 2 0 0 0 0 30 45 1 0 0 0 0 31 46 2 0 0 0 0 31 47 1 0 0 0 0 32 48 2 0 0 0 0 34 49 2 0 0 0 0 36 50 3 0 0 0 0 38 51 1 0 0 0 0 39 52 2 0 0 0 0 40 53 1 0 0 0 0 41 54 2 0 0 0 0 44 55 1 0 0 0 0 45 56 2 0 0 0 0 46 57 1 0 0 0 0 47 58 2 0 0 0 0 51 59 2 0 0 0 0 53 60 2 0 0 0 0 55 61 2 0 0 0 0 57 62 2 0 0 0 0 18 23 1 0 0 0 0 27 42 1 0 0 0 0 29 43 1 0 0 0 0 33 48 1 0 0 0 0 35 49 1 0 0 0 0 52 59 1 0 0 0 0 54 60 1 0 0 0 0 56 61 1 0 0 0 0 58 62 1 0 0 0 0 5 63 1 0 0 0 0 6 64 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 10 67 1 0 0 0 0 10 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 16 72 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 19 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 22 78 1 0 0 0 0 26 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 45 94 1 0 0 0 0 46 95 1 0 0 0 0 47 96 1 0 0 0 0 48 97 1 0 0 0 0 49 98 1 0 0 0 0 51 99 1 0 0 0 0 52100 1 0 0 0 0 53101 1 0 0 0 0 54102 1 0 0 0 0 55103 1 0 0 0 0 56104 1 0 0 0 0 57105 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 60108 1 0 0 0 0 61109 1 0 0 0 0 62110 1 0 0 0 0 M CHG 2 2 1 50 1 M RAD 2 3 2 23 2 M END > 156096 > 999-99-9 > Cl[Rh]1(C#[O+])[AsH](C[AsH](C2=CC=CC=C2)(C3=CC=CC=C3)[Rh](Cl)(C#[O+])[AsH](C[AsH]1(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9 > cfea0682d66a8346 $$$$ 156097 ROtclserve11150011212D 0 0.00000 0.00000115273 999-99-9 85 90 0 0 0 0 0 0 0 0 2 V2000 6.7975 -0.1025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 0.1394 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 0.6986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0691 1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -0.7594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 0.7272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3798 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -1.5187 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3111 2.0800 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 9.3958 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 2.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0868 -1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -3.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 2.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 3.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -2.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7341 -2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -3.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 -0.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7161 -1.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 1.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9183 0.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -1.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2005 -1.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 1.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6320 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 -0.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -2.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2005 -2.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 2.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 1.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -0.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 -0.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 2.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 1.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -2.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5656 -0.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -3.7225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 2.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -0.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 3.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 3.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5644 -3.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6496 -1.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -1.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -1.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 0.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 4.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 -2.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -3.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -3.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -4.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 3 0 0 0 0 8 20 3 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 18 30 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 24 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 2 0 0 0 0 29 38 1 0 0 0 0 30 39 2 0 0 0 0 31 40 1 0 0 0 0 32 41 2 0 0 0 0 35 42 2 0 0 0 0 35 43 1 0 0 0 0 36 44 2 0 0 0 0 38 45 2 0 0 0 0 40 46 2 0 0 0 0 42 47 1 0 0 0 0 43 48 2 0 0 0 0 47 49 2 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 37 44 1 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 48 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 6 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 M CHG 2 19 1 20 1 M END > 156097 > 999-99-9 > Cl[Ru](Cl)(C#[O+])(C#[O+])(P(C=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C=CC4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > 06a5c0bbe113264f $$$$ 156098 ROtclserve11150011212D 0 0.00000 0.00000115274 999-99-9 85 90 0 0 0 0 0 0 0 0 2 V2000 6.7975 -0.1025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 0.1394 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 0.6986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0691 1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -0.7594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 0.7272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3798 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -1.5187 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3111 2.0800 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 9.3958 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 2.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0868 -1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -3.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 2.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 3.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -2.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7341 -2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -3.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 -0.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7161 -1.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 1.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9183 0.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -1.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2005 -1.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 1.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6320 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 -0.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -2.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2005 -2.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 2.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 1.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -0.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 -0.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 2.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 1.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -2.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5656 -0.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -3.7225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 2.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -0.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 3.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 3.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5644 -3.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6496 -1.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -1.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -1.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 0.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 4.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 -2.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -3.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -3.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -4.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 3 0 0 0 0 8 20 3 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 18 30 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 24 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 2 0 0 0 0 29 38 1 0 0 0 0 30 39 2 0 0 0 0 31 40 1 0 0 0 0 32 41 2 0 0 0 0 35 42 2 0 0 0 0 35 43 1 0 0 0 0 36 44 2 0 0 0 0 38 45 2 0 0 0 0 40 46 2 0 0 0 0 42 47 1 0 0 0 0 43 48 2 0 0 0 0 47 49 2 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 37 44 1 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 48 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 6 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 M CHG 2 19 1 20 1 M END > 156098 > 999-99-9 > Cl[Ru](Cl)(C#[O+])(C#[O+])(P(C=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C=CC4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > 06a5c0bbe113264f $$$$ 156099 ROtclserve11150011212D 0 0.00000 0.00000115275 38337-91-6 70 72 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -1.6935 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.8525 0.0385 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 8.2593 -0.8750 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 8.8412 0.1416 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 7.4474 0.9463 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -0.0660 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 8.9284 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2374 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7918 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0504 1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2378 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 1.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5322 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9165 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 -3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9165 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0504 3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7969 -0.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4676 -2.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3432 -2.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3891 -1.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1085 -1.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8439 -1.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9834 -0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3828 0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6023 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3811 -0.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9844 0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 2.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 2.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6316 1.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 2.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2416 2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 0.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -0.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 0.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4534 1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -1.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4534 2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0504 3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -2.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 3 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 2 0 0 0 0 20 28 2 0 0 0 0 23 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 20 23 1 0 0 0 0 17 26 1 0 0 0 0 32 33 2 0 0 0 0 31 34 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 M CHG 2 9 1 10 1 M RAD 2 1 2 10 2 M END > 156099 > 38337-91-6 > C[AsH]1(C)C2=CC=CC=C2[AsH](C)(C)[Rh+]13(C#[O+])[AsH](C)(C)C4=CC=CC=C4[AsH]3(C)C.F[P](F)(F)(F)(F)F > 7be2d3bfb8598414 $$$$ 156100 ROtclserve11150011212D 0 0.00000 0.00000115276 53495-93-5 63 66 0 0 0 0 0 0 0 0 2 V2000 3.4011 -0.6561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 0.0385 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 3.8785 -0.9318 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -0.8750 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 0.1416 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 0.9463 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -0.0660 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 1.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -2.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 -2.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -1.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 -1.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 -1.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 -0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -0.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 2.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 1.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 2.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 -0.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -1.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 2 0 0 0 0 13 21 2 0 0 0 0 16 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 13 16 1 0 0 0 0 10 19 1 0 0 0 0 25 26 2 0 0 0 0 24 27 2 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 M RAD 1 2 2 M END > 156100 > 53495-93-5 > C[AsH]1(C)C2=CC=CC=C2[AsH](C)(C)[Rh]13(Cl)(Cl)[AsH](C)(C)C4=CC=CC=C4[AsH]3(C)C > debac9f4ed832483 $$$$ 156101 ROtclserve11150011212D 0 0.00000 0.00000115277 999-99-9 119128 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 -2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3942 -1.4142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1013 -2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 -0.7071 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 10.1013 -0.7071 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 9.3942 0.0000 0.0000 Rh 0 1 0 0 0 0 0 0 0 0 0 0 8.5852 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 10.2033 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 8.5852 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 10.2033 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 8.8942 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3773 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9033 1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8942 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4112 -1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8942 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6342 -0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8942 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9913 1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6727 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1204 2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9289 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3622 -1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6680 -2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6721 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7326 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 -1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9184 0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8521 2.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1428 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6721 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9124 3.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2183 2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 1.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5701 -2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8759 -3.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6715 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7320 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7065 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6401 2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6123 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1416 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 3.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8270 -3.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2014 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3558 -2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5673 2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6117 3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 -0.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6383 -1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 -0.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 -0.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8199 0.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 2.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 1.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 0.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7999 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8230 -1.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0784 -2.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3436 -2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4415 0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8870 -2.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 -0.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6396 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0047 0.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2772 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5232 2.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0007 0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6287 3.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 1.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 3.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1598 -3.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4152 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9626 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0605 0.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 -2.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -0.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -1.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4357 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2813 1.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5538 3.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2837 3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7612 2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 4.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 3.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9559 -4.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8210 -0.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0559 2.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9027 3.7841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 2 0 0 0 0 19 31 1 0 0 0 0 20 32 2 0 0 0 0 20 33 1 0 0 0 0 22 34 2 0 0 0 0 22 35 1 0 0 0 0 23 36 2 0 0 0 0 23 37 1 0 0 0 0 25 38 2 0 0 0 0 25 39 1 0 0 0 0 26 40 2 0 0 0 0 26 41 1 0 0 0 0 28 42 2 0 0 0 0 28 43 1 0 0 0 0 29 44 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 2 0 0 0 0 32 48 1 0 0 0 0 33 49 2 0 0 0 0 34 50 1 0 0 0 0 35 51 2 0 0 0 0 36 52 1 0 0 0 0 37 53 2 0 0 0 0 38 54 1 0 0 0 0 39 55 2 0 0 0 0 40 56 1 0 0 0 0 41 57 2 0 0 0 0 42 58 1 0 0 0 0 43 59 2 0 0 0 0 44 60 1 0 0 0 0 45 61 2 0 0 0 0 46 62 2 0 0 0 0 48 63 2 0 0 0 0 50 64 2 0 0 0 0 52 65 2 0 0 0 0 54 66 2 0 0 0 0 56 67 2 0 0 0 0 58 68 2 0 0 0 0 60 69 2 0 0 0 0 12 13 1 0 0 0 0 21 24 2 0 0 0 0 18 27 2 0 0 0 0 47 62 1 0 0 0 0 49 63 1 0 0 0 0 51 64 1 0 0 0 0 53 65 1 0 0 0 0 55 66 1 0 0 0 0 57 67 1 0 0 0 0 59 68 1 0 0 0 0 61 69 1 0 0 0 0 11 70 1 0 0 0 0 12 71 1 0 0 0 0 14 72 1 0 0 0 0 15 73 1 0 0 0 0 16 74 1 0 0 0 0 17 75 1 0 0 0 0 18 76 1 0 0 0 0 21 77 1 0 0 0 0 24 78 1 0 0 0 0 27 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 45 95 1 0 0 0 0 46 96 1 0 0 0 0 47 97 1 0 0 0 0 48 98 1 0 0 0 0 49 99 1 0 0 0 0 50100 1 0 0 0 0 51101 1 0 0 0 0 52102 1 0 0 0 0 53103 1 0 0 0 0 54104 1 0 0 0 0 55105 1 0 0 0 0 56106 1 0 0 0 0 57107 1 0 0 0 0 58108 1 0 0 0 0 59109 1 0 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 62112 1 0 0 0 0 63113 1 0 0 0 0 64114 1 0 0 0 0 65115 1 0 0 0 0 66116 1 0 0 0 0 67117 1 0 0 0 0 68118 1 0 0 0 0 69119 1 0 0 0 0 M CHG 3 11 1 12 1 13 3 M RAD 1 1 2 M END > 156101 > 999-99-9 > F[P](F)(F)(F)(F)F.O=S1(=O)[OH+][Rh+3]23([OH+]1)([AsH](C=C[AsH]2(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)[AsH](C=C[AsH]3(C8=CC=CC=C8)C9=CC=CC=C9)(C%10=CC=CC=C%10)C%11=CC=CC=C%11 > e612298d01a4aa13 $$$$ 156102 ROtclserve11150011212D 0 0.00000 0.00000115278 999-99-9 114122 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9383 -0.9613 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -0.0000 0.0000 Rh 0 3 0 0 0 0 0 0 0 0 0 0 9.4896 -0.9613 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 10.0230 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 10.0230 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 8.7139 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7139 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9140 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7139 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5662 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7139 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8616 1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4924 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4618 2.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5523 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0835 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7526 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9663 -2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6186 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4653 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7526 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8093 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4918 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9625 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8145 3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0822 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6134 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6436 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8573 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 -3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5913 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6480 2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9613 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4320 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6127 -3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6960 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9965 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5390 2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5894 -0.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6414 0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3495 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0784 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3495 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0784 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9640 2.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 0.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 -0.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8433 -0.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4638 -2.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7202 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4463 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 -0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1710 -2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 -2.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2569 2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8204 0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3429 2.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 3.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 0.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7018 -2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3223 -3.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1636 -0.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 -3.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 -3.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 -3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1437 0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6155 3.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5809 2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 2.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9413 -3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2484 -2.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -2.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -3.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0589 2.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 3.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 17 30 1 0 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 33 2 0 0 0 0 20 34 1 0 0 0 0 22 35 2 0 0 0 0 22 36 1 0 0 0 0 23 37 2 0 0 0 0 23 38 1 0 0 0 0 25 39 2 0 0 0 0 25 40 1 0 0 0 0 26 41 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 2 0 0 0 0 29 45 1 0 0 0 0 30 46 2 0 0 0 0 31 47 1 0 0 0 0 32 48 2 0 0 0 0 33 49 1 0 0 0 0 34 50 2 0 0 0 0 35 51 1 0 0 0 0 36 52 2 0 0 0 0 37 53 1 0 0 0 0 38 54 2 0 0 0 0 39 55 1 0 0 0 0 40 56 2 0 0 0 0 41 57 1 0 0 0 0 42 58 2 0 0 0 0 43 59 2 0 0 0 0 45 60 2 0 0 0 0 47 61 2 0 0 0 0 49 62 2 0 0 0 0 51 63 2 0 0 0 0 53 64 2 0 0 0 0 55 65 2 0 0 0 0 57 66 2 0 0 0 0 18 21 2 0 0 0 0 15 24 2 0 0 0 0 44 59 1 0 0 0 0 46 60 1 0 0 0 0 48 61 1 0 0 0 0 50 62 1 0 0 0 0 52 63 1 0 0 0 0 54 64 1 0 0 0 0 56 65 1 0 0 0 0 58 66 1 0 0 0 0 11 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 18 72 1 0 0 0 0 21 73 1 0 0 0 0 24 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 46 94 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 50 98 1 0 0 0 0 51 99 1 0 0 0 0 52100 1 0 0 0 0 53101 1 0 0 0 0 54102 1 0 0 0 0 55103 1 0 0 0 0 56104 1 0 0 0 0 57105 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 60108 1 0 0 0 0 61109 1 0 0 0 0 62110 1 0 0 0 0 63111 1 0 0 0 0 64112 1 0 0 0 0 65113 1 0 0 0 0 66114 1 0 0 0 0 M CHG 1 9 1 M RAD 1 1 2 M END > 156102 > 999-99-9 > F[P](F)(F)(F)(F)F.Br[Rh+]12(Br)([AsH](C=C[AsH]1(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)[AsH](C=C[AsH]2(C7=CC=CC=C7)C8=CC=CC=C8)(C9=CC=CC=C9)C%10=CC=CC=C%10 > 7dfeabfffa57a38e $$$$ 156103 ROtclserve11150011212D 0 0.00000 0.00000115279 999-99-9 107116 0 0 0 0 0 0 0 0 2 V2000 5.2063 -0.9613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 -0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 5.7575 -0.9613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 -0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5878 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1296 1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 2.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0206 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 -2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0206 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7598 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3501 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9116 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8593 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9159 2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8807 -3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 -2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8069 2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6993 3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -0.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 0.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -0.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1113 -0.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 -2.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9881 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -2.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 2.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 3.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9698 -2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 -3.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4316 -0.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1577 -3.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -3.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 3.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8489 2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 2.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 -3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5164 -2.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -2.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -3.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3269 2.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 3.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 15 28 2 0 0 0 0 15 29 1 0 0 0 0 16 30 2 0 0 0 0 16 31 1 0 0 0 0 18 32 2 0 0 0 0 18 33 1 0 0 0 0 19 34 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 2 0 0 0 0 22 38 1 0 0 0 0 23 39 2 0 0 0 0 24 40 1 0 0 0 0 25 41 2 0 0 0 0 26 42 1 0 0 0 0 27 43 2 0 0 0 0 28 44 1 0 0 0 0 29 45 2 0 0 0 0 30 46 1 0 0 0 0 31 47 2 0 0 0 0 32 48 1 0 0 0 0 33 49 2 0 0 0 0 34 50 1 0 0 0 0 35 51 2 0 0 0 0 36 52 2 0 0 0 0 38 53 2 0 0 0 0 40 54 2 0 0 0 0 42 55 2 0 0 0 0 44 56 2 0 0 0 0 46 57 2 0 0 0 0 48 58 2 0 0 0 0 50 59 2 0 0 0 0 11 14 2 0 0 0 0 8 17 2 0 0 0 0 37 52 1 0 0 0 0 39 53 1 0 0 0 0 41 54 1 0 0 0 0 43 55 1 0 0 0 0 45 56 1 0 0 0 0 47 57 1 0 0 0 0 49 58 1 0 0 0 0 51 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 7 63 1 0 0 0 0 8 64 1 0 0 0 0 11 65 1 0 0 0 0 14 66 1 0 0 0 0 17 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 46 94 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 50 98 1 0 0 0 0 51 99 1 0 0 0 0 52100 1 0 0 0 0 53101 1 0 0 0 0 54102 1 0 0 0 0 55103 1 0 0 0 0 56104 1 0 0 0 0 57105 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 M RAD 1 2 2 M END > 156103 > 999-99-9 > Cl[Rh]12(Cl)([AsH](C=C[AsH]1(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)[AsH](C=C[AsH]2(C7=CC=CC=C7)C8=CC=CC=C8)(C9=CC=CC=C9)C%10=CC=CC=C%10 > 726dd56caab2f0dd $$$$ 156104 ROtclserve11150011212D 0 0.00000 0.00000115280 999-99-9 64 67 0 0 0 0 0 0 0 0 2 V2000 3.2545 -0.4615 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 2.2544 -0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 0.0385 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -0.8750 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 0.1416 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 0.9463 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -0.0660 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 1.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -2.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 -2.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -1.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 -1.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 -1.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 -0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -0.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 2.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 1.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 2.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 -0.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -1.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 2 0 0 0 0 14 22 2 0 0 0 0 17 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 14 17 1 0 0 0 0 11 20 1 0 0 0 0 26 27 2 0 0 0 0 25 28 2 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 M RAD 1 1 2 M END > 156104 > 999-99-9 > C[AsH]1(C)C2=CC=CC=C2[AsH](C)(C)[Rh]13([S](=O)=O)[AsH](C)(C)C4=CC=CC=C4[AsH]3(C)C > 857119a9758cb515 $$$$ 156109 ROtclserve11150011212D 0 0.00000 0.000001051536 37 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 156109 > 51469-58-0 > CCCCCC(=C)C(=O)C=CC1=CC=C(Cl)C=C1 > b53384db815ed04d $$$$ 156110 ROtclserve11150011212D 0 0.00000 0.000001051548 51 51 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M CHG 1 5 1 M END > 156110 > 51469-57-9 > CCCCC[CH](C[N+](C)(C)C)C(=O)C=CC1=CC=C(Cl)C=C1 > e0c5b0b1ae650e37 $$$$ 156111 ROtclserve11150011212D 0 0.00000 0.000001051555 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 156111 > C[CH]1CC[CH](C(C)C)C(C1)=NNC(=O)C2=CC=CC=C2 > 9f7b815f78d0c4a4 $$$$ 156112 ROtclserve11150011212D 0 0.00000 0.000001051567 25 25 0 0 0 0 0 0 0 0 2 V2000 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 13 25 1 0 0 0 0 M CHG 3 2 1 9 1 11 -1 M END > 156112 > 34052-41-0 > C[N+](C)(C)C1=CC=C(C=N1)[N+]([O-])=O > 0055b0009180e5d5 $$$$ 156113 ROtclserve11150011212D 0 0.00000 0.000001051571 21 21 0 0 0 0 0 0 0 0 2 V2000 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 M CHG 1 2 1 M END > 156113 > 57961-29-2 > C[N+](C)(C)C1=NC=NC=N1 > 88b54594a5df3849 $$$$ 156114 ROtclserve11150011212D 0 0.00000 0.000001051574 29 30 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3660 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 1 2 1 M END > 156114 > 16862-67-2 > C[N+](C)(C)C1=NC2=C(C=CC=C2)C=C1 > 537e5c916becbd8b $$$$ 156115 ROtclserve11150011212D 0 0.00000 0.000001051578 28 29 0 0 0 0 0 0 0 0 2 V2000 6.7210 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 1.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 1.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 1 10 1 M END > 156115 > 32364-18-4 > CN1C=NC2=C1N=C(N=C2)[N+](C)(C)C > 6d9733c61e947d2c $$$$ 156116 ROtclserve11150011212D 0 0.00000 0.000001051583 28 29 0 0 0 0 0 0 0 0 2 V2000 3.0000 2.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -2.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -1.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 0.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -2.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -2.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -2.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 -0.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 1 2 1 M END > 156116 > 32651-03-9 > CN1C=NC2=C(N=CN=C12)[N+](C)(C)C > cd1d1999476d3bf7 $$$$ 156117 ROtclserve11150011212D 0 0.00000 0.000001051588 32 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -0.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 0.8952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6998 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0078 0.3088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2051 0.8952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3961 0.3074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8809 -2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 -0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 1.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 2.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 3.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -1.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -2.0573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -1.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 -1.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7183 -0.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -1.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 0.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 1.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 0.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -2.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4194 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 1.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 156117 > COC(=O)C1=CC(=O)N=C2O[CH]3[CH](O)[CH](CO)O[CH]3N12 > 11dbc4bbcbfd4ff7 $$$$ 156118 ROtclserve11150011212D 0 0.00000 0.000001051613 26 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.8281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.8281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 3.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 3.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 0.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 156118 > 35053-72-6 > O=C1N[CH]2ON=C([CH]2C(=O)N1)C3=CC=CC=C3 > b74c063751db82a7 $$$$ 156119 ROtclserve11150011212D 0 0.00000 0.000001051621 29 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.8281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.8281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 3.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 3.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 0.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 156119 > 35053-73-7 > CN1C(=O)N[CH]2ON=C([CH]2C1=O)C3=CC=CC=C3 > 914e88e6c8270c99 $$$$ 156120 ROtclserve11150011212D 0 0.00000 0.000001051629 30 31 0 0 0 0 0 0 0 0 1 V2000 5.6974 0.9810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3884 0.0299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4373 -0.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 2.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 2.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 0.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1123 1.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 3.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 2.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -3.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -4.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -3.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -1.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 18 2 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 156120 > NC(=O)N[CH]1[CH](ON=C1C2=CC=CC=C2)C(N)=O > 4cefec500e666c71 $$$$ 156121 ROtclserve11150011212D 0 0.00000 0.000001051654 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 -1.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 -0.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4074 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 0.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 0.5469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3196 1.3559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 3.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 2.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 0.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -1.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 1.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 3.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 156121 > 35053-71-5 > CNC(=O)N[CH]1ON=C([CH]1C(=O)NC)C2=CC=CC=C2 > fe0d79bacc49bc32 $$$$ 156122 ROtclserve11150011212D 0 0.00000 0.000001051679 41 42 0 0 0 0 0 0 0 0 1 V2000 10.3948 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 1.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8556 2.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9800 2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3606 0.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 2.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 156122 > 3651-13-6 > CCOC(=O)C1=C(C2=CC=CC=C2)C(=C(C)N1)C(=O)OCC > 027b9172649bef6b $$$$ 156123 ROtclserve11150011212D 0 0.00000 0.000001051687 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 2.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 156123 > CCOC(=O)C1=C(C(=C(C)N1)C)C2=CC=CC=C2 > 54d18bacb1208a06 $$$$ 156124 ROtclserve11150011212D 0 0.00000 0.000001051697 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 2.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 156124 > 16206-31-8 > CCOC(=O)C1=C(C)NC(=C1C2=CC=CC=C2)C > 24c250d10000cf4a $$$$ 156125 ROtclserve11150011212D 0 0.00000 0.000001051707 35 36 0 0 0 0 0 0 0 0 1 V2000 3.5823 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -0.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 0.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 156125 > 3274-65-5 > CCOC(=O)C1=C(C)NC(=C1C)C2=CC=CC=C2 > dbc00ec8de163dba $$$$ 156126 ROtclserve11150011212D 0 0.00000 0.000001051708 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 156126 > NC(=[Se])NN=CC1=CC=NC=C1 > 81e5c53cd0261e44 $$$$ 156127 ROtclserve11150011212D 0 0.00000 0.000001051709 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 156127 > COC1=NC(=C(C=C1)C=NNC(N)=S)OC > a1690ecd68942390 $$$$ 156128 ROtclserve11150011212D 0 0.00000 0.000001051713 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 156128 > 58531-92-3 > CN(C)C1=CC=C(C=C1)C=NNC(N)=[Se] > d7e9512c56917598 $$$$ 156129 ROtclserve11150011212D 0 0.00000 0.000001051715 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 2 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 156129 > CC1=CC=C(C=C1)C=NNC(N)=[Se] > 46524c5036a2a7ee $$$$ 156130 ROtclserve11150011212D 0 0.00000 0.000001051716 48 50 0 0 0 0 0 0 0 0 1 V2000 5.8539 3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1327 1.7088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 1.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6438 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2004 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 -3.1277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1112 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -3.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 1.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 -2.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -1.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7507 1.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 3.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 4.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 3.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 1.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 1.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5499 -1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -1.4079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 -0.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1546 0.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -2.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -1.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 -2.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 -4.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -2.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -2.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -1.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 -1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 1.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 2.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 1.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 1.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 M END > 156130 > 3484-37-5 > CC1=CCCC2=C[CH](CC(=C[CH]3OC(=O)C(=C)[CH]3CC1)C)OC2=O > 2dc8e3e4b4b41304 $$$$ 156131 ROtclserve11150011212D 0 0.00000 0.000001051740 25 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 5 1 7 -1 M END > 156131 > 58819-93-5 > COC1=C(C=CC(=N1)NNC(N)=S)[N+]([O-])=O > 13d8ec79a08f678b $$$$ 156132 ROtclserve11150011212D 0 0.00000 0.000001051742 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 15 2 0 0 0 0 12 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 156132 > COC1=C(C=CC(=N1)Br)C=NNC(N)=S > c534ca72bbf8c158 $$$$ 156133 ROtclserve11150011212D 0 0.00000 0.000001051744 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 156133 > NC(=[Se])NN=CC1=CC=CN=C1 > 7df83009fb217483 $$$$ 156134 ROtclserve11150011212D 0 0.00000 0.000001051746 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 156134 > 58819-81-1 > CSC1=NC(=C(C=C1)C=NNC(N)=S)SC > 8d1ee02e5e26876a $$$$ 156135 ROtclserve11150011212D 0 0.00000 0.000001051750 39 42 0 0 0 0 0 0 0 0 1 V2000 6.3981 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 -1.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 156135 > O=S(=O)(NC1=CC2=C(C=CC=C2)C=C1)C3=CC4=C(C=CC=C4)C=C3 > faa859bdba5f4c6e $$$$ 156136 ROtclserve11150011212D 0 0.00000 0.000001051772 39 42 0 0 0 0 0 0 0 0 1 V2000 5.5161 -0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 -4.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 4.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 3.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 1.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 156136 > 71862-37-8 > O=S(=O)(NC1=CC2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3 > 90036253875c3655 $$$$ 156137 ROtclserve11150011212D 0 0.00000 0.000001051786 38 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -3.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -2.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -3.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -3.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 1 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 156137 > O=S(=O)(NC1=C2C=CC=CC2=CC=C1)C3=C4N=CC=CC4=CC=C3 > a4b48f882d07815f $$$$ 156138 ROtclserve11150011212D 0 0.00000 0.000001051797 33 34 0 0 0 0 0 0 0 0 2 V2000 5.4641 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156138 > COC1=C(C=CC(=N1)NN=CC2=C(O)C=CC=C2)[N+]([O-])=O > 5cede18063d670f3 $$$$ 156139 ROtclserve11150011212D 0 0.00000 0.000001051801 38 41 0 0 0 0 0 0 0 0 1 V2000 5.5161 -0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 1.7326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 -4.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 4.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 3.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 1.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 156139 > 94212-32-5 > O=S(=O)(NC1=CC2=C(C=CC=C2)C=C1)C3=C4N=CC=CC4=CC=C3 > 2951d9eda2fd7199 $$$$ 156141 ROtclserve11150011212D 0 0.00000 0.000001051823 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 156141 > 3849-01-2 > CC1=C(CCl)C(=C(CCl)C(=C1CCl)C)C > e44f6889ed53c7e6 $$$$ 156142 ROtclserve11150011212D 0 0.00000 0.000001051835 28 30 0 0 0 0 0 0 0 0 1 V2000 3.3660 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7810 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 156142 > 14677-21-5 > O1N=CC(=C1C2=CC=CC=C2)C3=CC=CC=C3 > 2a649f1373b22449 $$$$ 156143 ROtclserve11150011212D 0 0.00000 0.000001051838 40 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 156143 > 53476-32-7 > ClC1=CC=C(C=C1)C(=O)C=C(C(=O)C2=CC=CC=C2)C3=CC=CC=C3 > 9731377aab3c07d5 $$$$ 156144 ROtclserve11150011212D 0 0.00000 0.000001051840 34 37 0 0 0 0 0 0 0 0 1 V2000 4.0619 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.6516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7590 -2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 3.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -1.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -0.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -3.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 3.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 3.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 1.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -2.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -2.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 6 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 5 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 156144 > 35667-18-6 > C1C[CH]2CC3=C(CCN2C1)C=C4OCOC4=C3 > d788800d23a4276e $$$$ 156145 ROtclserve11150011212D 0 0.00000 0.000001051845 26 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 156145 > 40967-67-7 > COC(=O)CC(C(=O)OC)C(=O)OC > cc4e59a6946ca9b1 $$$$ 156146 ROtclserve11150011212D 0 0.00000 0.000001051851 19 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 156146 > 14963-96-3 > COC1=C2C(=O)OC(=O)C2=CC=C1 > a0ca4b279ad43826 $$$$ 156147 ROtclserve11150011212D 0 0.00000 0.000001051852 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 156147 > 3840-27-5 > COC1=CC(=C(OC)C=C1)CCl > 7d267abe368b8c7a $$$$ 156148 ROtclserve11150011212D 0 0.00000 0.000001051862 56 59 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 156148 > 78283-37-1 > O=C(OCC1=CC=CC=C1)C2=C(OCC3=CC=CC=C3)C=CC(=C2)OCC4=CC=CC=C4 > e74e52104de91278 $$$$ 156149 ROtclserve11150011212D 0 0.00000 0.000001051887 43 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 156149 > 78283-39-3 > ClCC1=C(OCC2=CC=CC=C2)C=CC(=C1)OCC3=CC=CC=C3 > 2b264ddc7e8f78e2 $$$$ 156150 ROtclserve11150011212D 0 0.00000 0.000001051897 29 30 0 0 0 0 0 0 0 0 1 V2000 5.5321 0.5208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 0.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 1.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 1.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 156150 > COC(=O)[CH]1CC(=O)C2=C(C1)C(=CC=C2O)O > dffc5f8baefa74a6 $$$$ 156151 ROtclserve11150011212D 0 0.00000 0.000001051914 47 48 0 0 0 0 0 0 0 0 1 V2000 8.5387 1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 1.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3961 -0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 -1.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0745 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8508 2.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 2.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 0.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -2.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -3.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -2.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 -1.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -0.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 6 24 1 0 0 0 0 23 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 156151 > 82891-41-6 > CCOC(=O)C1(CC(=O)C2=C(C1)C(=CC=C2OC)OC)C(=O)OCC > 23bde2d08453ca3a $$$$ 156152 ROtclserve11150011212D 0 0.00000 0.000001051924 47 47 0 0 0 0 0 0 0 0 1 V2000 7.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -1.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 -0.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 3.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 156152 > 53877-30-8 > COC(=O)CC(CC1=C(OC)C=CC(=C1)OC)(C(=O)OC)C(=O)OC > 594b74d47aeafe72 $$$$ 156153 ROtclserve11150011212D 0 0.00000 0.000001051935 32 33 0 0 0 0 0 0 0 0 1 V2000 6.8474 1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 0.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -1.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4356 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 0.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 2.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 -2.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -1.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -2.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -2.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -0.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -2.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6272 -1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0253 -0.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2441 -0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 156153 > COC(=O)C1=COC(=C1C(O)=O)C(=O)N2CCCC2 > 7b9c95dcb448059a $$$$ 156154 ROtclserve11150011212D 0 0.00000 0.000001051947 32 33 0 0 0 0 0 0 0 0 1 V2000 6.8474 2.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 0.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -1.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 0.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 3.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 -2.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -1.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -2.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -2.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -0.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -2.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0742 -0.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 156154 > 50347-44-9 > COC(=O)C1=C(OC=C1C(O)=O)C(=O)N2CCCC2 > ce481f70523b2721 $$$$ 156155 ROtclserve11150011212D 0 0.00000 0.000001051958 27 29 0 0 0 0 0 0 0 0 1 V2000 7.9808 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 1.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.4106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.0094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 -0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 1.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 1.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -0.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -1.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 -1.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 -0.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 156155 > 77853-39-5 > C1CSC(S1)C2=CC3=C(C=CC=C3)C=C2 > bc5822a1beb70f0e $$$$ 156156 ROtclserve11150011212D 0 0.00000 0.000001051969 46 49 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 156156 > 17393-15-6 > COC(=O)[CH]1[CH](C2=CC=CC=C2)C1=C(C3=CC=CC=C3)C4=CC=CC=C4 > 9a20e7f322feda8c $$$$ 156157 ROtclserve11150011212D 0 0.00000 0.000001051970 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 156157 > 36228-61-2 > O=C(OC1=CC=NC=C1)C2=CC=CC=C2 > e943c60032981ac3 $$$$ 156158 ROtclserve11150011212D 0 0.00000 0.000001051971 29 31 0 0 0 0 0 0 0 0 1 V2000 6.2638 2.0795 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 1.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 2.2866 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -2.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -2.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 -2.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 -0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 2.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 2.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -0.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 0.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 0.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 2 16 1 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 156158 > 17343-74-7 > BrC1(Br)CC1(C2=CC=CC=C2)C3=CC=CC=C3 > 3b2034581f4e4b29 $$$$ 156159 ROtclserve11150011212D 0 0.00000 0.000001051978 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 1 5 1 M END > 156159 > 17282-37-0 > BrC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2 > 9684e2bc67149a5f $$$$ 156160 ROtclserve11150011212D 0 0.00000 0.000001051994 50 53 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 23 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M CHG 1 5 1 M END > 156160 > O=C(C[N+]1=CC(=CC=C1)OC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4 > 1ad7c28c9ce8ef60 $$$$ 156161 ROtclserve11150011212D 0 0.00000 0.000001052013 36 37 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 15 14 1 0 0 0 0 2 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M CHG 4 5 1 7 -1 16 1 18 -1 M END > 156161 > [O-][N+](=O)O[CH](C(=O)[CH](O[N+]([O-])=O)C1=CC=CC=C1)C2=CC=CC=C2 > 85cb841e0bf9f341 $$$$ 156162 ROtclserve11150011212D 0 0.00000 0.000001052038 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 13 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 156162 > 13054-83-6 > CC(=O)OC(C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 0c999b751da66b88 $$$$ 156163 ROtclserve11150011212D 0 0.00000 0.000001052057 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 156163 > 4571-27-1 > ClC(C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 408eb649dd1212eb $$$$ 156164 ROtclserve11150011212D 0 0.00000 0.000001052065 24 25 0 0 0 0 0 0 0 0 1 V2000 5.4746 -1.7896 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -1.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.8277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 156164 > 2025-95-8 > BrCC1=C2C(=CC=CC2=CC=C1)CBr > b1acde3df2d55fca $$$$ 156165 ROtclserve11150011212D 0 0.00000 0.000001052068 32 35 0 0 0 0 0 0 0 0 1 V2000 5.4900 -2.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 2.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 2.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 2.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 2.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 0.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6903 -1.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -1.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 2.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 2.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 2.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 0.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 156165 > 16736-87-1 > O=C1C=C(C2=CC=CC=C2)C3=CC=CC4=CC=CC1=C34 > 1ba42e8c0abc8269 $$$$ 156166 ROtclserve11150011212D 0 0.00000 0.000001052069 33 36 0 0 0 0 0 0 0 0 2 V2000 6.2496 -2.8372 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5425 -2.1301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8353 -2.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -1.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.1504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8235 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2072 3.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -3.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 0.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -3.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -2.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 -0.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 1.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 1.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 0.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -3.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -3.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 16 17 3 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156166 > 71948-91-9 > [O-][N+](=O)C12C[CH](C#N)C(C3=C1C=CC=C3)C4=C2C=CC=C4 > af25edf31c77901b $$$$ 156167 ROtclserve11150011212D 0 0.00000 0.000001052073 34 38 0 0 0 0 0 0 0 0 1 V2000 4.0080 -1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 -1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 0.4350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7590 -1.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -0.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 1.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 -0.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9636 0.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9636 1.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7877 0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 0.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -0.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 12 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 156167 > O=C1OC[CH]2CC3C4=C(C=CC=C4)C12C5=C3C=CC=C5 > 4e5838e2c55d5fc8 $$$$ 156168 ROtclserve11150011212D 0 0.00000 0.000001052075 39 42 0 0 0 0 0 0 0 0 2 V2000 6.2496 -2.5872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5425 -1.8801 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8353 -2.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -2.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 0.9004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8576 1.1592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 2.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -2.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -3.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -2.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -0.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 0.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 1.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 1.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 1.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 0.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 2.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 2.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -3.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -3.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156168 > CC(=O)N[CH]1CC2C3=C(C=CC=C3)C1(C4=C2C=CC=C4)[N+]([O-])=O > 846b1604eab4afda $$$$ 156169 ROtclserve11150011212D 0 0.00000 0.000001052080 36 40 0 0 0 0 0 0 0 0 2 V2000 6.7948 -1.9756 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8885 -1.5530 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0693 -2.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -3.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 2.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -3.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -0.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -2.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -2.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -0.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 0.5361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 1.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 3.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 3.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 15 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156169 > [O-][N+](=O)C12C3=C(C=CC=C3)C(C4=C1C=CC=C4)C5=C2C(=O)C=CC5=O > 13ddeb6f363162bb $$$$ 156170 ROtclserve11150011212D 0 0.00000 0.000001052081 33 35 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 2.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 2.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -2.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -2.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 9 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 2 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 156170 > 1953-62-4 > CC(=O)NC1=C(C(=O)C2=C1C=CC=C2)C3=CC=CC=C3 > 4e6d3a31791af43e $$$$ 156171 ROtclserve11150011212D 0 0.00000 0.000001052086 38 40 0 0 0 0 0 0 0 0 1 V2000 4.6318 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.0302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 0.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 2.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 3.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 2.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 1.9943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 2.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6888 2.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -0.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 156171 > 3014-48-0 > CC(=O)N(C(C)=O)C1=C(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3 > 303b2d7e0d39160d $$$$ 156172 ROtclserve11150011212D 0 0.00000 0.000001052097 40 42 0 0 0 0 0 0 0 0 1 V2000 4.6783 0.1647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2619 -0.6400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0709 -0.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 -2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 -2.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7935 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6532 -0.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 0.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0386 0.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7243 1.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 2.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 3.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 3.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -2.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 -3.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 -2.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 -0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 4 24 2 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 156172 > CC(=O)O[CH]1C2=CC=CC=C2C(=O)[C]1(OC(C)=O)C3=CC=CC=C3 > ac4ddc2bc08952f7 $$$$ 156173 ROtclserve11150011212D 0 0.00000 0.000001052104 32 34 0 0 0 0 0 0 0 0 1 V2000 4.6318 2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 2.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 2.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -2.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -2.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 156173 > 1953-70-4 > CC(=O)OC1=C(C(=O)C2=C1C=CC=C2)C3=CC=CC=C3 > 4704bce50f648eea $$$$ 156174 ROtclserve11150011212D 0 0.00000 0.000001052109 42 44 0 0 0 0 0 0 0 0 1 V2000 6.5000 -1.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -1.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 0.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 156174 > 1953-73-7 > ClC1=C(CC(CC2=C(Cl)C=CC=C2)(C#N)C3=CC=CC=C3)C=CC=C1 > 1096133b77a10185 $$$$ 156175 ROtclserve11150011212D 0 0.00000 0.000001052111 28 30 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 156175 > 1947-47-3 > NC1=C(C(=O)C2=C1C=CC=C2)C3=CC=CC=C3 > 1f0a1c746352c715 $$$$ 156176 ROtclserve11150011212D 0 0.00000 0.000001052114 54 56 0 0 0 0 0 0 0 0 1 V2000 5.0959 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -1.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -1.8833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 3.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 4.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 3.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 3.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 2.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 1.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 2.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 2.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 2.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 1.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 3.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 3.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 2.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -3.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 -4.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -3.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -2.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -3.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -2.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -2.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 8 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 156176 > CCCC1(CCC)C2=C(C=CC=C2)C(CCl)(OCC)C3=C1C=CC=C3 > 83deef6decbb7f55 $$$$ 156177 ROtclserve11150011212D 0 0.00000 0.000001052120 48 53 0 0 0 0 0 0 0 0 1 V2000 5.2826 1.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2641 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -1.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -3.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4652 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 4.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 3.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8617 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3032 -0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0733 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8511 1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 1.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -2.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -1.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 1.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 0.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -2.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 -4.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -4.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 -3.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4831 3.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 4.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 4.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8553 -0.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -1.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6635 -0.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3073 1.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 26 30 2 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 156177 > OC1(C#CC2(O)C3=C(C=CC=C3)C4=CC=CC=C24)C5=C(C=CC=C5)C6=CC=CC=C16 > 0e46c4c0f8b145a8 $$$$ 156178 ROtclserve11150011212D 0 0.00000 0.000001052123 37 41 0 0 0 0 0 0 0 0 2 V2000 4.6089 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -2.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 -0.1532 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1718 -0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 -1.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 1.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -0.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 -2.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 3.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 2.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 3.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 3.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 2.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -1.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -0.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 0.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 1.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -1.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -1.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 1 4 1 M END > 156178 > OC1=C[N+](=NO1)C23CCC(C4=C2C=CC=C4)C5=C3C=CC=C5 > 3d69a58712252ea3 $$$$ 156179 ROtclserve11150011212D 0 0.00000 0.000001052126 38 41 0 0 0 0 0 0 0 0 2 V2000 7.0165 0.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5387 2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.4397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6723 0.6318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8485 -0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1073 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1091 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8513 0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5817 -0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5736 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 1.5829 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0324 2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.7908 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5353 -0.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 0.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 2.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 2.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 1.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -0.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -2.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -3.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -2.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2627 1.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4496 0.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0185 -1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 6 23 2 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 156179 > CC(=O)O[C]1([CH]2C[CH](C3=C2C=CC=C3)C4=C1C=CC=C4)[N+]([O-])=O > f7378ba4bf6ea880 $$$$ 156180 ROtclserve11150011212D 0 0.00000 0.000001052131 44 48 0 0 0 0 0 0 0 0 1 V2000 8.3340 -2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 -1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 -1.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -2.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -3.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5122 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3442 0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0853 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8104 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8186 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0882 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3460 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 3.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 4.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1577 3.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7164 -2.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3881 -2.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9517 -2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -3.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -2.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 -0.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5194 0.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6431 -1.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2553 -1.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 0.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4996 1.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 2.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 3.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 4.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 3.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 1.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 16 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 12 27 2 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 156180 > COC(=O)C12C3=C(C=CC=C3)C(C4=C1C=CC=C4)C5=C2C(C=CC5=NO)=NO > 963137f085f3d3ef $$$$ 156181 ROtclserve11150011212D 0 0.00000 0.000001052134 33 36 0 0 0 0 0 0 0 0 2 V2000 6.2496 -1.8801 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5425 -1.1730 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8353 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 2.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 1.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8917 2.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 1.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 1.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -2.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -1.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -0.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 2.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 2.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -2.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 16 17 3 0 0 0 0 15 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156181 > 71948-90-8 > [O-][N+](=O)C12[CH](CC(C3=C1C=CC=C3)C4=C2C=CC=C4)C#N > 408c535d8ca1d53e $$$$ 156182 ROtclserve11150011212D 0 0.00000 0.000001052139 34 37 0 0 0 0 0 0 0 0 2 V2000 6.2496 -2.4578 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5425 -1.7507 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8353 -2.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -2.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 1.0298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1164 1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 2.7028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 0.7710 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 0.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -2.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -2.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -0.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 0.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 1.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 2.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -3.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -3.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 15 19 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156182 > [O-][N+](=O)C12C3=C(C=CC=C3)C(C[C]1(Br)C(Cl)=O)C4=C2C=CC=C4 > 6001eb73e946a5ae $$$$ 156183 ROtclserve11150011212D 0 0.00000 0.000001052146 34 37 0 0 0 0 0 0 0 0 2 V2000 6.2496 -2.2337 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5425 -1.5266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8353 -2.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 1.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8576 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 2.4787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -2.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 0.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -2.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -2.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -0.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 1.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 1.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -3.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156183 > [O-][N+](=O)C12[CH](CC(C3=C1C=CC=C3)C4=C2C=CC=C4)C(Cl)=O > 0f9c5d7e10aeab3f $$$$ 156184 ROtclserve11150011212D 0 0.00000 0.000001052154 27 29 0 0 0 0 0 0 0 0 1 V2000 5.5321 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 2.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 2.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 0.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 156184 > COC1=C2C=CC=CC2=C3C=CC=CC3=N1 > 5a2854fc59f9a5f2 $$$$ 156185 ROtclserve11150011212D 0 0.00000 0.000001052155 40 42 0 0 0 0 0 0 0 0 1 V2000 2.9128 -0.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -0.8745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 3.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 3.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 2.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8307 -3.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 -3.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6778 -2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 -3.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4479 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -0.5413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 1.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 2.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 1.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 3.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 4.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 4.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 3.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 2.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 2.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6363 -4.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4194 -3.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0251 -3.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -2.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 -3.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 -4.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -4.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0381 -1.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6820 -0.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 14 21 2 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 156185 > CN(C)C1=CC2=C(C=C1)C3=CC=C(C=C3C2=NO)N(C)C > e3d352bf5344dbf9 $$$$ 156186 ROtclserve11150011212D 0 0.00000 0.000001052162 31 32 0 0 0 0 0 0 0 0 2 V2000 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 156186 > CC1=CC=C(OS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1 > ad9e02d0c01966f2 $$$$ 156187 ROtclserve11150011212D 0 0.00000 0.00000115358 999-99-9 54 56 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8622 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6382 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8461 2.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6462 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7442 3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2516 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3388 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9403 -1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1176 -2.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5162 -3.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2842 -3.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1312 -3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9042 -2.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 -0.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -0.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1715 1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3056 3.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 1.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1844 3.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7418 3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 30 33 2 0 0 0 0 31 34 2 0 0 0 0 9 11 1 0 0 0 0 26 27 1 0 0 0 0 29 32 1 0 0 0 0 33 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 11 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 156187 > 999-99-9 > CCCCC1=C2C=CC=CC2=C3C=CC=CC3=N1.OC4=C(C=C(C=C4[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > ac73e2f7f3fce85b $$$$ 156188 ROtclserve11150011212D 0 0.00000 0.000001052176 45 50 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 3.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 4.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -4.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -3.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -3.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -2.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 -2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -3.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3456 -2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 -4.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.1194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 2.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 3.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 4.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -4.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -4.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 -2.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -1.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 -1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 -2.8602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 -4.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 -4.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 2.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 3.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 7 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 156188 > O(N=C1C2=C(C=CC=C2)C3=CC=CC=C13)C4=C5C=CC=CC5=C6C=CC=CC6=N4 > d65cb84c26e7c46a $$$$ 156189 ROtclserve11150011212D 0 0.00000 0.000001052181 40 43 0 0 0 0 0 0 0 0 1 V2000 6.5642 -0.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -0.6094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4858 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8925 1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3047 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8877 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3472 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3292 -2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0993 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8771 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 -1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 -1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5091 1.6766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5569 2.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 2.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2868 1.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8813 -2.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4552 -2.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6895 -1.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 -0.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 -0.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -2.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -2.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -3.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 -2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 156189 > CC1=CC=C(C=C1)S(=O)(=O)ON=C2C3=C(C=CC=C3)C4=CC=CC=C24 > 46ed001cc733b9c3 $$$$ 156190 ROtclserve11150011212D 0 0.00000 0.00000115361 999-99-9 62 66 0 0 0 0 0 0 0 0 2 V2000 3.8257 -1.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 -3.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3285 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 2.6985 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5507 -1.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 3.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 2.5940 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.3764 -1.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2736 -2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2892 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3607 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4934 0.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1506 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2579 -3.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5507 -2.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4879 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9056 0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8899 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3493 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8947 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3123 1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8792 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3313 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3069 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7246 2.6985 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.1014 -1.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1313 3.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7300 2.5940 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0905 -3.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -4.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -3.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -2.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 1.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7848 -0.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -3.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 2.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1409 -2.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 -3.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1942 -4.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8747 -3.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2890 0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8835 -2.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5113 1.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3355 -0.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4574 -3.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5590 2.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6917 -2.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 9 11 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 30 32 1 0 0 0 0 35 38 1 0 0 0 0 37 40 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 10 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 40 62 1 0 0 0 0 M CHG 4 18 1 21 -1 39 1 42 -1 M END > 156190 > 999-99-9 > CC(=O)ON=C1C2=C(C=CC=C2)C3=C1C=C(C=C3)[N+]([O-])=O.CC(=O)ON=C4C5=C(C=CC=C5)C6=C4C=C(C=C6)[N+]([O-])=O > 15f1f191a697b0d1 $$$$ 156191 ROtclserve11150011212D 0 0.00000 0.000001052206 41 44 0 0 0 0 0 0 0 0 2 V2000 7.3742 -1.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 -1.8007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 -2.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -0.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5940 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5886 1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4075 2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4130 2.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8252 3.5151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2319 4.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 3.4106 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2512 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9905 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4320 -1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2021 -1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9799 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -3.4340 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7229 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -3.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -3.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 -4.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8476 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8257 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6119 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6597 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 1.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 -1.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5580 -2.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7923 -1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4362 0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -4.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -3.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 -1.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 2 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 2 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 26 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 M CHG 4 12 1 14 -1 22 1 28 -1 M END > 156191 > [O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)ON=C2C3=CC=CC=C3C4=C2C=C(C=C4)[N+]([O-])=O > aab752061339a59a $$$$ 156192 ROtclserve11150011212D 0 0.00000 0.000001052217 46 49 0 0 0 0 0 0 0 0 1 V2000 6.5642 -0.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -0.5204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 -0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4858 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8925 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3047 2.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 -0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8877 -0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3472 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3292 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0993 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8771 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 -1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -2.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -2.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5091 1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5569 3.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 2.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2868 1.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8813 -2.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4552 -2.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6895 -1.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 -0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 1.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 0.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -2.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -2.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 -0.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -2.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -3.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -2.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -2.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 156192 > CC1=CC(=C(C(=C1)C)S(=O)(=O)ON=C2C3=C(C=CC=C3)C4=CC=CC=C24)C > 7433f5e91220f467 $$$$ 156193 ROtclserve11150011212D 0 0.00000 0.000001052239 36 38 0 0 0 0 0 0 0 0 1 V2000 2.5000 0.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.8298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 1.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 1.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 3.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 3.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 0.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -1.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -1.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 156193 > 4404-60-8 > OC(C1CCC1)(C2=CC=CC=C2)C3=CC=CC=C3 > a23ad6c2f7424bb9 $$$$ 156194 ROtclserve11150011212D 0 0.00000 0.000001052257 38 40 0 0 0 0 0 0 0 0 1 V2000 3.9301 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8532 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 156194 > CC1=CC(=CC=C1)[CH]2CCC[CH]2C3=CC=CC=C3 > 392457ecff13d1d0 $$$$ 156195 ROtclserve11150011212D 0 0.00000 0.000001052282 45 49 0 0 0 0 0 0 0 0 1 V2000 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 2.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 2.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3557 1.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9173 2.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 0.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 2 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 7 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 156195 > 27069-99-4 > C1CC(C1)=C(C2=CC=CC=C2)C3=C4C=CC=CC4=CC5=CC=CC=C35 > 3aa6e144ae71a4dc $$$$ 156196 ROtclserve11150011212D 0 0.00000 0.000001052283 48 52 0 0 0 0 0 0 0 0 1 V2000 3.3843 0.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 0.3529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6660 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 2.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1431 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 0.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 3.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 2.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 2.7608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7257 1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 2.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 2.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 156196 > 27069-98-3 > O[C](C1CCC1)(C2=CC=CC=C2)C3=C4C=CC=CC4=CC5=C3C=CC=C5 > b9d28621fbdec0e8 $$$$ 156197 ROtclserve11150011212D 0 0.00000 0.000001052285 28 30 0 0 0 0 0 0 0 0 1 V2000 4.6144 2.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 2.0561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -1.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 156197 > CC1C2=C(C(=CC=C2)Cl)C(=O)C3=C1C=CC=C3Cl > 1783974db15aa862 $$$$ 156198 ROtclserve11150011212D 0 0.00000 0.000001052286 36 38 0 0 0 0 0 0 0 0 1 V2000 5.1159 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -2.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 -2.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -2.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -2.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -2.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 1.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 1.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 2.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.1278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 156198 > 18259-47-7 > CC1(C)C2=C(C=CC=C2)C(C)(O)C3=C1C=CC=C3 > 78f249a6b2688548 $$$$ 156199 ROtclserve11150011212D 0 0.00000 0.000001052288 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6260 0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 2.3365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 1.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -2.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 1.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 1.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 -2.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -2.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -2.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -2.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.1278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 156199 > CC1(C)C2=C(C=CC=C2)C(O)(CCl)C3=C1C=CC=C3 > e3a78a876679cdc6 $$$$ 156200 ROtclserve11150011212D 0 0.00000 0.000001052293 36 38 0 0 0 0 0 0 0 0 1 V2000 4.1160 1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 -2.4221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 1.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 1.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 1.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 2.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -2.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -2.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 156200 > 20888-21-5 > CCC1(C)C2=C(C(=CC=C2)Cl)C(=C)C3=C1C=CC=C3Cl > a65e68c7753af49f $$$$ 156201 ROtclserve11150011212D 0 0.00000 0.000001052295 44 47 0 0 0 0 0 0 0 0 1 V2000 7.2641 -0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6144 -2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -3.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 3.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -2.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -3.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 0.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -0.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -3.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -3.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 3.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 3.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 156201 > CN1[CH](C2=CC=CC=C2)C(=CC3=CC=CC=C13)C(=O)C4=CC=CC=C4 > 06473d5f385b8527 $$$$ 156202 ROtclserve11150011212D 0 0.00000 0.000001052303 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 156202 > 66975-05-1 > COC1=CC=C(C=C1)N=NN(C)C(=O)C2=CC=CC=C2 > 8ca246f93e8597d1 $$$$ 156203 ROtclserve11150011212D 0 0.00000 0.000001052305 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 156203 > 87072-62-6 > COC1=CC=C(C=C1)N=NN(C)C(C)=O > 097a585bdba22ba3 $$$$ 156204 ROtclserve11150011212D 0 0.00000 0.000001052310 6 5 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 156204 > 497-19-8 > OC(O)=O > 4af7ec834c93c967 $$$$ 156205 ROtclserve11150011212D 0 0.00000 0.000001052312 31 31 0 0 0 0 0 0 0 0 1 V2000 2.3660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 M END > 156205 > 14387-89-4 > CC(C)(C)[CH]1N(C1=O)C(C)(C)C > edbe87a486d9c887 $$$$ 156206 ROtclserve11150011212D 0 0.00000 0.000001052318 32 32 0 0 0 0 0 0 0 0 1 V2000 7.4142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0342 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 156206 > 30885-14-4 > CC(C)(C)N1C(=O)N(C1=O)C(C)(C)C > 66b80c4d848522b0 $$$$ 156207 ROtclserve11150011212D 0 0.00000 0.00000115378 999-99-9 45 43 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0252 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2522 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 M CHG 4 7 1 8 1 10 -1 12 -1 M END > 156207 > 999-99-9 > CC(C)(C)N=O.CC(C)(C)[N+]([O-])=[N+]([O-])C(C)(C)C > 04ba816cecbce103 $$$$ 156208 ROtclserve11150011212D 0 0.00000 0.00000115379 999-99-9 56 62 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 1.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0408 0.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 2.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7830 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7830 0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5273 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4991 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4242 -1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9991 -0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9900 1.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3320 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7312 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8219 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6194 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5383 -2.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5631 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7534 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8238 0.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2882 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7874 2.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5660 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2964 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 0.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 2.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 3.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1943 1.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 -1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3813 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9501 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3077 0.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3887 -1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4548 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1468 0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2011 2.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3562 3.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9773 1.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1208 -1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1643 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7331 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 30 33 2 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 5 7 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 17 18 2 0 0 0 0 23 25 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 35 36 2 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > 156208 > 999-99-9 > O=C1CC2C3C(C1C4=CC=CC=C24)C(=O)OC3=O.O=C5CC6C7C(C5C8=CC=CC=C68)C(=O)OC7=O > d46023267b5bad90 $$$$ 156209 ROtclserve11150011212D 0 0.00000 0.000001052335 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 156209 > OC(=O)[CH]1CCCC[CH]1C(O)=O > 1afa66c1309cf509 $$$$ 156210 ROtclserve11150011212D 0 0.00000 0.000001052360 46 47 0 0 0 0 0 0 0 0 1 V2000 5.6340 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.4821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.5179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5000 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.3840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1992 3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 2.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -3.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -4.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -3.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 1.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 3.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 3.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 2.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 156210 > CC(=O)N[C](CSCC1=CC=CC=C1)(SCC2=CC=CC=C2)C(O)=O > 2c5551a992da52be $$$$ 156211 ROtclserve11150011212D 0 0.00000 0.000001052385 19 18 0 0 0 0 0 0 0 0 1 V2000 5.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 156211 > CC(=O)N[C](C)(S)C(O)=O > fd6e866c44301bf0 $$$$ 156212 ROtclserve11150011212D 0 0.00000 0.000001052393 24 23 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1651 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 12 13 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 156212 > CC(=O)N[C](CBr)(SC(C)=O)C(O)=O > 07ae54296aa00c19 $$$$ 156213 ROtclserve11150011212D 0 0.00000 0.000001052395 24 23 0 0 0 0 0 0 0 0 1 V2000 5.0981 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 156213 > CC(=O)N[C](C)(SC(C)=O)C(O)=O > 31ed2eff810d456f $$$$ 156214 ROtclserve11150011212D 0 0.00000 0.000001052405 42 43 0 0 0 0 0 0 0 0 1 V2000 5.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 156214 > CC(=O)N[C](C)(SC(C1=CC=CC=C1)C2=CC=CC=C2)C(O)=O > affb57814c9d7f0e $$$$ 156215 ROtclserve11150011212D 0 0.00000 0.000001052430 111114 0 0 0 0 0 0 0 0 1 V2000 7.2501 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -1.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 1.6265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 2.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 2.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 4.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 3.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 3.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4004 4.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 3.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7189 3.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8546 2.6084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9939 1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8582 1.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7259 1.1114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7295 0.1114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0249 -0.5982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0284 -1.5982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1642 -2.1012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1973 -1.8458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4927 -2.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -2.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -0.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -3.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -4.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 -3.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0689 -0.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4264 -3.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0580 -0.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8290 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5004 1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3678 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4009 0.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6963 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9586 -1.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5902 1.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 -1.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8701 0.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 0.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 1.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 1.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 4.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 4.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 2.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4682 4.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0217 2.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 4.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5588 4.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8010 4.4381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7051 3.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7167 3.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 1.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4581 0.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3058 0.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3201 1.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7238 1.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8921 -0.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8623 0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0306 -2.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7273 -2.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8307 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -4.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -4.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -2.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 -2.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3767 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 -0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2355 -1.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 -0.4777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0258 -3.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5881 -2.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4342 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2043 -1.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9873 1.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 0.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2094 -0.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9672 0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5261 0.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5880 2.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 20 1 0 0 0 0 19 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 25 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 5 34 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 34 38 1 0 0 0 0 6 39 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 35 43 1 0 0 0 0 33 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 30 47 1 0 0 0 0 29 48 1 0 0 0 0 28 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 27 55 1 0 0 0 0 55 56 2 0 0 0 0 26 57 1 0 0 0 0 2 58 2 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 8 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 17 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 0 0 0 0 26 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 32 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 47101 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 53110 1 0 0 0 0 57111 1 0 0 0 0 M END > 156215 > 11031-82-6 > COC(=O)[CH]1[CH](O)[CH](C)[CH](O)[CH](C)C=CC=C(C)C(=O)NC2=C(C)C(=C3C(=C2O)C(=O)C(=C4OCOC(=C34)C(=C[C](C)(O)[CH](O)[CH](C)[CH]1OC(C)=O)C)C)OC(C)=O > 901f6e2594dc183c $$$$ 156216 ROtclserve11150011212D 0 0.00000 0.000001052431 105108 0 0 0 0 0 0 0 0 1 V2000 7.2501 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -2.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -1.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 1.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 2.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 3.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 2.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 3.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4372 3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1418 3.7613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8165 3.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 3.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6310 1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5960 2.0898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0991 1.2256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6022 0.3578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8644 -0.6072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1598 -1.3168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1633 -2.3168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1633 -2.3204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6664 -3.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -4.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6664 -3.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1930 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -0.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6022 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1052 -0.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 1.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -3.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -3.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 -3.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -2.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 -0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 0.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 1.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 4.4162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 3.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 1.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 3.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5998 2.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9967 4.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5556 5.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7978 4.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 4.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9748 3.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0098 3.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4685 2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0327 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7936 1.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1561 2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4110 0.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 0.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3013 -0.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9972 -0.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7616 -2.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4714 -1.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0161 -3.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -5.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -5.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -2.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 -2.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -3.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1961 -1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 -0.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 -1.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2864 -3.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5935 -0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 -1.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9938 -1.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 1.2128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4072 1.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 20 1 0 0 0 0 19 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 25 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 5 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 6 38 1 0 0 0 0 37 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 34 43 1 0 0 0 0 33 44 1 0 0 0 0 31 45 1 0 0 0 0 30 46 1 0 0 0 0 29 47 1 0 0 0 0 28 48 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 27 51 1 0 0 0 0 51 52 2 0 0 0 0 26 53 1 0 0 0 0 2 54 2 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 8 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 32 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 47 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 48101 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 49104 1 0 0 0 0 53105 1 0 0 0 0 M END > 156216 > 32164-26-4 > COC(=O)[CH]1[CH](O)[CH](C)[CH](O)[CH](C)C=CC=C(C)C(=O)NC2=C(C)C(=C3C(=C2O)C(=O)C(=C4OCOC(=C34)C(=C[CH](C)[CH](O)[CH](C)[CH]1O)C)C)OC(C)=O > c67bfddafedf85f5 $$$$ 156217 ROtclserve11150011212D 0 0.00000 0.00000115388 35413-63-9 104107 0 0 0 0 0 0 0 0 1 V2000 6.3841 -0.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -2.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -2.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -2.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 2.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 -3.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -3.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -0.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 -3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 -3.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 3.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 3.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 -3.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 -4.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 -4.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 -3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7908 -3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9195 -2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -1.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7837 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6515 -2.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0392 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0330 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0042 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5361 0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 1.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5361 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7138 -1.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2596 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0330 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0392 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6788 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -2.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 -2.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -1.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 0.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 1.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 1.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 -3.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 -3.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 -3.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -4.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -4.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 5.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 4.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 3.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 -4.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2668 -5.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8020 -4.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0654 -4.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9252 -3.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6275 2.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3267 -3.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3837 -2.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 1.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3598 -1.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5137 -1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 -2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7859 -2.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 0.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1874 -1.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4791 -1.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1782 0.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 -0.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 0.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8480 -0.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7211 1.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 -0.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 -1.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 -0.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8413 -1.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2771 -0.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5162 -0.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 46 49 2 0 0 0 0 46 50 1 0 0 0 0 47 51 1 0 0 0 0 47 52 2 0 0 0 0 48 53 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 11 14 1 0 0 0 0 15 19 1 0 0 0 0 20 26 1 0 0 0 0 48 50 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 16 62 1 0 0 0 0 21 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 48 96 1 0 0 0 0 50 97 1 0 0 0 0 53 98 1 0 0 0 0 54 99 1 0 0 0 0 54100 1 0 0 0 0 54101 1 0 0 0 0 55102 1 0 0 0 0 55103 1 0 0 0 0 55104 1 0 0 0 0 M END > 156217 > 35413-63-9 > COC(=O)C1C(O)C(C)C(O)C(C)(O)C=C(C)C2=C3C(=C(C)C(=O)C4=C(O)C(=C(C)C(=C34)OC(C)=O)NC(=O)C(=CC=CC(C)C(=O)C(C)C1O)C)OCO2 > 2b2f987fdc38ae92 $$$$ 156218 ROtclserve11150011212D 0 0.00000 0.000001052433 101105 0 0 0 0 0 0 0 0 1 V2000 8.1161 -0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -0.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 2.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9328 3.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 4.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6995 3.4044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4372 4.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 2.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1409 2.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1670 2.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6663 3.1490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0992 1.2944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4862 0.5094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7816 -0.2002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7851 -1.2002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0805 -1.9098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0841 -2.9098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0841 -2.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 0.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -2.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -3.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 -2.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0838 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0752 -3.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 -3.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 -1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2239 1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0331 0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 1.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 -0.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 -0.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4261 0.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 2.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 1.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 2.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 3.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1969 2.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 3.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6688 3.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 4.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 5.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3835 4.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 4.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 3.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8741 4.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2818 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7446 2.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9999 3.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6393 1.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2295 2.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2652 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8867 0.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2326 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 -1.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7686 -1.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -3.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -3.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -3.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6218 -1.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 -0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 -0.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 -3.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6897 -3.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1575 -2.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 -4.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 -1.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5936 -2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3514 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9103 -0.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 0.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 0.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 5 34 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 34 38 1 0 0 0 0 6 39 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 35 43 1 0 0 0 0 33 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 30 47 1 0 0 0 0 29 48 1 0 0 0 0 28 49 1 0 0 0 0 50 51 2 0 0 0 0 27 51 1 0 0 0 0 51 52 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 2 54 2 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 8 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 32 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 95 1 0 0 0 0 47 96 1 0 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 48 99 1 0 0 0 0 49100 1 0 0 0 0 53101 1 0 0 0 0 M END > 156218 > 35512-37-9 > C[CH]1[CH](O)[CH]2[CH](O)[CH](C)[CH](OC2=O)[C](C)(O)C=CC=C(C)C(=O)NC3=C(C)C(=C4C(=C3O)C(=O)C(=C5OCOC(=C45)C(=C[C](C)(O)[CH]1O)C)C)OC(C)=O > 635931e47f5f6938 $$$$ 156219 ROtclserve11150011212D 0 0.00000 0.000001052434 107110 0 0 0 0 0 0 0 0 1 V2000 7.2501 -3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -2.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 1.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 2.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 2.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 3.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4372 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 4.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1418 3.7189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5265 4.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8165 3.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 3.0143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6310 1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5960 2.0475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0991 1.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6022 0.3155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8644 -0.6495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1598 -1.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1633 -2.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1633 -2.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6664 -3.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -2.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -4.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -4.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 -4.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6664 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1930 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6022 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1052 -0.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 1.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -3.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -3.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 -3.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -2.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 0.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 0.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 4.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 3.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 1.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 3.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5998 2.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8786 4.6363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3385 5.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6478 4.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1414 4.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2564 2.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0098 3.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4685 2.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0327 1.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7936 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1561 2.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4110 0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 0.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3013 -0.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9972 -0.7608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7616 -2.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0161 -3.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -5.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -5.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -2.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 -2.9775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -3.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -1.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 -1.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -1.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 -1.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2864 -3.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -0.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5935 -0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 -1.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2681 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 1.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4072 1.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 24 23 1 0 0 0 0 21 24 1 0 0 0 0 26 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 34 36 1 0 0 0 0 5 35 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 35 39 1 0 0 0 0 6 40 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 36 44 1 0 0 0 0 34 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 31 48 1 0 0 0 0 30 49 1 0 0 0 0 29 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 28 53 1 0 0 0 0 53 54 2 0 0 0 0 27 55 1 0 0 0 0 2 56 2 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 8 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 12 64 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 33 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 98 1 0 0 0 0 48 99 1 0 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 50103 1 0 0 0 0 51104 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 55107 1 0 0 0 0 M END > 156219 > 11031-85-9 > COC(=O)[CH]1[CH](O)[CH](C)[CH](O)[C](C)(O)C=CC=C(C)C(=O)NC2=C(C)C(=C3C(=C2O)C(=O)C(=C4OCOC(=C34)C(=C[C](C)(O)[CH](O)[CH](C)[CH]1O)C)C)OC(C)=O > a633707ad8a65abf $$$$ 156220 ROtclserve11150011212D 0 0.00000 0.000001052435 30 32 0 0 0 0 0 0 0 0 1 V2000 2.9128 -2.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5496 1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5441 1.9504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 2.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 3.3594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 -2.9651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 -1.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5341 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -3.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -2.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -2.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -1.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 3.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 1.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 -2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 -1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 156220 > OCCN=C1C2=CC(=CC=C2C3=C1C=C(Cl)C=C3Cl)Cl > 241c4d9cd92449a7 $$$$ 156221 ROtclserve11150011212D 0 0.00000 0.000001052442 35 37 0 0 0 0 0 0 0 0 1 V2000 5.4345 2.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 0.9306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -1.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 -2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 -0.6252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -3.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -1.1648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2198 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 2.3396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -1.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 2.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0059 2.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 3.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 0.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -3.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 -2.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -1.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 2.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -2.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 1.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0592 3.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4414 3.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > 156221 > O[CH]1C2=C(C(=CC(=C2)Cl)Cl)C3=C(NC(=O)C=CC(O)=O)C=C(Cl)C=C13 > 6627d53cb25a920a $$$$ 156222 ROtclserve11150011212D 0 0.00000 0.000001052455 37 39 0 0 0 0 0 0 0 0 2 V2000 2.9215 -1.3292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7817 -0.8192 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6535 -1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2395 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 1.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 3.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 3.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 0.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 -0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 -1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3403 -0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 -2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 21 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156222 > 38052-96-9 > OCCCNC1=NC2=C(C=C(Br)C=C2C3=CC=CC=C13)[N+]([O-])=O > 6a077df1cb7ac047 $$$$ 156223 ROtclserve11150011212D 0 0.00000 0.000001052479 36 38 0 0 0 0 0 0 0 0 1 V2000 5.6983 1.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -0.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 3.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 2.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 1.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 -0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 0.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 0.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -2.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 2.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 3.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0098 3.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 3.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 2.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 156223 > 37045-19-5 > CCOC(=O)CN1C(=O)C2=CC=CC=C2C3=C1C=CC=C3 > 7903f27114076744 $$$$ 156224 ROtclserve11150011212D 0 0.00000 0.000001052504 36 38 0 0 0 0 0 0 0 0 1 V2000 5.6983 2.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 0.2859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.7556 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 3.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 2.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 0.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 0.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.6080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -1.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -0.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 3.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 4.0594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0098 4.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 3.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 3.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 17 19 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 156224 > CCOC(=O)CN1C(=O)C2=CC=CC=C2C3=C1C=CC(=C3)Br > 90f20dc0ab99ae2e $$$$ 156225 ROtclserve11150011212D 0 0.00000 0.000001052505 38 40 0 0 0 0 0 0 0 0 2 V2000 5.6983 2.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 0.5359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 2.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.5056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5251 -4.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -4.0056 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3135 4.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 3.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 2.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 0.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 1.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 3.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 4.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0098 4.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 4.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 3.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 156225 > CCOC(=O)CN1C(=O)C2=CC=CC=C2C3=C1C=CC(=C3)[N+]([O-])=O > 684742b08375cc3d $$$$ 156226 ROtclserve11150011212D 0 0.00000 0.000001052530 38 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 156226 > 19617-84-6 > O=C(NC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3 > d5a9c9bef0c3fa1b $$$$ 156228 ROtclserve11150011212D 0 0.00000 0.000001052534 10 9 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 M CHG 2 3 1 6 -1 M END > 156228 > 625-47-8 > [O-][N+](=O)CCCl > e02f4e5601617bf5 $$$$ 156229 ROtclserve11150011212D 0 0.00000 0.000001052549 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 156229 > CC1=C(O)C(=C(CO)C=N1)C=NOCC2=CC(=CC=C2)Cl > 828f507b0fb97d56 $$$$ 156230 ROtclserve11150011212D 0 0.00000 0.000001052574 26 27 0 0 0 0 0 0 0 0 1 V2000 6.6227 2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 0.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -0.6283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 2.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 3.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 2.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 2.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 0.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 156230 > NOCC1=CSC(=N1)NC2=CC=CC=C2 > 5788684d6a58a106 $$$$ 156234 ROtclserve11150011212D 0 0.00000 0.000001052586 63 66 0 0 0 0 0 0 0 0 1 V2000 2.1904 -2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -0.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4252 -0.1677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6344 0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 2.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 3.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0341 2.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7420 1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2222 1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4275 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3377 -0.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3363 -2.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5232 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6022 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 -2.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 0.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 -0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 0.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 3.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 3.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3656 3.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 1.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2646 1.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8300 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6457 0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9674 -0.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8087 0.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9380 -0.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4389 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4056 -2.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9425 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -3.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 -2.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 -3.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -1.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -2.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 -3.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 3.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 2.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -1.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -2.0927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 5 22 1 0 0 0 0 24 26 2 0 0 0 0 10 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 6 29 1 0 0 0 0 4 30 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 156234 > 24185-51-1 > O=C1CC[C]23C=CC(=O)NCCCCNCCCNC(=O)C=CC4=CC=C(O[CH]2C1)C3=C4 > 3e116cf59c4f5c8e $$$$ 156235 ROtclserve11150011212D 0 0.00000 0.000001052592 93 98 0 0 0 0 0 0 0 0 1 V2000 10.6378 -1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 -0.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8610 -0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2031 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7550 1.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6610 0.7039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6048 1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6048 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6610 2.8593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7299 2.3024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8544 2.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5309 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6610 -0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7550 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 -0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1290 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2190 -0.8238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7789 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2109 -1.8654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7788 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -1.8726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4679 -2.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 -0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1130 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0110 -1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1628 -1.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0363 -2.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1127 -1.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6205 -1.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4152 -1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7857 -1.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2870 1.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8139 0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2157 1.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2157 2.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8139 2.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7191 2.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1540 3.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3116 3.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5548 2.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2694 3.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6423 4.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0295 3.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 -0.3288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0702 -0.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8367 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8701 -0.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2719 -0.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3504 -1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1486 -1.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6659 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 1.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 0.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 0.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6067 0.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 -3.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 -3.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 -2.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -3.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3146 -2.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -1.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -4.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -3.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 -0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7157 -2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5140 -2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2291 -2.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6202 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 2 0 0 0 0 21 20 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 26 36 1 0 0 0 0 36 37 1 0 0 0 0 21 37 1 0 0 0 0 24 38 1 0 0 0 0 38 39 1 0 0 0 0 2 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 M END > 156235 > 4660-99-5 > C[CH]1CC[C]2(C)CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](OC(=O)C6=CC=CC=C6)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C > 54dd5069ec3450ea $$$$ 156236 ROtclserve11150011212D 0 0.00000 0.000001052596 36 38 0 0 0 0 0 0 0 0 1 V2000 4.8930 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -0.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5777 0.0960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8505 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 1.1574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3551 1.0709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7230 -0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0647 -0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0559 -0.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -1.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -2.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -0.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 2.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 2.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 1.6961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 1.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 1.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 2.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 2.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 2.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 2.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8619 -2.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 0.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1815 1.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 1.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 2 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 156236 > 5956-04-7 > C[CH]1[CH]2CCC(=C3[CH]([CH]2OC1=O)C(=CC3=O)C)C > 665f0842d30c66c6 $$$$ 156238 ROtclserve11150011212D 0 0.00000 0.000001052621 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 3 0 0 0 0 1 10 3 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 156238 > 53690-50-9 > C1SCC#CCSCC#C1 > be9301df03ee3468 $$$$ 156239 ROtclserve11150011212D 0 0.00000 0.000001052624 17 17 0 0 0 0 0 0 0 0 1 V2000 3.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 -0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -0.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 2 1 0 0 0 0 1 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > 156239 > OC([CH]1CO1)(C(F)(F)F)C(F)(F)F > 73d4e4960c7f55c5 $$$$ 156240 ROtclserve11150011212D 0 0.00000 0.000001052625 27 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 156240 > CN(C1=CC=CC=C1)C2=NC(=NC=C2)N > 8fad4f66d1726114 $$$$ 156241 ROtclserve11150011212D 0 0.00000 0.000001052627 34 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 156241 > CSC1=C(N=C2C=CC=CC2=C1C(O)=O)C3=CC=CC=C3 > 8a4930bb52277ae4 $$$$ 156242 ROtclserve11150011212D 0 0.00000 0.000001052632 28 28 0 0 0 0 0 0 0 0 1 V2000 5.9302 1.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1723 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9247 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 1.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 1.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 1.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 1.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9895 2.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 0.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 0.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 0.7449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 156242 > COC(C[C]1(C)OC(=O)OC1=C)OC > d92a9635b8bee5fc $$$$ 156243 ROtclserve11150011212D 0 0.00000 0.000001052644 46 48 0 0 0 0 0 0 0 0 1 V2000 8.0784 0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.5562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3465 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.8544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.1223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 2.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7746 -0.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 -0.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 0.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 0.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 1.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 3.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6233 1.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 1.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 9 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 156243 > 3800-98-4 > C[CH](CN(C)C)CN1C2=C(SC3=C1C=C(C=C3)C(F)(F)F)C=CC=C2 > e6afbb2a94d35017 $$$$ 156244 ROtclserve11150011212D 0 0.00000 0.000001052665 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 17 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 156244 > 89981-44-2 > NS(=O)(=O)CC(=O)C1=C(O)C=C(Cl)C(=C1)S(N)(=O)=O > 6e84fd5432254009 $$$$ 156245 ROtclserve11150011212D 0 0.00000 0.000001052690 36 36 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M CHG 2 2 1 8 1 M END > 156245 > C[N+](C)(C)C1=CC(=NC(=N1)N)[N+](C)(C)C > ebbb2ad19993aabc $$$$ 156246 ROtclserve11150011212D 0 0.00000 0.000001052702 47 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.9846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8487 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7166 -2.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 -1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -1.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -0.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 0.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 0.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 1.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -1.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5407 -2.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3105 -3.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1566 -3.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6284 -1.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8586 -0.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0125 -0.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0841 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4665 2.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8441 1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 4 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 156246 > 13794-67-7 > COC1=CC(=CC(=C1OC)OC)CNC2=CC3=C(N)N=C(N)N=C3C=C2 > 8ec81dbf1509deba $$$$ 156247 ROtclserve11150011212D 0 0.00000 0.000001052727 35 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -2.2704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 0.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 0.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 0.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 -0.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -2.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 156247 > 13794-63-3 > NC1=NC(=C2C=C(NCC3=CC=C(F)C=C3)C=CC2=N1)N > f850a3ce13dc5bbd $$$$ 156248 ROtclserve11150011212D 0 0.00000 0.000001052745 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -1.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8525 -2.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 -1.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4123 -1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2601 -1.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0364 -0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2606 -0.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4635 -0.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5405 -3.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3883 -2.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1646 -1.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3783 -1.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 -2.5939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 2 0 0 0 0 4 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 156248 > 21882-31-5 > CCN(CC)S(=O)(=O)C1=CC2=C(N)N=C(N)N=C2C=C1 > 5e778bf59712af75 $$$$ 156249 ROtclserve11150011212D 0 0.00000 0.000001052770 27 28 0 0 0 0 0 0 0 0 1 V2000 6.8335 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.4560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5443 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 3 14 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 156249 > C[CH]1CC2=C(C(=C(C)C=C2Cl)O)C1=NO > 865ae94d0133de14 $$$$ 156250 ROtclserve11150011212D 0 0.00000 0.000001052775 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 156250 > OC(=O)CCCC(=O)C=C > f684e3f57fc65daf $$$$ 156251 ROtclserve11150011212D 0 0.00000 0.000001052800 38 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 0.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 0.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 0.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 -0.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1242 -2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -2.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 -1.7547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 -2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7443 -1.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 4 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 156251 > 40066-25-9 > CN(CC1=CC=CC=C1)C2=CC3=C(N)N=C(N)N=C3C=C2 > d0a1c9311980ebd8 $$$$ 156252 ROtclserve11150011212D 0 0.00000 0.000001052815 36 38 0 0 0 0 0 0 0 0 1 V2000 6.7210 -2.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.1038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -2.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -2.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 -1.8617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 0.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 1.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 -0.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 -0.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6139 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 156252 > 13784-41-3 > C[CH]1N(CC2=CC=CC=C2)CC3=C1N=C(N)N=C3N > 434c3a3629ce350c $$$$ 156253 ROtclserve11150011212D 0 0.00000 0.000001052833 40 42 0 0 0 0 0 0 0 0 2 V2000 7.0820 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 -2.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -0.5147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.2943 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9013 -2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6801 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 -0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 -1.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4891 1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1801 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1801 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6801 1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7679 3.7172 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3611 4.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7624 3.6126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5451 -4.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -5.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 -4.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 -2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -2.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -3.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2170 0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8157 3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 1.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 4 14 1 16 -1 27 1 29 -1 M END > 156253 > 1175-42-4 > [O-][N+](=O)C1=CC=C(O1)C=NNC(=O)C2=C(C=CC=C2)N=CC3=CC=C(O3)[N+]([O-])=O > 2c01e24ec1f1f8f8 $$$$ 156254 ROtclserve11150011212D 0 0.00000 0.000001052841 37 38 0 0 0 0 0 0 0 0 1 V2000 6.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 -1.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 -0.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 156254 > 93026-69-8 > CN(C)CC(O)(C1=CC=CC=C1)C2=CC=CC=C2 > efa57efea8d7d1a8 $$$$ 156255 ROtclserve11150011212D 0 0.00000 0.000001052864 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 156255 > 92188-54-0 > COC1=CC=C(C[CH](C)NO)C=C1 > 6ca23b31313dafeb $$$$ 156256 ROtclserve11150011212D 0 0.00000 0.000001052889 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 156256 > 93138-87-5 > CC[CH](N(N)CCC1=CC=CC=C1)C(O)=O > bdf2a3c906d92cf7 $$$$ 156257 ROtclserve11150011212D 0 0.00000 0.000001052902 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 156257 > 91907-97-0 > CC[CH](NNCCC1=CC=CC=C1)C(O)=O > d435e406e6ebe054 $$$$ 156258 ROtclserve11150011212D 0 0.00000 0.000001052917 36 37 0 0 0 0 0 0 0 0 1 V2000 4.6318 2.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 2.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 1.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 1.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8819 -1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -2.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -2.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 156258 > CC(C)(C)C1=C(CCN)C2=C(N1)C=CC=C2 > e0a73e03f93f0123 $$$$ 156259 ROtclserve11150011212D 0 0.00000 0.000001052930 49 51 0 0 0 0 0 0 0 0 1 V2000 7.5673 2.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.2421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1566 2.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 3.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 2.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 1.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -0.8268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -3.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -3.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -0.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -0.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5102 2.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 3.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 3.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 2.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 156259 > 2092-76-4 > CCN(CC)CCN1C(=NC2=C1C=CC=C2)COC3=CC=CC=C3 > f13d5a28cb003d0c $$$$ 156260 ROtclserve11150011212D 0 0.00000 0.000001052955 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.0173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 156260 > CCOC1=CC=C2C=CC=CC2=C1C(=O)N(CCCl)CCCl > 570760017cf35e1f $$$$ 156261 ROtclserve11150011212D 0 0.00000 0.00000115427 999-99-9 44 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4202 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4202 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4131 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4131 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8620 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8620 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 17 18 1 0 0 0 0 20 22 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 156261 > 999-99-9 > CCOC1=CC=C2C=CC=CC2=C1C(O)=O.ClCCNCCCl > 41c9bce8dd63c0e3 $$$$ 156262 ROtclserve11150011212D 0 0.00000 0.00000115428 999-99-9 37 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4637 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 156262 > 999-99-9 > OC(=O)C1=C2C=CC=CC2=CC=C1.ClCCNCCCl > b02bcd8cf0540bec $$$$ 156263 ROtclserve11150011212D 0 0.00000 0.00000115429 999-99-9 32 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 9 10 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 156263 > 999-99-9 > OC(=O)C1=C(O)C=CC=C1.ClCCNCCCl > 0fabef88d0a4cd0a $$$$ 156264 ROtclserve11150011212D 0 0.00000 0.00000115430 999-99-9 80 78 0 0 0 0 0 0 0 0 1 V2000 4.2601 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0902 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0902 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8223 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1524 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2864 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5543 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0184 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0184 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8844 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6165 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6165 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7505 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7505 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6165 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4825 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4825 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6165 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7505 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1086 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2426 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2426 0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0516 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7426 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7426 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4336 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4825 -0.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3023 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7008 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5533 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6872 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1524 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2864 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0174 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4214 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1534 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2135 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2135 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0194 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0194 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1534 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2135 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7505 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6455 1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1086 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7056 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6180 -0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3616 -0.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6778 -2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3490 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1361 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8074 -2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 28 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 2 0 0 0 0 4 5 2 0 0 0 0 32 33 1 0 0 0 0 41 42 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 23 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 156264 > 999-99-9 > NC(CO)C(O)=O.NC(CC1=CN=CN1)C(O)=O.OC(=O)C=CC(O)=O.OC2=CC=C(C=C)C=C2.C=CN3CCCC3=O > d45146d407b97eed $$$$ 156265 ROtclserve11150011212D 0 0.00000 0.000001053023 39 41 0 0 0 0 0 0 0 0 1 V2000 4.2634 -3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -2.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.1048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.0559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.1048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -3.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -4.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -3.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -1.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -0.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -0.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -1.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 2.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 1.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 3.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 1.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 2.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 3.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 156265 > 93256-15-6 > CN1CCC2(CC1)SSC3(CCN(C)CC3)S2 > c3f2df3dcaa12732 $$$$ 156266 ROtclserve11150011212D 0 0.00000 0.000001053027 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.4806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -1.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 156266 > CCCNC(C)(C)[CH](SSS)C1=CC=CS1 > 81fb2e67041252f6 $$$$ 156267 ROtclserve11150011212D 0 0.00000 0.000001053047 65 66 0 0 0 0 0 0 0 0 1 V2000 6.1808 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4487 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7788 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 -1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7218 -1.3378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.7445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4328 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7229 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1309 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8909 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7419 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7419 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5888 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8158 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 -1.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -2.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7772 -2.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 2.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END > 156267 > CCCNC(C)(C)[CH](SSS[CH](C1=CC=CS1)C(C)(C)NCCC)C2=CC=CS2 > ed9411b0a523754c $$$$ 156268 ROtclserve11150011212D 0 0.00000 0.000001053048 37 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -2.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -3.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 156268 > CCCCNC(C)(C)[CH](SS)C1=CC=CO1 > 706ba203c48cb7d6 $$$$ 156269 ROtclserve11150011212D 0 0.00000 0.000001053060 95 96 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 3 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 7 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 M END > 156269 > CCCCCCCNC(C)(C)[CH](SSS[CH](C1=CC=C(Cl)C=C1)C(C)(C)NCCCCCCC)C2=CC=C(Cl)C=C2 > 6b259fe6d81d4ab0 $$$$ 156270 ROtclserve11150011212D 0 0.00000 0.000001053063 41 42 0 0 0 0 0 0 0 0 1 V2000 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 3 0 0 0 0 17 22 1 0 0 0 0 2 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 156270 > 24549-96-0 > CC(=O)NC1=CC(=CC=C1)OCCCOC2=CC(=CC=C2)C#N > 0c9628abbca10773 $$$$ 156271 ROtclserve11150011212D 0 0.00000 0.000001053085 39 41 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 3.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 2.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 1.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5616 2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7003 3.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8345 3.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 156271 > COC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=CN=C23 > d09e79ddd5298b95 $$$$ 156272 ROtclserve11150011212D 0 0.00000 0.000001053110 47 50 0 0 0 0 0 0 0 0 1 V2000 6.3058 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 -2.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 -3.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 0.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8602 3.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -2.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0658 -2.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 -2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9030 -2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8468 -2.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8468 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9030 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0658 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 0.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 -3.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -0.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 3.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 3.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 2.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 1.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 1.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 -3.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 -3.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -1.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -2.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -0.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -1.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -3.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3826 -2.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3826 -0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 0.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 1 29 1 0 0 0 0 6 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 156272 > NCCC(=O)O[CH]1CCCC2=C1C(=C3C(=O)C4=CC=CC=C4C(=O)C3=C2O)O > 8cb5e16cbf9b6432 $$$$ 156273 ROtclserve11150011212D 0 0.00000 0.000001053135 36 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 156273 > 52019-10-0 > CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)N(C)N=O)[CH]1O > 3ee89605a2682760 $$$$ 156274 ROtclserve11150011212D 0 0.00000 0.000001053159 39 41 0 0 0 0 0 0 0 0 1 V2000 6.3117 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 2.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 3.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 1.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -0.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 1.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 1.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 6 12 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 156274 > 20525-87-5 > CN(C)CCCN1C2=C(SC3=C1C=CN=C3)C=CC=C2 > bb12d68af229a967 $$$$ 156275 ROtclserve11150011212D 0 0.00000 0.000001053178 49 52 0 0 0 0 0 0 0 0 1 V2000 9.6063 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8742 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0082 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 0.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4613 -3.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 -2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1422 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0082 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8742 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 3.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6503 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2963 -0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1432 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9163 0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 1.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -0.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -1.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 -3.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 -4.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6245 -4.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 -1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 -2.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 -1.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4522 2.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 1.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 3.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7538 4.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1836 2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 20 21 1 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 156275 > COC1=CC2=C(C=C1)N(CCOC(C)=O)C3=C(C)C4=CC=NC=C4C(=C23)C > a2352e3605f4fc2d $$$$ 156276 ROtclserve11150011212D 0 0.00000 0.000001053200 59 62 0 0 0 0 0 0 0 0 1 V2000 8.1282 1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8982 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7719 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6301 1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6147 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7410 -0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9211 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0475 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1893 -1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3157 -1.7942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4575 -1.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4729 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9366 -0.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7794 -1.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3002 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4266 -3.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1585 -3.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3465 0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8040 2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0042 2.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 0.8096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 0.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1717 1.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7315 -0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6417 -2.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4387 -2.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5951 -0.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7981 -0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7740 -2.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9158 -1.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3210 -1.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1489 -3.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4113 2.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0309 3.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3224 3.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 3.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 3.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3925 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 19 25 2 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 7 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 4 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 31 34 2 0 0 0 0 33 35 2 0 0 0 0 5 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 21 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 156276 > NC1=NC(=C2N=C(CN3CCCC4=C3C=CC(=C4)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)N > ec19152599f54f16 $$$$ 156277 ROtclserve11150011212D 0 0.00000 0.000001053225 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 156277 > COC(=O)C=CNC(=O)C1=C(C=CC=C1)C(=O)OC > a3b1d15773797a74 $$$$ 156278 ROtclserve11150011212D 0 0.00000 0.000001053229 26 27 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 10 17 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 156278 > COC(=O)C=CN1C(=O)C2=C(C=CC=C2)C1=O > 6d1e4e2006676a7f $$$$ 156279 ROtclserve11150011212D 0 0.00000 0.000001053230 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 156279 > CNC1=C(I)C=C(C=C1)C(O)=O > ef573362e91ae600 $$$$ 156280 ROtclserve11150011212D 0 0.00000 0.000001053232 43 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 156280 > CCOC(=O)CC[CH](NC(=O)C1=CC=C(I)C=C1)C(=O)OCC > 9211177882679e49 $$$$ 156281 ROtclserve11150011212D 0 0.00000 0.000001053251 35 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -2.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3029 1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 2.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -3.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -3.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 -2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 -0.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8277 0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 3.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 19 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 156281 > 42245-98-7 > COC(=O)C1=C(C2=CC=NC=C2)C3=CC=CC4=CC=CC1=C34 > 0dd3a22d04f982f8 $$$$ 156282 ROtclserve11150011212D 0 0.00000 0.000001053254 22 21 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M END > 156282 > 3590-09-8 > C[CH](Cl)CNC[CH](C)Cl > f8c2961b04f6cd7e $$$$ 156283 ROtclserve11150011212D 0 0.00000 0.000001053279 65 66 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 18 27 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 17 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 156283 > 13723-34-7 > C[CH](Cl)CN(C[CH](C)Cl)C(=O)OC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 > 0056f50c55507153 $$$$ 156295 ROtclserve11150011212D 0 0.00000 0.000001053304 45 47 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -3.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -3.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -2.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 2 26 2 0 0 0 0 13 14 1 0 0 0 0 19 25 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 156295 > COC1=C(Br)C=C(CCN(CC2=CC3=C(OCO3)C=C2Br)C(C)=O)C=C1 > df82878fa8f50cc7 $$$$ 156296 ROtclserve11150011212D 0 0.00000 0.000001053311 15 15 0 0 0 0 0 0 0 0 1 V2000 2.6723 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -2.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 156296 > 34314-67-5 > CN1C(=O)C=C(N)C1=O > f559054f4bee6ca4 $$$$ 156297 ROtclserve11150011212D 0 0.00000 0.000001053312 36 38 0 0 0 0 0 0 0 0 1 V2000 8.1064 2.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 1.2824 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 8.7462 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 0.3319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.0272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2788 -2.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.9728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -0.4728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -1.2776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.4728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 2.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2990 2.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5171 2.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5536 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3356 0.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9389 1.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0378 2.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 1.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6526 1.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 -1.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 156297 > C[Si](C)(C)N1N=N[CH]2[CH]1C(=O)N(C3=CC=CC=C3)C2=O > 1234c1bb30a50279 $$$$ 156298 ROtclserve11150011212D 0 0.00000 0.000001053326 44 49 0 0 0 0 0 0 0 0 1 V2000 7.1909 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -0.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3828 -0.4770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4848 -1.0048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5827 -0.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6691 -0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -2.0825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2232 -2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -3.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 0.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 2.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 3.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 2.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 -1.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7218 -0.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 0.0498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 -1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -1.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -3.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 -1.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 -3.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 -2.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 -2.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 0.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 3.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 4.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 2.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 4 9 1 0 0 0 0 10 13 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 156298 > 26430-30-8 > C[CH]1C=C2[CH]3[CH]([CH]1C)C4=C(O[C]35OCOC5=CC2=O)C=C6OCOC6=C4 > 64339747dc465892 $$$$ 156299 ROtclserve11150011212D 0 0.00000 0.000001053329 16 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 156299 > 1074-12-0 > O=CC(=O)C1=CC=CC=C1 > c1bdd64e99e5b336 $$$$ 156300 ROtclserve11150011212D 0 0.00000 0.000001053331 22 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 156300 > 56750-80-2 > CC1=CC(=C(C=C1)C(=O)C=O)C > d46be35a90f2cf86 $$$$ 156301 ROtclserve11150011212D 0 0.00000 0.000001053334 18 18 0 0 0 0 0 0 0 0 2 V2000 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M CHG 2 5 1 11 -1 M END > 156301 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)C=O > 0dca3d93b2e703b9 $$$$ 156302 ROtclserve11150011212D 0 0.00000 0.000001053336 50 53 0 0 0 0 0 0 0 0 1 V2000 6.4641 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 -4.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2053 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8325 -4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6659 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6659 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2169 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 4.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 4.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 156302 > 57164-75-7 > COC1=C(NC2=C3C=CC=C(C)C3=NC4=C2C=CC=C4)C=CC(=C1)NS(C)(=O)=O > ca6799b2233982d5 $$$$ 156303 ROtclserve11150011212D 0 0.00000 0.000001053361 56 58 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 1.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0942 2.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0942 0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1503 0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9972 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7703 1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 16 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 12 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 14 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 156303 > 54301-16-5 > COC1=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=CC(=C1)NS(C)(=O)=O.CS(O)(=O)=O > ad02fee4865186dd $$$$ 156304 ROtclserve11150011212D 0 0.00000 0.000001053362 58 60 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8221 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8106 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8221 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7282 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7282 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5923 -3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1906 -4.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8034 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4305 -4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 4.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 4.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8150 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2639 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2802 -3.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1280 -3.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9044 -2.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 14 33 2 0 0 0 0 13 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 15 36 2 0 0 0 0 36 37 1 0 0 0 0 11 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 M END > 156304 > CC1=C(C)C2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(NS(C)(=O)=O)C=C4.CS(O)(=O)=O > c635a02b6859760e $$$$ 156305 ROtclserve11150011212D 0 0.00000 0.000001053363 52 54 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -3.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7282 2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7282 2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2651 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3482 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1082 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 13 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 19 31 1 0 0 0 0 15 32 1 0 0 0 0 32 33 2 0 0 0 0 18 33 1 0 0 0 0 11 34 2 0 0 0 0 11 35 2 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 156305 > CS(O)(=O)=O.CS(=O)(=O)NC1=CC=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=C1 > 9d04123613b73779 $$$$ 156306 ROtclserve11150011212D 0 0.00000 0.000001053364 56 58 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -3.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 1.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0942 2.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0942 0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4401 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1503 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9972 0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7703 1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 17 29 1 0 0 0 0 14 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 12 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 33 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 156306 > 57164-86-0 > COC1=CC(=CC=C1NS(C)(=O)=O)NC2=C3C=CC=CC3=NC4=C2C=CC=C4.CS(O)(=O)=O > d22d84fe01525f52 $$$$ 156307 ROtclserve11150011212D 0 0.00000 0.000001053365 55 57 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8221 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8106 -0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -3.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8221 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7282 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7282 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4305 -0.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8034 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1906 -0.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 -4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 -3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 -1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 -0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8150 -4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2639 -3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2639 -1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 20 2 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 2 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 14 36 2 0 0 0 0 11 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > 156307 > CC1=CC=CC2=NC3=CC=CC=C3C(=C12)NC4=CC=C(NS(C)(=O)=O)C=C4.CS(O)(=O)=O > 939c30cc7653a30f $$$$ 156308 ROtclserve11150011212D 0 0.00000 0.000001053366 55 57 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 1.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0942 2.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0942 0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6162 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3762 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1503 0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9972 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7703 1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 16 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 14 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 156308 > 57164-88-2 > CC1=C(NS(C)(=O)=O)C=CC(=C1)NC2=C3C=CC=CC3=NC4=C2C=CC=C4.CS(O)(=O)=O > e6a50868d832124e $$$$ 156310 ROtclserve11150011212D 0 0.00000 0.00000115464 15956-28-2 30 33 0 0 0 0 0 0 0 0 2 V2000 4.4257 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 0.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 1.2449 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.3324 -0.2939 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.2939 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 5.6603 0.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 -1.7709 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0227 -1.2385 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.7207 -0.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -0.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 1.7709 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.2680 1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -2.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 2.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 1.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 2.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 3.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -2.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -2.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -1.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 10 15 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 4 4 1 8 1 9 1 12 1 M END > 156310 > 15956-28-2 > CC1=[O+][Rh]234OC(=[O+][Rh]2(O1)(OC(=[O+]3)C)[O+]=C(C)O4)C > 7441aa2c2a832415 $$$$ 156311 ROtclserve11150011212D 0 0.00000 0.00000115465 14077-30-6 47 50 0 0 0 0 0 0 0 0 3 V2000 5.0000 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 5.7660 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 22 27 2 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M RAD 1 1 2 M END > 156311 > 14077-30-6 > Cl[Rh](Cl)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4 > 53acd0487e4f4e4c $$$$ 156312 ROtclserve11150011212D 0 0.00000 0.00000115466 999-99-9 42 43 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 Rh 0 1 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1810 -1.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0202 -2.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3930 -0.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5795 -1.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6402 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2673 -0.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -1.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 11 16 2 0 0 0 0 21 23 1 0 0 0 0 20 25 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M CHG 3 4 -1 5 -1 10 3 M END > 156312 > 999-99-9 > NC1=N[Rh+3]23(N=C(N)N1)(N=C(N)NC(=N2)N)N=C(N)NC(=N3)N.[O-]S([O-])(=O)=O > 17d8787a05522e1e $$$$ 156313 ROtclserve11150011212D 0 0.00000 0.00000115467 39248-47-0 25 24 0 0 0 0 0 0 0 0 3 V2000 5.4641 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M CHG 2 1 1 4 1 M RAD 1 2 2 M END > 156313 > 39248-47-0 > CS(C)=[O+][Rh](Cl)(Cl)(Cl)(Cl)[O+]=S(C)C > 053c06f06f49e7f0 $$$$ 156315 ROtclserve11150011212D 0 0.00000 0.000001053367 29 28 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M CHG 1 3 1 M END > 156315 > CC[N+](CC)(CC)CC > af698f263a94152e $$$$ 156316 ROtclserve11150011212D 0 0.00000 0.00000115469 999-99-9 66100 0 0 0 0 0 0 0 0 7 V2000 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 8.3255 -0.6315 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 9.3144 0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4483 0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 0.0376 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5878 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 -0.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8513 -0.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6244 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8469 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0498 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 0.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0305 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4984 -0.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 -1.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 -1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 -0.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 -1.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2618 -2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 -2.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2649 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 1.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 0.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5324 1.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5783 2.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 2.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 9 16 1 0 0 0 0 8 17 1 0 0 0 0 4 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 24 28 1 0 0 0 0 19 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 27 34 1 0 0 0 0 26 35 1 0 0 0 0 22 36 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 8 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 6 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 4 11 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 22 26 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 24 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 22 29 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 38 47 1 0 0 0 0 38 48 1 0 0 0 0 38 49 1 0 0 0 0 39 50 1 0 0 0 0 39 51 1 0 0 0 0 41 52 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 42 55 1 0 0 0 0 42 56 1 0 0 0 0 43 57 1 0 0 0 0 43 58 1 0 0 0 0 44 59 1 0 0 0 0 44 60 1 0 0 0 0 44 61 1 0 0 0 0 45 62 1 0 0 0 0 45 63 1 0 0 0 0 46 64 1 0 0 0 0 46 65 1 0 0 0 0 46 66 1 0 0 0 0 M CHG 2 37 -1 40 1 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 M RAD 8 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2 M RAD 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2 M RAD 4 33 2 34 2 35 2 36 2 M END > 156316 > 999-99-9 > [Cl-].CC[N+](CC)(CC)CC.[Cl]1[Nb]234567[Cl][Nb]289%10%11%12[Cl][Nb]138%13%14%15[Cl][Nb]4%13%16%17%18([Cl]5)[Cl][Nb]69%16%19([Cl]7)([Cl]%10)[Cl][Nb]%11%14%17%19([Cl]%15)([Cl]%12)[Cl]%18.[Cl]%20[Nb]%21%22%23%24%25%26[Cl][Nb]%21%27%28%29%30%31[Cl][Nb]%20%22%27%32%33%34[Cl][Nb]%23%32%35%36%37([Cl]%24)[Cl][Nb]%25%28%35%38([Cl]%26)([Cl]%29)[Cl][Nb]%30%33%36%38([Cl]%34)([Cl]%31)[Cl]%37 > dd377c9f0d5029e0 $$$$ 156319 ROtclserve11150011212D 0 0.00000 0.000001053370 48 51 0 0 0 0 0 0 0 0 1 V2000 3.7397 2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 2.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 -0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 -2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4984 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5064 0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6044 1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7063 0.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 2.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 3.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 2.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -1.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -0.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3670 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 0.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1253 -2.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -3.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 -1.9161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8473 -2.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0317 -0.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0446 0.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 -1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -0.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 8 16 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 20 22 2 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 156319 > COC1=CC=C(CCN2COC3=CC=C4C=CC(=O)OC4=C3C2)C=C1OC > 68f8d1337692f0f1 $$$$ 156320 ROtclserve11150011212D 0 0.00000 0.000001053395 46 50 0 0 0 0 0 0 0 0 1 V2000 4.5731 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 2.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.1028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 1.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -0.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 0.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 1.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 2.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8389 3.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 0.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -0.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 3.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 156320 > CC1=CC=C2OCN(CC2=C1)C34CC5CC(CC(C5)C3)C4 > b67c043536e12781 $$$$ 156321 ROtclserve11150011212D 0 0.00000 0.000001053397 49 54 0 0 0 0 0 0 0 0 1 V2000 6.2809 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8169 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -0.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -1.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9228 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 0.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 0.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3502 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3630 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 1.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 1.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 0.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -0.6961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -0.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -0.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 0.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -0.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -0.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 2.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 1.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4438 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 15 17 1 0 0 0 0 10 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 4 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 156321 > C1OC2=CC=C3C=CC=CC3=C2CN1C45CC6CC(CC(C6)C4)C5 > 2871d438b7822529 $$$$ 156322 ROtclserve11150011212D 0 0.00000 0.000001053399 48 53 0 0 0 0 0 0 0 0 1 V2000 6.2809 -1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8169 0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -0.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 -2.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -2.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -1.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 0.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 -1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 1.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9228 2.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 -1.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 -1.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3502 0.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3630 2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -2.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 -1.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -3.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -2.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 -1.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -0.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 0.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -0.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -0.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 -2.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -3.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 1.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 -1.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4438 -0.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 3.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 4 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 156322 > C1OC2=C(CN1C34CC5CC(CC(C5)C3)C4)C=CC6=CC=CN=C26 > 1474734236a9cac2 $$$$ 156323 ROtclserve11150011212D 0 0.00000 0.000001053400 40 43 0 0 0 0 0 0 0 0 1 V2000 4.5961 -0.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1441 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 2.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 1.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -3.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 -1.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -1.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 0.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5843 2.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 3.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 0.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -0.0719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -1.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 156323 > C1CCC(CC1)N2COC3=C(C2)C=CC4=C3N=CC=C4 > 3836464573e8b0de $$$$ 156324 ROtclserve11150011212D 0 0.00000 0.000001053407 40 43 0 0 0 0 0 0 0 0 1 V2000 7.2342 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7702 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -0.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 2.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8762 2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -1.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3035 0.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 2.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -0.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -2.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -3.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 1.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 -0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8738 3.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 7 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 156324 > C(CC1=CC=CC=C1)N2COC3=C(C2)C=CC4=CC=CN=C34 > 800f6242ad4880cf $$$$ 156325 ROtclserve11150011212D 0 0.00000 0.000001053431 37 40 0 0 0 0 0 0 0 0 1 V2000 5.4718 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 1.2019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -1.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 1.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8839 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7779 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8679 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8679 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 0.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -2.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -2.2649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 0.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8483 -2.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6465 -2.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8815 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3113 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 0.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -0.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -2.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -1.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 6 18 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 156325 > ClC1=C(Cl)C=C(CN2COC3=C(C2)C=CC4=CC=CN=C34)C=C1 > c8a76be82dc88e7b $$$$ 156326 ROtclserve11150011212D 0 0.00000 0.000001053456 80 79 0 0 0 0 0 0 0 0 1 V2000 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 156326 > 13475-76-8 > CCCCCCCCCCCC(CCCC)CCCCCCCCCC > 6a2238875311972a $$$$ 156327 ROtclserve11150011212D 0 0.00000 0.000001053461 80 79 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 156327 > 55282-14-9 > CCCCCCCCCCCCCC(CCCC)CCCCCCCC > fd3d056f7d4b09ba $$$$ 156328 ROtclserve11150011212D 0 0.00000 0.000001053466 80 79 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 156328 > 55282-15-0 > CCCCCCCCCCCCCCC[CH](CCCC)CCCCCC > 23959e9a8f1e24bb $$$$ 156329 ROtclserve11150011212D 0 0.00000 0.000001053472 86 85 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 M END > 156329 > 55373-86-9 > CCCCCCCCCCCCCCCC(CCCCCC)CCCCCC > 1ecbac1d72e8b562 $$$$ 156330 ROtclserve11150011212D 0 0.00000 0.000001053477 92 91 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 M END > 156330 > 55319-83-0 > CCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCC > 8118477c780842a2 $$$$ 156331 ROtclserve11150011212D 0 0.00000 0.000001053482 98 97 0 0 0 0 0 0 0 0 1 V2000 20.1865 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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0 0 0 0 0 0 0 6.0747 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 M END > 156332 > 6703-80-6 > CCCCCCCCCCC(CCCCCCCCCC)C1=CC=CC=C1 > d053b815e4317513 $$$$ 156333 ROtclserve11150011212D 0 0.00000 0.000001053496 76 77 0 0 0 0 0 0 0 0 1 V2000 2.0000 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 M END > 156333 > 55334-08-2 > CCCCCCCCCCCCCC(C1CCCCC1)C2CCCCC2 > 2194f2ff97dcd9dc $$$$ 156334 ROtclserve11150011212D 0 0.00000 0.000001053500 76 77 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -2.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8257 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -1.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5199 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4710 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2142 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1652 -0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9084 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8594 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6026 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5536 -0.1229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3626 0.4649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1716 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8626 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8626 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3626 1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1716 2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8626 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8626 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5536 2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -3.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -3.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -3.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -3.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -1.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -1.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -2.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -2.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7915 -2.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 -2.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1168 -0.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3372 -0.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4857 -2.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2654 -1.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 -0.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0314 -0.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1799 -1.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 -1.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5052 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7256 -0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8741 -1.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6538 -1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1994 0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4198 0.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -1.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3480 -0.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8936 0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1140 0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1152 -0.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8102 0.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7380 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4816 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7978 -1.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4691 -1.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2562 -1.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9274 -1.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8102 1.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4816 1.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7380 2.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4691 3.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7978 3.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9274 3.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2562 3.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9872 2.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2436 1.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 M END > 156334 > 55334-11-7 > CCCCCCCCCCCCCCCC[CH]1CCC[CH]1C2CCCC2 > e5bb1c8acc2f3fe3 $$$$ 156335 ROtclserve11150011212D 0 0.00000 0.000001053504 61 62 0 0 0 0 0 0 0 0 1 V2000 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 M END > 156335 > 7225-70-9 > CCCCCCCCC(CCC1=CC=CC=C1)CCC2=CC=CC=C2 > 418f0a19ace2d1c2 $$$$ 156418 ROtclserve11150011212D 0 0.00000 0.000001053506 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 156418 > OC[CH](OCC=CCCl)C1=CC=C(Cl)C=C1 > 9b4436c0d41c7d60 $$$$ 156433 ROtclserve11150011212D 0 0.00000 0.000001053526 19 21 0 0 0 0 0 0 0 0 1 V2000 4.6559 2.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 1.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 -0.4775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 -1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -0.4843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -2.0467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 1.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -2.0467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 -1.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 -0.4843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3079 -2.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 -2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 12 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 156433 > 1502-46-1 > OC1=NC2=NC(=NC3=NC(=NC(=N1)N23)O)O > 2ec2d2a119f5c29b $$$$ 156442 ROtclserve11150011212D 0 0.00000 0.000001053527 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 12 1 0 0 0 0 3 11 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 156442 > 61293-63-8 > ClCCO[P](=O)(CCCl)N1CCCCC1 > d8db77eb8a35d045 $$$$ 156489 ROtclserve11150011212D 0 0.00000 0.000001053535 17 17 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 156489 > ClC1=CC(=CC(=C1Cl)Cl)N=NNC#N > 7dac0d5c936816c6 $$$$ 156498 ROtclserve11150011212D 0 0.00000 0.000001053536 29 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 156498 > 7570-98-1 > S(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2 > 6a9c279cbd620e34 $$$$ 156499 ROtclserve11150011212D 0 0.00000 0.000001053538 29 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 5 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 156499 > 7570-96-9 > S(C1=CC=CC=C1)C2=CC3=CC=CC=C3C=C2 > 2fda3701c368ba34 $$$$ 156500 ROtclserve11150011212D 0 0.00000 0.000001053541 45 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.3839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3162 2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 156500 > 37847-84-0 > FC(F)(F)C(OC(=O)C1=C(SC2=CC=CC=C2)C=CC=C1)(C3=CC=CC=C3)C(F)(F)F > 355a5320f87452be $$$$ 156501 ROtclserve11150011212D 0 0.00000 0.000001053542 40 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 156501 > CC(C)(C)ONC(=O)C1=C(SC2=CC=CC=C2)C=CC=C1 > baa7aef8741abe21 $$$$ 156502 ROtclserve11150011212D 0 0.00000 0.000001053558 28 29 0 0 0 0 0 0 0 0 1 V2000 6.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 156502 > 58844-73-8 > OC(=O)C1=C(C=CC=C1)S(=O)(=O)C2=CC=CC=C2 > b96db0033b281964 $$$$ 156503 ROtclserve11150011212D 0 0.00000 0.000001053574 46 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4821 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.3839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3162 2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 156503 > FC(F)(F)C(OC(=O)C1=C(C=CC=C1)[S](=O)C2=CC=CC=C2)(C3=CC=CC=C3)C(F)(F)F > 24232f855f24cb58 $$$$ 156504 ROtclserve11150011212D 0 0.00000 0.000001053575 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 156504 > 53732-61-9 > ClC(=O)C1=C(SC2=CC=CC=C2)C=CC=C1 > 622d4aeca7160205 $$$$ 156505 ROtclserve11150011212D 0 0.00000 0.000001053578 37 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 156505 > 13224-86-7 > OC(=O)C1=C(SC2=CC=CC=C2)C=CC=C1SC3=CC=CC=C3 > 4b20fb6ec8ed322a $$$$ 156506 ROtclserve11150011222D 0 0.00000 0.000001053587 41 46 0 0 0 0 0 0 0 0 1 V2000 5.2239 -2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2477 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -1.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5163 -1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -1.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 0.9525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 1.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -2.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -3.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -2.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 -2.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 -2.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 2.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 3.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 2.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -2.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 -2.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 -0.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -0.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 -1.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -2.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 4 20 1 0 0 0 0 4 13 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 156506 > CCOC12C3=C4OC5=CC=CC(=C15)S(=O)(=O)C6=CC=CC(=C26)OC3=CC=C4 > d136a6df235ea922 $$$$ 156507 ROtclserve11150011222D 0 0.00000 0.000001053590 52 54 0 0 0 0 0 0 0 0 1 V2000 4.0489 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -2.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 -2.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0627 -0.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -1.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 2.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 1.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 2.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0416 1.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6943 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 -2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6187 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4656 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2387 -0.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 -2.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -2.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 0.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -0.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -0.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 1.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 2.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 1.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 2.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 3.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1493 2.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3903 1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1090 -0.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 -0.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 156507 > COC1=C(C=CC=C1)C(O)(C2=C(OC)C=CC=C2)C3=C(OC)C=CC=C3OC > d7a4b624e41ec8bb $$$$ 156508 ROtclserve11150011222D 0 0.00000 0.000001053594 38 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -3.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -2.5815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5410 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5410 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -2.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 0.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 0.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0767 -0.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0767 -2.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -3.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 156508 > O=C1C2=C(C=CC=C2)S(=O)(=O)C3=CC=CC(=C13)S(=O)(=O)C4=CC=CC=C4 > 03fb7a3c74af32f5 $$$$ 156509 ROtclserve11150011222D 0 0.00000 0.000001053607 34 37 0 0 0 0 0 0 0 0 1 V2000 6.3465 0.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.4958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -2.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 156509 > O=C1C2=CC=CC=C2SC3=CC=CC(=C13)SC4=CC=CC=C4 > fee2a4ea5e20ee56 $$$$ 156510 ROtclserve11150011222D 0 0.00000 0.000001053615 27 29 0 0 0 0 0 0 0 0 1 V2000 4.6144 1.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.7458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.5657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 13 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 156510 > 84682-32-6 > COC1=CC=CC2=C1C(=O)C3=C(S2)C=CC=C3 > 50a647001f68d8d1 $$$$ 156511 ROtclserve11150011222D 0 0.00000 0.000001053617 43 46 0 0 0 0 0 0 0 0 1 V2000 4.8776 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 -0.2514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4936 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 0.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 -2.3207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2248 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1686 -0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1686 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2248 -2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 1.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 0.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -2.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -0.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 0.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 0.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7043 -0.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7043 -2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 -2.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 2.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 2.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9874 1.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1936 0.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 2.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 2.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 156511 > COC1=C(C=CC=C1)[C]2(O)C3=C(SC4=C2C(=CC=C4)OC)C=CC=C3 > a9cd9eba5c43b301 $$$$ 156512 ROtclserve11150011222D 0 0.00000 0.000001053627 59 61 0 0 0 0 0 0 0 0 1 V2000 7.1842 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 -1.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 1.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2660 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5668 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 2.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 2.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -1.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -2.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 -2.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 -2.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 -2.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5827 -1.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -0.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 2.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1925 3.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 2.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 1.5469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 -1.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 -3.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3577 -2.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -1.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 0.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 2.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 2.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9203 3.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 3.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -1.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 -2.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -3.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -3.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -3.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 156512 > 20460-09-7 > COC1=C(C(C2=C(OC)C=CC=C2OC)C3=C(OC)C=CC=C3OC)C(=CC=C1)OC > fdf46d3ad36b8d38 $$$$ 156513 ROtclserve11150011222D 0 0.00000 0.000001053628 35 38 0 0 0 0 0 0 0 0 1 V2000 6.3465 1.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 156513 > 13354-35-3 > O=C1C2=CC=CC=C2C(=O)C3=C(SC4=CC=CC=C4)C=CC=C13 > 0f794c434adc35c2 $$$$ 156514 ROtclserve11150011222D 0 0.00000 0.000001053632 52 56 0 0 0 0 0 0 0 0 1 V2000 7.2125 0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 1.0362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 3.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4905 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8067 2.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0238 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1743 3.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 0.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 156514 > 37710-64-8 > CC1=CC=C(SC2=C3C(=O)C4=C(SC5=CC=C(C)C=C5)C=CC=C4C(=O)C3=CC=C2)C=C1 > cf899da765d82536 $$$$ 156515 ROtclserve11150011222D 0 0.00000 0.000001053638 77 81 0 0 0 0 0 0 0 0 1 V2000 8.9154 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0493 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0493 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9154 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9154 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0493 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 0.0846 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 2.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8093 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7154 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7154 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8093 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7977 0.0846 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6579 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5297 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3899 0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3783 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2385 2.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0987 2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7285 2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7485 1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5065 2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6464 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2254 0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4523 0.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6054 1.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 0.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0493 -3.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 3.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 2.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 2.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 2.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 1.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 2.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 3.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 3.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 1.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 0.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 -0.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -2.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -3.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8021 -3.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2511 -2.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2511 -1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -0.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 0.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4149 2.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6320 2.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7825 3.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2618 3.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4123 3.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1952 2.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2151 0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0646 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2818 1.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4994 2.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1059 1.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 10 21 1 0 0 0 0 12 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 8 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 30 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 7 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 156515 > 41134-79-6 > CC(=C)C1=C2C(=CC=CC2=CC3=C1C(=CC=C3)SC4=CC=C(C=C4)C(C)(C)C)SC5=CC=C(C=C5)C(C)(C)C > 2656d4d3baea212e $$$$ 156516 ROtclserve11150011222D 0 0.00000 0.000001053645 46 50 0 0 0 0 0 0 0 0 1 V2000 6.3465 1.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -3.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 1.0462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0439 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8925 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7643 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7758 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9156 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4918 2.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8853 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2976 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 1.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9228 0.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 156516 > 13676-91-0 > O=C1C2=CC=CC(=C2C(=O)C3=C(SC4=CC=CC=C4)C=CC=C13)SC5=CC=CC=C5 > e6722287e2e06f5c $$$$ 156517 ROtclserve11150011222D 0 0.00000 0.000001053651 42 45 0 0 0 0 0 0 0 0 1 V2000 3.8000 0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 0.5247 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1464 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0066 1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 1.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.4532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 -0.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5470 0.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5283 2.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 156517 > 41134-72-9 > CC(=C)C1=C2C(=CC=CC2=CC3=C1C=CC=C3)SC4=CC=CC=C4 > f4221536c233d1d9 $$$$ 156518 ROtclserve11150011222D 0 0.00000 0.000001053655 55 59 0 0 0 0 0 0 0 0 1 V2000 7.2125 0.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -3.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 0.0578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4789 3.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4905 2.0977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -3.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -3.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -2.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 2.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 1.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0989 3.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4717 3.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8590 3.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 156518 > CSC1=CC=C(SC2=C3C(=O)C4=C(SC5=CC=C(SC)C=C5)C=CC=C4CC3=CC=C2)C=C1 > b180df2ee9cacdf7 $$$$ 156519 ROtclserve11150011222D 0 0.00000 0.000001053664 62 66 0 0 0 0 0 0 0 0 1 V2000 6.7141 1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -2.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 -2.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 1.4122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5136 1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 2.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 3.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 2.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 1.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -3.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 -2.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -3.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 0.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 0.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2098 0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0541 1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8174 1.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1636 3.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 4.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 3.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 2 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 156519 > 41134-82-1 > CC1=CC=CC(=C1)SC2=C3C(=CC=C2)C(C)(O)C4=CC=CC(=C4C3(C)O)SC5=CC(=CC=C5)C > a004676f64f78045 $$$$ 156520 ROtclserve11150011222D 0 0.00000 0.000001053684 54 58 0 0 0 0 0 0 0 0 1 V2000 7.2125 0.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -3.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 0.5362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4789 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4905 2.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -2.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 2.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 3.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 -0.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0989 3.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4717 4.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8590 3.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 156520 > 41232-33-1 > COC1=CC=C(SC2=C3C(=O)C4=C(SC5=CC=C(OC)C=C5)C=CC=C4C(=O)C3=CC=C2)C=C1 > e6c237be84fde94d $$$$ 156521 ROtclserve11150011222D 0 0.00000 0.000001053693 64 68 0 0 0 0 0 0 0 0 1 V2000 6.7141 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 0.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 -3.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 0.9022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4789 3.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4905 2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 2.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 1.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 1.2527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -3.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 -3.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -3.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0989 3.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4717 4.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8590 3.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 1.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 0.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 3.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 2.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 13 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 156521 > 41134-84-3 > COC1=CC=C(SC2=CC=CC3=C2C(C)(O)C4=C(C=CC=C4SC5=CC=C(OC)C=C5)C3(C)O)C=C1 > 568e985fb3fe409d $$$$ 156522 ROtclserve11150011222D 0 0.00000 0.000001053705 70 74 0 0 0 0 0 0 0 0 1 V2000 8.0785 -0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -4.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -2.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9158 -0.2188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7759 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7644 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6246 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4963 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3565 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3449 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2051 3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1936 4.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5079 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6477 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 -3.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -3.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 1.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6174 2.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9658 1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1262 3.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7356 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4239 2.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8144 3.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8135 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1864 4.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5736 4.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0484 0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6549 -0.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 18 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 29 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 156522 > CCCCC1=CC=C(SC2=C3C(=O)C4=C(SC5=CC=C(CCCC)C=C5)C=CC=C4C(=O)C3=CC=C2)C=C1 > 8a7c187ba1ca98bd $$$$ 156523 ROtclserve11150011222D 0 0.00000 0.000001053724 63 68 0 0 0 0 0 0 0 0 1 V2000 6.7141 2.1287 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7662 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 -1.8438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 -2.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 -2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 -3.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4905 -3.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 -3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 -3.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 2.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2039 3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6939 3.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 3.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 1.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 1.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 -1.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 -2.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1743 -4.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0238 -4.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8067 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 -4.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 -3.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0301 1.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8239 3.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9977 4.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3778 4.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 2.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 1 2 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > 156523 > CC1=CC=C(SC2=CC=CC3=C2C(=O)C4=C(C=CC=C4SC5=CC=C(C)C=C5)C3(Br)C6=CC=CC=C6)C=C1 > 2027c9cda5f794c4 $$$$ 156524 ROtclserve11150011222D 0 0.00000 0.000001053731 56 60 0 0 0 0 0 0 0 0 1 V2000 6.7141 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 1.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 -2.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 1.4022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4905 3.4421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 3.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 1.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 1.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -3.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 -2.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 1.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7514 4.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 3.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 0.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 13 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 156524 > CC1(O)C2=C(C(=CC=C2)SC3=CC=C(F)C=C3)C(C)(O)C4=C1C=CC=C4SC5=CC=C(F)C=C5 > f87b1467a91f5d0f $$$$ 156525 ROtclserve11150011222D 0 0.00000 0.000001053742 57 62 0 0 0 0 0 0 0 0 2 V2000 5.1979 3.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 2.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3054 0.0000 S 0 3 2 0 0 0 0 0 0 0 0 0 2.0000 -3.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 -0.2651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8065 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5269 -1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3871 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6783 -0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 3.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 4.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 3.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -0.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -0.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 2.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 3.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 3.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 2.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 0.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -2.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0709 -2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9204 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7033 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0789 -0.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6854 0.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 7 15 1 0 0 0 0 7 12 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M CHG 1 7 1 M END > 156525 > 41134-89-8 > CC1=CC=C(SC2=CC=CC3=C2C4=C5C(=CC=CC5=C3C)[S+](C4)C6=CC=C(C)C=C6)C=C1 > 9f23eb498d632644 $$$$ 156526 ROtclserve11150011222D 0 0.00000 0.000001053746 41 45 0 0 0 0 0 0 0 0 2 V2000 4.6660 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 0.5449 0.0000 S 0 3 1 0 0 0 0 0 0 0 0 0 7.3180 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1898 2.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0539 2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 1.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 1.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 0.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 -0.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 1.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 2.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1922 3.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5921 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5858 0.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 -0.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 19 1 0 0 0 0 5 18 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M CHG 1 18 1 M END > 156526 > 41135-00-6 > CC1=C[S+](C2=CC=CC=C2)C3=CC=CC4=CC5=C(C=CC=C5)C1=C34 > e4a7c7e6ba7a7b2a $$$$ 156527 ROtclserve11150011222D 0 0.00000 0.000001053752 43 47 0 0 0 0 0 0 0 0 2 V2000 5.0915 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 2.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2557 0.0000 S 0 3 1 0 0 0 0 0 0 0 0 0 3.5000 -1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -1.2111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 -1.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 -1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 -0.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 0.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 3.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 0.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 0.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 2.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 3.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 3.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 2.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 0.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 2 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M CHG 1 18 1 M END > 156527 > CC1(C)[S+](C2=CC=CC=C2)C3=CC=CC4=CC5=C(C=CC=C5)C1=C34 > 8c95d534092280c9 $$$$ 156528 ROtclserve11150011222D 0 0.00000 0.000001053755 58 64 0 0 0 0 0 0 0 0 2 V2000 2.5000 -4.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7384 0.0000 S 0 3 2 0 0 0 0 0 0 0 0 0 4.9887 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 4.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 -1.6981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8065 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -3.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5269 -3.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6783 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -2.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -1.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 -0.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 1.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 2.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 4.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 4.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 4.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 2.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -0.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 1.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -3.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -4.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0602 -3.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0789 -1.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6854 -1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 7 4 1 0 0 0 0 7 25 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M CHG 1 7 1 M END > 156528 > C1[S+](C2=CC=CC=C2)C3=CC=CC4=C3C1=C5C(=CC=CC5=C4C6=CC=CC=C6)SC7=CC=CC=C7 > 9c80d81975963521 $$$$ 156529 ROtclserve11150011222D 0 0.00000 0.000001053760 51 56 0 0 0 0 0 0 0 0 2 V2000 7.8065 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 -0.6981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -2.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5269 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 -1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6783 -0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 2.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7384 0.0000 S 0 3 1 0 0 0 0 0 0 0 0 0 4.9887 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 3.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 3.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 3.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -2.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -3.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0602 -2.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0789 -0.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6854 -0.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 0.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 2.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 0.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -1.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 6 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 23 25 1 0 0 0 0 18 23 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M CHG 1 23 1 M END > 156529 > 41134-88-7 > CC1=C2C=CC=C3[S+](CC(=C23)C4=C(SC5=CC=CC=C5)C=CC=C14)C6=CC=CC=C6 > 6b5515eddc7166e0 $$$$ 156530 ROtclserve11150011222D 0 0.00000 0.000001053764 51 56 0 0 0 0 0 0 0 0 2 V2000 5.1979 3.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 2.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3054 0.0000 S 0 3 2 0 0 0 0 0 0 0 0 0 3.5000 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 -0.2651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8065 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5269 -1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3871 -2.3050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6783 -0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 3.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 4.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 3.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -0.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -0.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 2.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 3.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 3.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 2.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 0.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -2.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0789 -0.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6854 0.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M CHG 1 7 1 M END > 156530 > CC1=C2C=CC=C3[S+](CC(=C23)C4=C1C=CC=C4SC5=CC=C(F)C=C5)C6=CC=C(F)C=C6 > 601da6a991881a44 $$$$ 156531 ROtclserve11150011222D 0 0.00000 0.00000115524 41584-40-1 48 51 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8236 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6986 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -0.2557 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 8.0640 1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7960 1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3269 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7960 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6899 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 2.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1700 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6899 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5960 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5960 2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2069 -1.2111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8873 -1.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4403 -1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5686 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 -0.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8285 0.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6828 0.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 0.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -0.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 -1.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 3.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 3.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6828 3.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1317 0.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 2.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -1.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1317 2.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 23 28 2 0 0 0 0 26 29 2 0 0 0 0 11 13 1 0 0 0 0 16 21 1 0 0 0 0 22 25 2 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M CHG 2 1 -1 10 1 M END > 156531 > 41584-40-1 > CC1(C)[S+](C2=CC=CC=C2)C3=CC=CC4=CC5=C(C=CC=C5)C1=C34.F[B-](F)(F)F > 732413c55c8c22ba $$$$ 156532 ROtclserve11150011222D 0 0.00000 0.000001053769 31 33 0 0 0 0 0 0 0 0 1 V2000 8.2619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4273 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 156532 > 92253-75-3 > CC(=NNC1=NC2=CC=CC=C2S1)C3=CC=NC=C3 > 8c13f7a9418656ea $$$$ 156533 ROtclserve11150011222D 0 0.00000 0.000001053772 31 33 0 0 0 0 0 0 0 0 1 V2000 8.2619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 156533 > CC(=NNC1=NC2=CC=CC=C2O1)C3=CC=NC=C3 > cc7fb5b2df2b4d9b $$$$ 156534 ROtclserve11150011222D 0 0.00000 0.000001053775 46 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 2.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5024 1.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7261 2.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 2.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9296 1.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7266 1.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 156534 > 74839-93-3 > CCOC1=CC=C2N=C(C=CC3=CC=C(C=C3)N(C)C)C=CC2=C1 > 0e361c6c86bf40e0 $$$$ 156535 ROtclserve11150011222D 0 0.00000 0.000001053779 27 28 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 156535 > NC1=C(C=CC=C1)C=CC2=CC=NC=C2 > ef35c071a3645185 $$$$ 156536 ROtclserve11150011222D 0 0.00000 0.000001053781 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 4.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 156536 > CN(C)C1=CC=C(C=C1)C=CC2=CC(=NC3=CC=CC=C23)O > 6d42d6ed626e9cbf $$$$ 156537 ROtclserve11150011222D 0 0.00000 0.000001053782 34 35 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 2 11 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 156537 > 68420-26-8 > CC(=NNC1=CC=CC=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O > f2e78bc5ab85b83f $$$$ 156538 ROtclserve11150011222D 0 0.00000 0.000001053783 42 44 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 8 24 1 0 0 0 0 2 15 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 156538 > 33244-10-9 > C(C1=CC=CC=C1)C(=NNC2=CC=CC=C2)N=NC3=CC=CC=C3 > 83c84587e3024269 $$$$ 156539 ROtclserve11150011222D 0 0.00000 0.000001053789 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 2 11 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 156539 > CC(=NNC1=CC=CC=C1)N=NC2=CC(=CC=C2)C(F)(F)F > 1a0b15f9f811be44 $$$$ 156540 ROtclserve11150011222D 0 0.00000 0.000001053793 34 35 0 0 0 0 0 0 0 0 2 V2000 10.6603 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 12 21 1 0 0 0 0 11 12 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156540 > 68420-25-7 > CC(=NNC1=CC=CC=C1)N=NC2=C(C=CC=C2)[N+]([O-])=O > 99d8483b2d3da20f $$$$ 156541 ROtclserve11150011222D 0 0.00000 0.000001053798 44 46 0 0 0 0 0 0 0 0 2 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 6 7 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 2 1 27 -1 M END > 156541 > [O-][N+](=O)C1=C(C=CC=C1)N=NC(CC2=CC=CC=C2)=NNC3=CC=CC=C3 > 810bd77940360cc4 $$$$ 156542 ROtclserve11150011222D 0 0.00000 0.000001053802 44 46 0 0 0 0 0 0 0 0 2 V2000 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 8 9 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 2 1 27 -1 M END > 156542 > [O-][N+](=O)C1=CC=C(C=C1)N=NC(CC2=CC=CC=C2)=NNC3=CC=CC=C3 > afdd4af4421c5fa5 $$$$ 156543 ROtclserve11150011222D 0 0.00000 0.000001053810 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 156543 > 1204-86-0 > O=CC1=CC=C(C=C1)N2CCOCC2 > 12a14786a5dc512c $$$$ 156544 ROtclserve11150011222D 0 0.00000 0.000001053814 26 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 156544 > 84562-48-1 > COC1=C(C=O)C=CC(=C1)N(C)C > 7b695580a9e4063d $$$$ 156545 ROtclserve11150011222D 0 0.00000 0.000001053817 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156545 > 59935-39-6 > CN(C)C1=C(C=C(C=O)C=C1)[N+]([O-])=O > 226ec05d1b60107c $$$$ 156546 ROtclserve11150011222D 0 0.00000 0.000001053826 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156546 > 56670-20-3 > CN(C)C1=CC(=C(C=O)C=C1)[N+]([O-])=O > 11bcafad84caa7e9 $$$$ 156547 ROtclserve11150011222D 0 0.00000 0.000001053832 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 156547 > 88753-04-2 > COC1=CC(=C(OC)C=C1C=O)N(C)C > 0bbfd318b0ca7dbc $$$$ 156548 ROtclserve11150011222D 0 0.00000 0.000001053836 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 156548 > 1199-59-3 > CN(C)C1=CC=C(C=O)C(=C1)C > b8d10df87870f2ab $$$$ 156549 ROtclserve11150011222D 0 0.00000 0.000001053837 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 156549 > 10338-57-5 > O=CC1=CC=C(C=C1)N2CCCCC2 > 29192cd9f1b9660d $$$$ 156550 ROtclserve11150011222D 0 0.00000 0.000001053841 23 23 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 156550 > 51818-98-5 > CC(=O)NC1=C(C=C(C=O)C=C1)[N+]([O-])=O > f12a0e88825d4711 $$$$ 156551 ROtclserve11150011222D 0 0.00000 0.000001053849 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 156551 > CN(C)C1=CC(=C(C=O)C=C1)OC2=CC=CC=C2 > 3ed62d57aef45573 $$$$ 156552 ROtclserve11150011222D 0 0.00000 0.000001053850 35 36 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 -1.1736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7909 -2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -0.4076 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M CHG 6 6 1 8 -1 9 1 13 -1 16 1 18 -1 M END > 156552 > 66706-33-0 > CN(NC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 7e8b11c11922e937 $$$$ 156553 ROtclserve11150011222D 0 0.00000 0.000001053855 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 156553 > CC1=CC=C(C=C1)N(N)C2=CC=C(C)C=C2 > 4c6f33647af7fa79 $$$$ 156554 ROtclserve11150011222D 0 0.00000 0.000001053856 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 156554 > 51264-69-8 > CCOC(=O)COC1=CC=C(C=O)C=C1 > f22ff9cf466478ed $$$$ 156555 ROtclserve11150011222D 0 0.00000 0.000001053863 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 156555 > 56479-63-1 > CN(C)C1=C(Br)C=C(C=O)C=C1 > 820bdc0e07b053a2 $$$$ 156556 ROtclserve11150011222D 0 0.00000 0.000001053865 27 27 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 2 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156556 > CN(C)C1=C(C=C(C=O)C(=C1)C)[N+]([O-])=O > 0b48ef812a7573fc $$$$ 156557 ROtclserve11150011222D 0 0.00000 0.000001053872 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 156557 > 86872-96-0 > CCN(C1=CC=CC=C1)C2=CC=C(C=O)C=C2 > f81702ad7c9ad5ac $$$$ 156558 ROtclserve11150011222D 0 0.00000 0.000001053878 36 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 156558 > 4181-05-9 > O=CC1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3 > 21c140e1d6cd3623 $$$$ 156559 ROtclserve11150011222D 0 0.00000 0.000001053880 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 156559 > 613-28-5 > CCCN(CCC)C1=CC=C(C=O)C=C1 > 3b44e1d146a0c7dc $$$$ 156560 ROtclserve11150011222D 0 0.00000 0.000001053887 34 37 0 0 0 0 0 0 0 0 2 V2000 2.8486 3.5314 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8602 2.5315 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -2.5451 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4039 -3.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.0418 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6300 -2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -2.5315 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8486 -3.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0215 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4140 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 2.5451 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4039 3.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0418 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6276 -3.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 -0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 3.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 25 34 1 0 0 0 0 M CHG 8 1 -1 2 1 10 1 12 -1 18 1 20 -1 26 1 28 -1 M END > 156560 > 28767-61-5 > [O-][N+](=O)C1=C2C=CC3=C(C=C(C4=CC=C(C2=C34)C(=C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 1affc5f017a4e320 $$$$ 156561 ROtclserve11150011222D 0 0.00000 0.000001053896 42 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 156561 > 1931-49-3 > CN(C)C1=CC=C(C=CC2=CC=C(C=C2)N(C)C)C=C1 > afcff74ddab69c45 $$$$ 156562 ROtclserve11150011222D 0 0.00000 0.000001053897 53 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 11 24 1 0 0 0 0 9 25 1 0 0 0 0 17 22 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 156562 > CCN(CC)C1=CC(=C(CC2=C(Br)C=C(C=C2)N(CC)CC)C=C1)Br > c8ce339494acb498 $$$$ 156563 ROtclserve11150011222D 0 0.00000 0.000001053922 40 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 156563 > OC(=O)CC1=CC=C(C=C1)N=NC2=C(O)C(=CC3=C2C=CC=C3)C(O)=O > 53555475c9c5b523 $$$$ 156564 ROtclserve11150011222D 0 0.00000 0.000001053947 58 62 0 0 0 0 0 0 0 0 1 V2000 8.0785 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -3.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 -2.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -2.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -0.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 0.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 26 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 156564 > CC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(NC5=CC=C(CCO)C=C5)C=C2)C=C1 > 4b5d206aecc90bf6 $$$$ 156565 ROtclserve11150011222D 0 0.00000 0.000001053964 44 47 0 0 0 0 0 0 0 0 1 V2000 8.0785 0.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 -3.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -2.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -1.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 -0.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 19 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 156565 > 71335-86-9 > OCCC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C2)C=C1 > 2eebba019deea27a $$$$ 156566 ROtclserve11150011222D 0 0.00000 0.000001053983 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 156566 > CSC1=CC=C(C=C1)C(=NO)C2=CC=C(SC)C=C2 > 181b87d24b38b941 $$$$ 156567 ROtclserve11150011222D 0 0.00000 0.000001053998 38 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 156567 > 75829-97-9 > CCOC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(OCC)C=C1 > 16f68909141b3d7c $$$$ 156568 ROtclserve11150011222D 0 0.00000 0.000001054003 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 156568 > 63084-99-1 > CSC1=CC=C(C=C1)C(=O)C2=CC=C(SC)C=C2 > 522f62b78d6e55e5 $$$$ 156569 ROtclserve11150011222D 0 0.00000 0.000001054016 30 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 156569 > 24643-49-0 > COC(=O)CCC#CC#CCCC(=O)OC > 6fade54cff710389 $$$$ 156570 ROtclserve11150011222D 0 0.00000 0.000001054024 60 62 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9631 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 27 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 156570 > 4439-06-9 > CN(C)C1=CC=C(C=C1)C(C#N)(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C > 20c95b0f566c3315 $$$$ 156571 ROtclserve11150011222D 0 0.00000 0.000001054039 29 29 0 0 0 0 0 0 0 0 1 V2000 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 156571 > 3637-11-4 > CC1(C)CC(=O)CC(C)(C)N1O > 73ea3b728950e3cc $$$$ 156572 ROtclserve11150011222D 0 0.00000 0.000001054042 64 66 0 0 0 0 0 0 0 0 2 V2000 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 1 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 28 31 1 0 0 0 0 3 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 M CHG 2 3 1 32 -1 M END > 156572 > CN(C)C1=CC=C(C=C1)C(C[N+]([O-])=O)(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C > 53c7cdaa9c414d01 $$$$ 156573 ROtclserve11150011222D 0 0.00000 0.000001054051 43 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 20 22 2 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 156573 > 15640-40-1 > COC1=CC(=CC(=C1O)OC)CC2=CC(=C(O)C(=C2)OC)OC > e28807f9e219ac8e $$$$ 156574 ROtclserve11150011222D 0 0.00000 0.000001054060 63 65 0 0 0 0 0 0 0 0 1 V2000 3.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 28 31 1 0 0 0 0 2 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 156574 > CN(C)C1=CC=C(C=C1)C(C=NO)(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C > 13a2abbe3a9f4b35 $$$$ 156575 ROtclserve11150011222D 0 0.00000 0.000001054069 62 65 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 2 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 156575 > 59260-79-6 > CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=C(C=C4)N(C)C > 163e891e4603172b $$$$ 156576 ROtclserve11150011222D 0 0.00000 0.000001054070 51 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 156576 > C1CN(CCO1)C2=CC=C(CC3=CC=C(C=C3)N4CCOCC4)C=C2 > a4d0df068b3cc9cb $$$$ 156577 ROtclserve11150011222D 0 0.00000 0.000001054072 102105 0 0 0 0 0 0 0 0 1 V2000 7.1962 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 9 27 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 27 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 8 38 1 0 0 0 0 39 40 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 2 0 0 0 0 38 42 1 0 0 0 0 7 43 1 0 0 0 0 43 44 2 0 0 0 0 4 44 1 0 0 0 0 45 46 1 0 0 0 0 3 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 M END > 156577 > CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC)=C(C3=CC=C(C=C3)N(CC)CC)C4=CC=C(C=C4)N(CC)CC > 8b3f7b0f5ce56b22 $$$$ 156578 ROtclserve11150011222D 0 0.00000 0.000001054073 15 15 0 0 0 0 0 0 0 0 1 V2000 5.3692 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 156578 > 84864-06-2 > NC(=O)C1=C(O)C(=O)NC1=O > ac357efd2c70260e $$$$ 156579 ROtclserve11150011222D 0 0.00000 0.000001054077 48 49 0 0 0 0 0 0 0 0 1 V2000 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 156579 > 6673-14-9 > CN(C)C1=CC=C(C=CC(=O)C=CC2=CC=C(C=C2)N(C)C)C=C1 > 4810bb648fa18de5 $$$$ 156580 ROtclserve11150011222D 0 0.00000 0.000001054078 44 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 3 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 156580 > 89482-98-4 > CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C(C#N)C#N > 996d1452c5e37c20 $$$$ 156581 ROtclserve11150011222D 0 0.00000 0.000001054079 40 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 156581 > 6597-46-2 > CN(C)C1=CC=C(C=CC=CC(=O)C2=CC=CC=C2)C=C1 > 28ecc19f040aa0ff $$$$ 156582 ROtclserve11150011222D 0 0.00000 0.000001054082 43 44 0 0 0 0 0 0 0 0 2 V2000 8.9282 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156582 > CN(C)C1=CC=C(CC2=C(C=C(C=C2)N(C)C)[N+]([O-])=O)C=C1 > 5835f393bf75ca2a $$$$ 156583 ROtclserve11150011222D 0 0.00000 0.000001054084 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 7 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 1 4 1 0 0 0 0 6 9 1 0 0 0 0 12 18 1 0 0 0 0 15 17 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 11 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 156583 > 7338-38-7 > BrC1=CC(C=C(Br)C1=O)=C2C=C(Br)C(=O)C(=C2)Br > 475f9d1cbbe8ff50 $$$$ 156584 ROtclserve11150011222D 0 0.00000 0.000001054086 78 77 0 0 0 0 0 0 0 0 1 V2000 10.6603 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7812 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4247 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8047 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END > 156584 > 42034-95-7 > CCCCCCCCCCC(=O)OCC#CC#CCOC(=O)CCCCCCCCCC > 23b620c417d2e781 $$$$ 156585 ROtclserve11150011222D 0 0.00000 0.000001054093 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 156585 > 30159-70-7 > OCC1=CC2=C(C=CC=C2)C=C1O > 9fe76fef5236032d $$$$ 156586 ROtclserve11150011222D 0 0.00000 0.000001054098 72 71 0 0 0 0 0 0 0 0 1 V2000 18.4545 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8047 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4247 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 2 0 0 0 0 22 34 2 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 156586 > COC(=O)CCCCCCCC(=O)OCC#CC#CCOC(=O)CCCCCCCC(=O)OC > 254dc310e961949b $$$$ 156587 ROtclserve11150011222D 0 0.00000 0.000001054106 35 36 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9510 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9641 0.3170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 1.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 1.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 2.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 3.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 3.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 4.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 4.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 3.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 3.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 2.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 M CHG 6 2 1 12 1 15 -1 19 1 21 -1 22 -1 M END > 156587 > [O-][N+](=O)C1=CC(=C(NN2CCCCC2)C(=C1)[N+]([O-])=O)[N+]([O-])=O > c96cdfc8aeb86a50 $$$$ 156588 ROtclserve11150011222D 0 0.00000 0.000001054118 38 39 0 0 0 0 0 0 0 0 1 V2000 9.7942 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 3 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 156588 > 24996-65-4 > O=C(OCC#CC#CCOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > d20b382c46d02048 $$$$ 156589 ROtclserve11150011222D 0 0.00000 0.000001054130 54 53 0 0 0 0 0 0 0 0 1 V2000 15.8564 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 19 28 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 156589 > COC(=O)CCCCC(=O)OCC#CC#CCOC(=O)CCCCC(=O)OC > bfd2c670229c97ea $$$$ 156590 ROtclserve11150011222D 0 0.00000 0.000001054133 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 156590 > O=C(CC1=CC=CC=C1)OCC#CC#CCOC(=O)CC2=CC=CC=C2 > 83aab26ad2da3f1e $$$$ 156591 ROtclserve11150011222D 0 0.00000 0.000001054155 49 52 0 0 0 0 0 0 0 0 1 V2000 6.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 0.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -2.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -1.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 156591 > 63418-38-2 > N(NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > c01728bd675a4199 $$$$ 156592 ROtclserve11150011222D 0 0.00000 0.000001054167 28 28 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 6 10 1 12 -1 13 1 15 -1 16 1 18 -1 M END > 156592 > 62054-70-0 > CN(C)NC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > d3ddacdf56eaddaa $$$$ 156593 ROtclserve11150011222D 0 0.00000 0.000001054171 35 36 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 4 23 2 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 4 6 1 11 -1 18 1 20 -1 M END > 156593 > 66360-87-0 > CC(=O)NN(C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=C(C=C2)[N+]([O-])=O > 0fb23d2b671ff458 $$$$ 156594 ROtclserve11150011222D 0 0.00000 0.00000115587 999-99-9 54 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7332 0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4699 0.2449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3804 0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1846 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3804 1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7382 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3861 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1125 0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7161 -1.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3401 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1125 1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6582 -2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1434 -0.5658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9785 2.1094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.6582 -2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9581 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 1.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2764 1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3139 0.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8435 1.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1611 -1.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8303 -2.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6494 0.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 2.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2986 -2.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1375 0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0274 -2.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5459 -0.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 16 19 2 0 0 0 0 18 21 1 0 0 0 0 25 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 156594 > 999-99-9 > CCCCCCC.CN1C(=O)CN=C(C2=CC=CN2)C3=C1C=CC(=C3)Cl > a14507af0f32fff5 $$$$ 156595 ROtclserve11150011222D 0 0.00000 0.000001054181 35 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1993 2.2734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 1.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 0.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 0.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 1.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8668 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -1.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1629 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -1.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 156595 > CCN1C(=O)CN=C(C2=NC=CC=C2)C3=C1C=CC(=C3)Cl > 7c7857c940ff53e9 $$$$ 156596 ROtclserve11150011222D 0 0.00000 0.000001054190 76 81 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.9608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -1.2056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2763 -2.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 -0.3955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0006 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 -0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 1.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5898 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2824 1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 3.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0307 4.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0085 4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 3.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0732 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2632 0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 0.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9861 0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0889 -0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0017 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8118 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7089 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7961 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 -0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -3.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 -1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 0.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 1.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3097 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 1.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 0.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 2.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 2.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 4.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 5.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4242 5.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 3.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4208 1.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6280 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 1.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 1.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 -0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5867 -0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0655 -1.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3777 -0.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2112 0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7324 1.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -2.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 3 11 1 0 0 0 0 7 11 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 23 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 35 42 1 0 0 0 0 12 42 1 0 0 0 0 6 43 1 0 0 0 0 43 44 2 0 0 0 0 13 44 1 0 0 0 0 2 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 12 49 1 0 0 0 0 14 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 44 76 1 0 0 0 0 M END > 156596 > 35085-17-7 > CC(=O)NC1=NC2=C(N=CN2[CH]3O[CH](COCC4=CC=CC=C4)[CH](OCC5=CC=CC=C5)[CH]3OCC6=CC=CC=C6)C(=N1)Cl > 4d2c9f2447128c79 $$$$ 156597 ROtclserve11150011222D 0 0.00000 0.000001054214 43 46 0 0 0 0 0 0 0 0 1 V2000 4.9820 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2956 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5475 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4456 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3396 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9856 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8326 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6056 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0070 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4432 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8729 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2757 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5910 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 11 17 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 156597 > CC1=C2N(CCCC#N)C3=CC=CC=C3C2=C(C)C4=CN=CC=C14 > 18800f405449a489 $$$$ 156598 ROtclserve11150011222D 0 0.00000 0.000001054239 35 35 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 11 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 156598 > 41110-58-1 > CNC(=O)NC[CH]1O[CH](OC)[CH](O)[CH](O)[CH]1O > 58a5e405e2bc2dbd $$$$ 156599 ROtclserve11150011222D 0 0.00000 0.000001054264 28 29 0 0 0 0 0 0 0 0 1 V2000 6.7619 0.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 156599 > COC(=O)[CH](Br)[CH](Br)N1C(=O)C2=CC=CC=C2C1=O > 209be11d53086576 $$$$ 156600 ROtclserve11150011222D 0 0.00000 0.000001054268 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 156600 > CNC1=C(C=C(C=C1)C(O)=O)C(=O)OC > 9f466172c5b50b48 $$$$ 156601 ROtclserve11150011222D 0 0.00000 0.000001054270 68 70 0 0 0 0 0 0 0 0 1 V2000 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 28 37 2 0 0 0 0 17 38 2 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 12 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 156601 > CNC1=C(C=C(C=C1)C(=O)N[CH](CCC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C(=O)OC > 68661682f4b3a95d $$$$ 156602 ROtclserve11150011222D 0 0.00000 0.000001054295 42 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 18 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 156602 > CNC1=C(C=C(C=C1)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)OC > 21eea9b1f5287a1f $$$$ 156603 ROtclserve11150011222D 0 0.00000 0.000001054311 53 53 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 2 0 0 0 0 2 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 156603 > CCOC(=O)CC[CH](NC(=O)CC1=CC=C(NC(=O)C(F)(F)F)C=C1)C(=O)OCC > b712119d0a0ff249 $$$$ 156604 ROtclserve11150011222D 0 0.00000 0.00000115597 24549-79-9 64 65 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 9 10 1 0 0 0 0 20 23 1 0 0 0 0 30 32 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 156604 > 24549-79-9 > CC(=O)NC1=CC=CC(=C1)OCCCOC2=CC(=CC=C2)C(N)=N.CC3=CC=C(C=C3)S(O)(=O)=O > f29ddab56de0e4c6 $$$$ 156605 ROtclserve11150011222D 0 0.00000 0.00000115598 24723-04-4 65 66 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9841 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5856 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4082 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8067 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1181 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7195 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5422 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9407 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 9 10 1 0 0 0 0 20 23 1 0 0 0 0 29 30 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 20 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 156605 > 24723-04-4 > CC(=O)NC1=CC=C(CCCCC2=CC(=CC=C2)C(N)=N)C=C1.CC3=CC=C(C=C3)S(O)(=O)=O > d5757c89cd090027 $$$$ 156606 ROtclserve11150011222D 0 0.00000 0.000001054336 42 43 0 0 0 0 0 0 0 0 1 V2000 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 3 0 0 0 0 14 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 156606 > CC(=O)NC1=CC=C(CCCCC2=CC(=CC=C2)C#N)C=C1 > b5010b3a6d11daed $$$$ 156607 ROtclserve11150011222D 0 0.00000 0.000001054360 33 34 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 3 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 2 2 1 21 -1 M END > 156607 > 24722-20-1 > [O-][N+](=O)C1=CC=C(C=CC=CC2=CC(=CC=C2)C#N)C=C1 > e737852850b1703e $$$$ 156608 ROtclserve11150011222D 0 0.00000 0.00000115601 24722-19-8 50 53 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 -2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7806 -0.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -1.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9302 -2.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 26 28 3 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 27 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 156608 > 24722-19-8 > N#CC1=CC=CC(=C1)CP(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > bc83bd74d6656bea $$$$ 156609 ROtclserve11150011222D 0 0.00000 0.000001054362 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 0.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.1452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9921 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2522 0.1452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6277 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > 156609 > 5319-80-2 > NN1C(=S)NNC1=S.C2=CC=NC=C2 > 2245ef99491069e2 $$$$ 156610 ROtclserve11150011222D 0 0.00000 0.000001054363 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 0.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.2845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2171 -1.2803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8007 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2171 0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -0.4755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 -1.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 0.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 17 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 156610 > 91983-03-8 > S=C1NN2C(=S)NN=C2S1.C3=CC=NC=C3 > d1573b7fbbfafc80 $$$$ 156611 ROtclserve11150011222D 0 0.00000 0.000001054364 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 156611 > 21531-96-4 > NN1C(=O)NNC1=O > c8a8d0bc6c508e0c $$$$ 156612 ROtclserve11150011222D 0 0.00000 0.000001054365 11 11 0 0 0 0 0 0 0 0 1 V2000 3.7601 0.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 156612 > 4343-75-3 > NN1C=NNC1=S > 92b716e60474bd07 $$$$ 156613 ROtclserve11150011222D 0 0.00000 0.000001054366 14 14 0 0 0 0 0 0 0 0 1 V2000 4.5032 2.1739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 1.1739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.1739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.1739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -1.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 156613 > 24848-20-2 > NN1C(=S)NN=C1C(F)(F)F > 6310485459469072 $$$$ 156614 ROtclserve11150011222D 0 0.00000 0.000001054371 46 49 0 0 0 0 0 0 0 0 1 V2000 2.5176 0.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -3.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 1.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 2.9065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9966 3.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.9405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7424 0.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5652 2.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1633 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0293 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0293 2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1633 2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -1.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -3.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -4.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -4.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 4.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 3.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 1.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 0.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8298 3.1226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0327 3.1226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7603 0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1633 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5662 0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5662 2.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1633 3.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 15 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 156614 > 59436-75-8 > CC1=CC=C(C=C1)S(=O)(=O)N2C[CH]3C[CH]2CN3CC4=CC=CC=C4 > 09553c22a4f8b90a $$$$ 156615 ROtclserve11150011222D 0 0.00000 0.000001054382 24 24 0 0 0 0 0 0 0 0 1 V2000 6.9392 1.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 1.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 0.9875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2492 2.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2492 1.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 2.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 0.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 1.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 0.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 2.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 2.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 156615 > NNC(=O)[CH]1CC[CH]1C(=O)NN > 398659f01b91dd7b $$$$ 156616 ROtclserve11150011222D 0 0.00000 0.000001054407 19 20 0 0 0 0 0 0 0 0 2 V2000 2.3222 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.3613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.9866 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4013 -2.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8820 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0823 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 1.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 1.9491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 0.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -1.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 -1.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 3.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 13 19 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > 156616 > [O-][N+](=O)N1CCN(C1=O)C2=NN=CS2 > 2903049325e3f777 $$$$ 156617 ROtclserve11150011222D 0 0.00000 0.000001054409 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 156617 > CC[CH]1C[CH](C#N)C(=O)NC1=O > 04d0a273b448b074 $$$$ 156618 ROtclserve11150011222D 0 0.00000 0.000001054420 21 20 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 156618 > 3070-65-3 > CCOC(=O)C(=C)CC > eae62fbfee48ffb7 $$$$ 156619 ROtclserve11150011222D 0 0.00000 0.00000115612 999-99-9 84 82 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5885 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3933 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2458 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6444 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9248 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1278 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4704 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8689 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4124 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2594 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0324 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0823 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8554 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7023 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8530 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0560 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0105 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8574 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6305 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 25 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 M END > 156619 > 999-99-9 > CCOC(=O)C(CC)C=C(C(=O)OCC)C(=O)OCC.CCOC(=O)C(C=C(CC)C(=O)OCC)C(=O)OCC > 8bacccc9c7fc22d4 $$$$ 156620 ROtclserve11150011222D 0 0.00000 0.000001054453 34 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 3 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 156620 > CCOC(=O)C(CC)=CC(=CN(C)C)C#N > fc0823bd9dc1dba0 $$$$ 156621 ROtclserve11150011222D 0 0.00000 0.000001054477 28 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 156621 > CCOC(=O)C(CC)=CC=CC > 98d905f26c10257b $$$$ 156622 ROtclserve11150011222D 0 0.00000 0.000001054501 18 18 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 6 10 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 M END > 156622 > OS(=O)(=O)C1=CN=CC(=N1)S(O)(=O)=O > e81b4f275c8f7a4a $$$$ 156623 ROtclserve11150011222D 0 0.00000 0.000001054509 41 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6563 -2.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 -3.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2407 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9386 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -1.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 -2.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1050 -4.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8280 -3.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4791 -0.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 0.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 6 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 156623 > COC1=CC2=C(C=C1OC)C(=NC=C2)CC3=CC4=C(OCO4)C=C3 > 24a1563c055349b4 $$$$ 156624 ROtclserve11150011222D 0 0.00000 0.00000115617 999-99-9 55 58 0 0 0 0 0 0 0 0 2 V2000 2.0520 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.5056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7841 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 3.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 3.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 4.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 3.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 4.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -3.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -4.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -4.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0679 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9339 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7018 -0.7990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9339 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7999 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 3.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 1.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -2.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 4.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 5.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -4.1385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 -4.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -4.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -5.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -5.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6693 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3368 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 7 10 1 0 0 0 0 11 14 1 0 0 0 0 13 16 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 6 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 34 55 1 0 0 0 0 M CHG 2 3 1 32 -1 M END > 156624 > 999-99-9 > COC1=CC2=C(C=C1OC)C3=CC4=C(C=C5OCOC5=C4)C(=[N+]3C=C2)C.OC(=O)CS([O-])(=O)=O > 734a75ab3181e707 $$$$ 156625 ROtclserve11150011222D 0 0.00000 0.00000115618 51865-95-3 66 68 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 0.3171 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.1142 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1302 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8902 1.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2322 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0822 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8982 2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9923 4.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2238 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0989 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7662 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1635 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9706 -3.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6303 2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1673 -4.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9822 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3032 -4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7716 1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0021 2.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 3.4371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 2.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 0.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 3.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 -1.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4235 1.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6130 -1.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6857 -3.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 5.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 5.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8164 4.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3182 2.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1660 2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9423 3.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3623 -4.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9894 -4.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6022 -4.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9912 -4.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 -5.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6153 -5.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 17 20 1 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 29 32 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 25 53 1 0 0 0 0 28 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M CHG 2 7 -1 13 1 M END > 156625 > 51865-95-3 > CCC1=[N+]2C=CC3=C(C=C(OC)C(=C3)OC)C2=CC4=C1C=C(OC)C(=C4)OC.CC(C(O)=O)S([O-])(=O)=O > 6ec7f5379117ad08 $$$$ 156626 ROtclserve11150011222D 0 0.00000 0.000001054557 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 156626 > 88775-45-5 > COC1=C(OC)C=C(C=CC(=O)C2=CC3=C(OCO3)C=C2)C=C1 > 89f1400f0dc7bbd5 $$$$ 156627 ROtclserve11150011222D 0 0.00000 0.00000115620 999-99-9 50 54 0 0 0 0 0 0 0 0 2 V2000 2.0520 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7841 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 4.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 3.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 4.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -3.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -3.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -4.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -4.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0679 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9339 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7018 -0.7990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9339 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7999 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 3.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 1.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 4.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 5.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -5.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 -4.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6693 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3368 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 7 10 1 0 0 0 0 11 14 1 0 0 0 0 13 16 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 24 25 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 33 50 1 0 0 0 0 M CHG 2 3 1 31 -1 M END > 156627 > 999-99-9 > CC1=[N+]2C=CC3=C(C=C4OCOC4=C3)C2=CC5=C1C=C6OCOC6=C5.OC(=O)CS([O-])(=O)=O > 5b0ac900ac7674b8 $$$$ 156628 ROtclserve11150011222D 0 0.00000 0.000001054582 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 2.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 4.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 4.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 156628 > 42468-63-3 > C(OC[CH]1CO1)C#CC2=CC=CC=C2 > f5cad486bc352988 $$$$ 156629 ROtclserve11150011222D 0 0.00000 0.000001054607 29 30 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7646 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7646 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 156629 > 7312-56-3 > C#CC1(CCCCC1)OC[CH]2CO2 > 3f9926c49de83119 $$$$ 156630 ROtclserve11150011222D 0 0.00000 0.000001054632 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 3 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 156630 > NC[CH](O)COCC#C > e87377d38e45e078 $$$$ 156631 ROtclserve11150011222D 0 0.00000 0.000001054648 22 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 156631 > NC(=O)O[CH](CCl)COCC#C > c983ec57f15923b3 $$$$ 156632 ROtclserve11150011222D 0 0.00000 0.000001054654 35 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 156632 > 42468-65-5 > CC#CCOC[CH](CCl)OC(=O)NC1=CC=CC=C1 > b65bb1d6e1797bb5 $$$$ 156633 ROtclserve11150011222D 0 0.00000 0.000001054668 31 31 0 0 0 0 0 0 0 0 1 V2000 3.5000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 3 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 156633 > 7312-52-9 > O[CH](CCl)COC1(CCCCC1)C#C > a55f2635a970d188 $$$$ 156634 ROtclserve11150011222D 0 0.00000 0.000001054693 14 14 0 0 0 0 0 0 0 0 2 V2000 4.6261 1.9239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7601 1.4239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8940 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.3368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156634 > 14003-66-8 > CC1=C(N=CN1)[N+]([O-])=O > 878e2cb4ee95b196 $$$$ 156635 ROtclserve11150011222D 0 0.00000 0.000001054694 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 156635 > CC[CH](CO)NC(=O)C=CC1=CC=CC=C1 > 251848e83bba01a9 $$$$ 156636 ROtclserve11150011222D 0 0.00000 0.000001054707 40 41 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 4 1 -1 2 1 22 1 24 -1 M END > 156636 > 13289-16-2 > CC(C)C(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 461628515e7a4f63 $$$$ 156637 ROtclserve11150011222D 0 0.00000 0.000001054711 43 44 0 0 0 0 0 0 0 0 2 V2000 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 4 7 1 10 -1 11 1 15 -1 M END > 156637 > 59830-27-2 > CC(C)(C)C(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 74747629bee3d118 $$$$ 156638 ROtclserve11150011222D 0 0.00000 0.000001054715 46 47 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 M CHG 4 2 1 23 1 25 -1 26 -1 M END > 156638 > 38038-38-9 > CCCCCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 4b80605b5ea518c9 $$$$ 156639 ROtclserve11150011222D 0 0.00000 0.000001054723 58 59 0 0 0 0 0 0 0 0 2 V2000 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 1 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 M CHG 4 2 1 27 1 29 -1 30 -1 M END > 156639 > 2121-94-0 > CCCCCCCCCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 200d47472e338d2c $$$$ 156640 ROtclserve11150011222D 0 0.00000 0.000001054736 35 36 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 4 1 -1 2 1 21 1 23 -1 M END > 156640 > 83502-00-5 > OCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > c4a096eb636cc662 $$$$ 156641 ROtclserve11150011222D 0 0.00000 0.000001054745 38 39 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 M CHG 4 2 1 21 1 23 -1 24 -1 M END > 156641 > 38293-74-2 > COCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > aec011e18c63e650 $$$$ 156642 ROtclserve11150011222D 0 0.00000 0.000001054754 45 47 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 1 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 M CHG 4 2 1 26 1 28 -1 29 -1 M END > 156642 > 38293-78-6 > [O-][N+](=O)C1=CC(=C(NN=C(COC2=CC=CC=C2)C3=CC=CC=C3)C=C1)[N+]([O-])=O > ea057e55feae2837 $$$$ 156643 ROtclserve11150011222D 0 0.00000 0.000001054756 36 37 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 6 2 1 9 1 11 -1 22 1 24 -1 25 -1 M END > 156643 > 34555-46-9 > [O-][N+](=O)CC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 5f8e3024a25c68d9 $$$$ 156644 ROtclserve11150011222D 0 0.00000 0.000001054758 36 37 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 4 1 -1 2 1 21 1 23 -1 M END > 156644 > 92193-76-5 > NCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 5b9f2183b7799f83 $$$$ 156645 ROtclserve11150011222D 0 0.00000 0.000001054763 35 36 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 4 10 3 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 4 2 1 21 1 23 -1 24 -1 M END > 156645 > [O-][N+](=O)C1=CC(=C(NN=C(CC#N)C2=CC=CC=C2)C=C1)[N+]([O-])=O > a632cde9346375f9 $$$$ 156646 ROtclserve11150011222D 0 0.00000 0.000001054769 36 37 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 4 1 -1 2 1 23 1 25 -1 M END > 156646 > [O-][N+](=O)C1=CC(=C(NN=C(CSC#N)C2=CC=CC=C2)C=C1)[N+]([O-])=O > 5af2fc4b26efaa04 $$$$ 156647 ROtclserve11150011222D 0 0.00000 0.000001054771 34 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 8 10 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M CHG 4 1 -1 2 1 21 1 23 -1 M END > 156647 > 4880-96-0 > [O-][N+](=O)C1=CC(=C(NN=C(CBr)C2=CC=CC=C2)C=C1)[N+]([O-])=O > b38ce3faed890655 $$$$ 156648 ROtclserve11150011222D 0 0.00000 0.000001054775 34 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M CHG 4 1 -1 2 1 21 1 23 -1 M END > 156648 > 38293-71-9 > [O-][N+](=O)C1=CC(=C(NN=C(CCl)C2=CC=CC=C2)C=C1)[N+]([O-])=O > a7a856015d4d6793 $$$$ 156649 ROtclserve11150011222D 0 0.00000 0.000001054778 34 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M CHG 4 1 -1 2 1 21 1 23 -1 M END > 156649 > 38293-73-1 > [O-][N+](=O)C1=CC(=C(NN=C(CI)C2=CC=CC=C2)C=C1)[N+]([O-])=O > 7ced4e562123efb2 $$$$ 156650 ROtclserve11150011222D 0 0.00000 0.000001054781 38 39 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 M CHG 4 2 1 21 1 23 -1 24 -1 M END > 156650 > 38293-79-7 > CSCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 1457602dbd1239d7 $$$$ 156651 ROtclserve11150011222D 0 0.00000 0.000001054794 41 42 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 M CHG 4 1 -1 2 1 23 1 25 -1 M END > 156651 > 36734-46-0 > CCSCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 252f174a4960a33e $$$$ 156652 ROtclserve11150011222D 0 0.00000 0.000001054800 43 44 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 M CHG 4 2 1 24 1 26 -1 27 -1 M END > 156652 > 5920-62-7 > CCOC(=O)CC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 728f0920decd3fae $$$$ 156653 ROtclserve11150011222D 0 0.00000 0.000001054801 40 41 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 M CHG 4 2 1 23 1 25 -1 26 -1 M END > 156653 > 15212-17-6 > CC(=O)OCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 237b83905a46b49d $$$$ 156654 ROtclserve11150011222D 0 0.00000 0.000001054803 54 56 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 31 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 4 9 1 11 -1 12 1 16 -1 M END > 156654 > CCO[P](=O)(CC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2)C3=CC=CC=C3 > b910447c0aee4b01 $$$$ 156655 ROtclserve11150011222D 0 0.00000 0.000001054821 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 156655 > 1540-94-9 > CC(C)CNC(C)=O > d6039a49668a99a8 $$$$ 156656 ROtclserve11150011222D 0 0.00000 0.000001054836 24 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 156656 > 13434-12-3 > CC(C)CCNC(C)=O > 043be4bdded59c5d $$$$ 156657 ROtclserve11150011222D 0 0.00000 0.000001054854 24 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 156657 > 40200-63-3 > CC(C)[CH](C)NC(C)=O > d6cc0cfa09dcc211 $$$$ 156658 ROtclserve11150011222D 0 0.00000 0.000001054858 24 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 156658 > 54824-90-7 > CC[CH](C)CNC(C)=O > d88bfe89e43e0030 $$$$ 156659 ROtclserve11150011222D 0 0.00000 0.000001054869 27 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > 156659 > 64524-74-9 > CC[CH](C)[CH](C)NC(C)=O > d3dced103fe546fe $$$$ 156660 ROtclserve11150011222D 0 0.00000 0.000001054874 27 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > 156660 > 40200-64-4 > CC(C)C[CH](C)NC(C)=O > b3fada8c31fd46ce $$$$ 156661 ROtclserve11150011222D 0 0.00000 0.000001054885 27 26 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 156661 > 51655-29-9 > CCC(C)(CC)NC(C)=O > 96deffad0aaf6527 $$$$ 156662 ROtclserve11150011222D 0 0.00000 0.000001054887 30 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 156662 > 64524-77-2 > CC(C)CC[CH](C)NC(C)=O > 96db12b406b89ba7 $$$$ 156663 ROtclserve11150011222D 0 0.00000 0.000001054899 33 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > 156663 > 25651-96-1 > CCCC[CH](CC)CNC(C)=O > ab4f8609cc816da2 $$$$ 156740 ROtclserve11150011222D 0 0.00000 0.000001054908 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 2.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 156740 > 6821-87-0 > O=C(NC1=CC=CC=C1)OCCCC2CCCC2 > 70c9bba599e77d07 $$$$ 156741 ROtclserve11150011222D 0 0.00000 0.000001054921 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 156741 > 22192-02-5 > CCOC(=O)C1=C(C)NC(=CC1=O)C > 7086069cb1c66397 $$$$ 156742 ROtclserve11150011222D 0 0.00000 0.000001054926 41 44 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 4.6068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 -4.6068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 156742 > 62423-10-3 > CC1=CC2=C(OC(=C2C=C1C)C3=CC=C(Cl)C=C3)C4=CC=C(Cl)C=C4 > 2df845ba0a196335 $$$$ 156743 ROtclserve11150011222D 0 0.00000 0.000001054927 64 67 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 -0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8435 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4359 -0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 -1.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 0.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 0.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 1.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 1.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 2 0 0 0 0 20 39 1 0 0 0 0 3 40 2 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > 156743 > CC(=O)OC1(C=CC(C=C1)=NS(=O)(=O)C2=CC=CC=C2)C3(OC(C)=O)C=CC(C=C3)=NS(=O)(=O)C4=CC=CC=C4 > 76adbea5781b2e28 $$$$ 156744 ROtclserve11150011222D 0 0.00000 0.000001054941 34 35 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 156744 > CNC1=C(C=C(C=C1)C(=O)C2=C(C=CC=C2)C(O)=O)[N+]([O-])=O > d2b6fc0d6be3eb72 $$$$ 156745 ROtclserve11150011222D 0 0.00000 0.000001054946 30 33 0 0 0 0 0 0 0 0 1 V2000 7.2785 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1273 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1273 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6068 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6068 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 17 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 156745 > ClC1=CC2=CC3=C(C=C2C=C1)C(=O)C4=C(C=CC=C4)C3=O > ab16553f1928b52b $$$$ 156746 ROtclserve11150011222D 0 0.00000 0.000001054947 58 60 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 1 5 1 0 0 0 0 6 21 1 0 0 0 0 27 32 1 0 0 0 0 15 20 1 0 0 0 0 2 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 156746 > CC1=C(C)C(=C(C)C(=C1C)Br)C2=C(Br)C(=C(C(=C2O)Br)C3=C(C)C(=C(C)C(=C3C)C)Br)O > 1f8013bf103276e6 $$$$ 156747 ROtclserve11150011222D 0 0.00000 0.000001054948 44 46 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 2 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 156747 > CC1=CC(=C2C=CC=CC2=C1N(CC(O)=O)S(=O)(=O)C3=CC=CC=C3)[N+]([O-])=O > 6118d72df67671b8 $$$$ 156748 ROtclserve11150011222D 0 0.00000 0.000001054973 61 64 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 2 0 0 0 0 10 29 1 0 0 0 0 2 30 2 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 156748 > CC(=O)OC1=C(C=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3)N(C(C)=O)S(=O)(=O)C4=CC=CC=C4 > ee49eea944489a60 $$$$ 156749 ROtclserve11150011222D 0 0.00000 0.000001054982 42 43 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2087 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 M CHG 6 2 1 17 1 19 -1 24 1 26 -1 27 -1 M END > 156749 > 93009-94-0 > CCCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC(=CC=C2)[N+]([O-])=O > 668029e3e299d179 $$$$ 156750 ROtclserve11150011222D 0 0.00000 0.000001054986 27 28 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 156750 > 86030-08-2 > [O-][N+](=O)C1=C(C=CC(=C1)Cl)S(=O)(=O)C2=CC=CC=C2 > 30891007b2cb201b $$$$ 156751 ROtclserve11150011222D 0 0.00000 0.000001055001 47 48 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 4 7 1 10 -1 19 1 22 -1 M END > 156751 > CC1=C(C(=C(C(=C1)C)S(=O)(=O)C2=C(C)C(=C(C)C=C2C)[N+]([O-])=O)C)[N+]([O-])=O > afa90b2c3bb7584c $$$$ 156752 ROtclserve11150011222D 0 0.00000 0.000001055007 33 34 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 2 8 1 12 -1 M END > 156752 > COC1=C(NS(=O)(=O)C2=CC=CC=C2)C=C(Cl)C(=C1)[N+]([O-])=O > 70b1f4f1186ba50f $$$$ 156753 ROtclserve11150011222D 0 0.00000 0.000001055016 47 50 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 4.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9796 5.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 4.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -4.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9796 -5.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -4.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 156753 > 57703-44-3 > CC1=CC=C(C=C1)C2=C3C=C(C)C(=CC3=C(O2)C4=CC=C(C)C=C4)C > 2352dcc4b68fda69 $$$$ 156755 ROtclserve11150011222D 0 0.00000 0.000001055019 73 75 0 0 0 0 0 0 0 0 2 V2000 11.2942 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 4.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 1.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 2.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9547 2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 2 0 0 0 0 26 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 13 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 22 70 1 0 0 0 0 33 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 M CHG 4 28 1 30 -1 31 1 35 -1 M END > 156755 > CCCCCC1=CC(=C([CH]2C[CH](C)CC[CH]2C(C)C)C(=C1)O)OC(=O)C3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O > 3c2f42d8c068177e $$$$ 156756 ROtclserve11150011222D 0 0.00000 0.000001055026 21 21 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 156756 > 65078-76-4 > CC(=O)NC1=C(C=CC(=C1Cl)Cl)[N+]([O-])=O > 145acd69ab55374e $$$$ 156757 ROtclserve11150011222D 0 0.00000 0.000001055028 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 156757 > 69766-15-0 > NC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2 > 221e1cc599118755 $$$$ 156758 ROtclserve11150011222D 0 0.00000 0.000001055032 40 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 156758 > 21500-86-7 > CCN(CC)C[CH](C)OC(=O)C1=CC=C(N)C=C1 > c74c6f7fc89057e8 $$$$ 156759 ROtclserve11150011222D 0 0.00000 0.000001055052 55 57 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 2 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 156759 > CCCCSC1=C(NS(=O)(=O)C2=CC=CC=C2)C=CC(=C1)NS(=O)(=O)C3=CC=CC=C3 > 0b3591adecad2035 $$$$ 156760 ROtclserve11150011222D 0 0.00000 0.000001055069 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 156760 > 34456-56-9 > CC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C(=N1)C)C > c57da4df3d199c7f $$$$ 156761 ROtclserve11150011222D 0 0.00000 0.000001055086 55 58 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 2 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 156761 > O=S(=O)(NC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)N3CCOCC3)C4=CC=CC=C4 > f5548d6c2c35dcab $$$$ 156762 ROtclserve11150011222D 0 0.00000 0.000001055093 57 60 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 5 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 156762 > CN(C1=CC=CC=C1)C2=C(NS(=O)(=O)C3=CC=CC=C3)C=CC(=C2)NS(=O)(=O)C4=CC=CC=C4 > 2d28af55126bceec $$$$ 156763 ROtclserve11150011222D 0 0.00000 0.000001055109 72 76 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 2 32 2 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 1 39 1 0 0 0 0 6 40 1 0 0 0 0 8 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 156763 > O=S(=O)(NC1=C(C=C(NS(=O)(=O)C2=CC=CC=C2)C(=C1)N3CCCCC3)N4CCCCC4)C5=CC=CC=C5 > 762682be087a85d9 $$$$ 156764 ROtclserve11150011222D 0 0.00000 0.000001055117 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 156764 > 19766-54-2 > CN(C)C1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C=C1 > dd8aaea49e3170ba $$$$ 156765 ROtclserve11150011222D 0 0.00000 0.000001055125 56 58 0 0 0 0 0 0 0 0 1 V2000 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 7 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 156765 > CN(C)C1=CC(=NS(=O)(=O)C2=CC=CC=C2)C(=CC1=NS(=O)(=O)C3=CC=CC=C3)N(C)C > 1d38d6c515a3cba9 $$$$ 156766 ROtclserve11150011222D 0 0.00000 0.000001055148 70 74 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 7 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 8 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 30 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 30 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 2 0 0 0 0 2 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 156766 > CC1=CC=C(NC2=CC(=NC3=CC=C(C)C=C3)C(=CC2=NC4=CC=C(C)C=C4)NC5=CC=C(C)C=C5)C=C1 > 70bcb57a00d2afff $$$$ 156767 ROtclserve11150011222D 0 0.00000 0.000001055151 66 70 0 0 0 0 0 0 0 0 1 V2000 4.0981 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 7 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > 156767 > O=S(=O)(N=C1C=C(N2CCOCC2)C(C=C1N3CCOCC3)=NS(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5 > d5ea6b97ab829b2b $$$$ 156768 ROtclserve11150011222D 0 0.00000 0.000001055153 48 50 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 7 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 156768 > 13663-50-8 > C(CC1=CC=CC=C1)NC2=CC=C(NCCC3=CC=CC=C3)C=C2 > c4b697b51b462f1b $$$$ 156769 ROtclserve11150011222D 0 0.00000 0.000001055169 42 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 5 20 1 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 156769 > CC(=O)NC1=C(C)C(=C(C)C(=C1C)NC(C)=O)NC(C)=O > 479c5dd3993d574e $$$$ 156770 ROtclserve11150011222D 0 0.00000 0.000001055177 42 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 156770 > 853-31-6 > CC1=C(F)C(=C(N(CC(O)=O)S(=O)(=O)C2=CC=CC=C2)C(=C1)C)C > d3c4e4945fb36cbb $$$$ 156771 ROtclserve11150011222D 0 0.00000 0.000001055186 42 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 156771 > CC1=C(Cl)C(=C(N(CC(O)=O)S(=O)(=O)C2=CC=CC=C2)C(=C1)C)C > 1c330aa36d7a6198 $$$$ 156772 ROtclserve11150011222D 0 0.00000 0.000001055196 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 9 13 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 156772 > CC1=C(Br)C(=C(NS(=O)(=O)C2=CC=CC=C2)C(=C1)C)C > 40cc3ccefde786e4 $$$$ 156773 ROtclserve11150011222D 0 0.00000 0.000001055210 42 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 13 17 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 156773 > CC1=C(Br)C(=C(N(CC(O)=O)S(=O)(=O)C2=CC=CC=C2)C(=C1)C)C > a13eb7dc7326c3ef $$$$ 156774 ROtclserve11150011222D 0 0.00000 0.000001055218 42 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 156774 > CC1=C(I)C(=C(N(CC(O)=O)S(=O)(=O)C2=CC=CC=C2)C(=C1)C)C > 553aeb5a8f6ded03 $$$$ 156775 ROtclserve11150011222D 0 0.00000 0.000001055227 47 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 156775 > COC(=O)CN(C1=C(C)C(=C(C)C=C1C)N)S(=O)(=O)C2=CC=CC=C2 > 9a7a1631d54fff01 $$$$ 156776 ROtclserve11150011222D 0 0.00000 0.000001055252 60 62 0 0 0 0 0 0 0 0 1 V2000 4.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 2 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 156776 > COC(=O)CN(C1=C(C)C(=C(C)C=C1C)NS(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3 > cc9d423ca89883ec $$$$ 156777 ROtclserve11150011222D 0 0.00000 0.000001055270 61 65 0 0 0 0 0 0 0 0 2 V2000 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 2 31 2 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 5 25 1 0 0 0 0 1 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 25 1 M END > 156777 > CC1=CC=C[N+](=C1)C2=C(NS(=O)(=O)C3=CC=CC=C3)C4=C(C=CC=C4)C(=C2)NS(=O)(=O)C5=CC=CC=C5 > 4e74a3c1acfb846f $$$$ 156778 ROtclserve11150011222D 0 0.00000 0.000001055295 61 65 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 2 32 2 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 1 39 1 0 0 0 0 6 40 1 0 0 0 0 8 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > 156778 > CC1=CC(=O)N(C=C1)C2=C(NS(=O)(=O)C3=CC=CC=C3)C4=C(C=CC=C4)C(=C2)NS(=O)(=O)C5=CC=CC=C5 > b8bb960de84cbea1 $$$$ 156779 ROtclserve11150011222D 0 0.00000 0.000001055313 45 49 0 0 0 0 0 0 0 0 1 V2000 9.6251 0.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 0.5862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8022 1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9646 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9425 0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 -0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 -0.8846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 0.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 0.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2941 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4090 -0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5861 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9061 -0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8866 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 -0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2271 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2466 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 1.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 1.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 0.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 -0.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -1.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 1.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 2.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1598 -1.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7865 -2.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9011 -1.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4966 -1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0850 -1.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1550 -0.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6366 1.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0482 1.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 2 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 13 18 1 0 0 0 0 1 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 156779 > CC1=CC2=NC3=C(C=CC4=C(NS(=O)(=O)C5=CC=CC=C5)C=CC=C34)N2C=C1 > 339d94b27f0f0e68 $$$$ 156780 ROtclserve11150011222D 0 0.00000 0.000001055322 29 32 0 0 0 0 0 0 0 0 2 V2000 7.0165 2.3042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3255 1.3531 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3036 1.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 0.0721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 1.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 1.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -0.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -1.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3970 -0.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9239 -1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 -2.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -2.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 13 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 10 11 1 0 0 0 0 5 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156780 > [O-][N+](=O)C1=CC2=C(N=C3C=CC=CN23)C4=C1C=CC=C4 > 07af792a185d5d40 $$$$ 156781 ROtclserve11150011222D 0 0.00000 0.000001055323 42 46 0 0 0 0 0 0 0 0 1 V2000 7.3255 -0.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 0.8776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9675 1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -2.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -2.8851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -1.3544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -2.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -3.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 0.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3766 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 3.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 2.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 -0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -0.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 0.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -1.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -3.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3970 -1.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9239 -3.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 -4.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -3.9622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 2.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 3.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 1.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 13 14 2 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 10 11 1 0 0 0 0 1 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 156781 > O=S(=O)(NC1=C2C=CC=CC2=C3N=C4C=CC=CN4C3=C1)C5=CC=CC=C5 > ba1b2634a841aa64 $$$$ 156782 ROtclserve11150011222D 0 0.00000 0.000001055333 66 69 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 20 26 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 2 31 2 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 1 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 156782 > CCN(CC)C1=CC=C(C=C1)C2=C(NS(=O)(=O)C3=CC=CC=C3)C=CC(=C2)NS(=O)(=O)C4=CC=CC=C4 > 1dc407179b174856 $$$$ 156783 ROtclserve11150011222D 0 0.00000 0.000001055358 18 19 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 156783 > 59-31-4 > OC1=NC2=C(C=CC=C2)C=C1 > 51a5469d1c7f0fd3 $$$$ 156784 ROtclserve11150011222D 0 0.00000 0.000001055359 26 26 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M CHG 1 6 1 M END > 156784 > CC1=[N+](CCC(O)=O)C(=CC=C1)N > b6622cb205e6e92c $$$$ 156785 ROtclserve11150011222D 0 0.00000 0.000001055378 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 3.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 0.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 0.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 0.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 156785 > CCOC(=O)CC1=CC=CC2=NC(=O)CCN12 > f9ead0f2e4ae57ff $$$$ 156786 ROtclserve11150011222D 0 0.00000 0.000001055403 38 40 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 156786 > 16720-35-7 > O=C(N=C1C=CC(C=C1)=NC(=O)C2=CC=CC=C2)C3=CC=CC=C3 > 732910b2debbb2da $$$$ 156787 ROtclserve11150011222D 0 0.00000 0.000001055413 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 18 2 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 156787 > O=C(OCC1=CC=CC=C1)N=C2C=CC(C=C2)=NC(=O)OCC3=CC=CC=C3 > 6df9bff172576c3a $$$$ 156788 ROtclserve11150011222D 0 0.00000 0.000001055422 48 50 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 12 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 156788 > ClC1=C(NC(=O)OCC2=CC=CC=C2)C=CC(=C1)NC(=O)OCC3=CC=CC=C3 > e1a45fb485c7ab43 $$$$ 156789 ROtclserve11150011222D 0 0.00000 0.000001055427 46 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 20 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 156789 > CC(=O)OC1=C(NC(=O)C2=CC=CC=C2)C=CC(=C1)NC(=O)C3=CC=CC=C3 > 1d26c4fd264c558e $$$$ 156790 ROtclserve11150011222D 0 0.00000 0.000001055433 38 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4020 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2120 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4020 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 156790 > O=C(NC1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3)C4=CC=CC=C4 > 6d3841b4873e8b4d $$$$ 156791 ROtclserve11150011222D 0 0.00000 0.000001055435 40 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 17 20 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 156791 > BrC1=CC(=NS(=O)(=O)C2=CC=CC=C2)C(C=C1)=NS(=O)(=O)C3=CC=CC=C3 > ce4cd18f253b5ff5 $$$$ 156792 ROtclserve11150011222D 0 0.00000 0.000001055445 48 51 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 2 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 8 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 156792 > ClC1=CC(=C2C=CC=CC2=C1NS(=O)(=O)C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4 > dd610799316968c3 $$$$ 156793 ROtclserve11150011222D 0 0.00000 0.000001055452 51 55 0 0 0 0 0 0 0 0 1 V2000 8.4161 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 -1.4876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -0.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 1.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5312 2.0203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9998 2.9197 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 2.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 3.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 1.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 3.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 3.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0221 3.1202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8540 2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5952 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 2.1543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2854 4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5644 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 -4.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 1.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 4.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 4.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1748 -0.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 3.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4101 2.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8694 0.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2337 2.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6032 4.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 4.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 -3.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3906 -4.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 -4.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 156793 > O=S(=O)(N=C1C=CC(=NS(=O)(=O)C2=CC=CC=C2)[CH]3[CH]4C[CH](C=C4)[CH]13)C5=CC=CC=C5 > 721eecd29ca73d30 $$$$ 156794 ROtclserve11150011222D 0 0.00000 0.000001055465 53 56 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 6 24 1 0 0 0 0 5 21 1 0 0 0 0 2 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 8 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 156794 > CC1=CC(=C2CC=CCC2=C1NS(=O)(=O)C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4 > 64a5ddfde97dcf8f $$$$ 156795 ROtclserve11150011222D 0 0.00000 0.000001055480 59 62 0 0 0 0 0 0 0 0 1 V2000 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 2 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 7 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 156795 > CC1=C(C)C[CH]2[CH](C1)C(C=C(C)C2=NS(=O)(=O)C3=CC=CC=C3)=NS(=O)(=O)C4=CC=CC=C4 > c7269e22217fea1e $$$$ 156796 ROtclserve11150011222D 0 0.00000 0.000001055487 59 62 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 2 0 0 0 0 21 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 2 24 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 156796 > CC1=C(C)C[C]2(Cl)[CH](C1)C(=NS(=O)(=O)C3=CC=CC=C3)C(=CC2=NS(=O)(=O)C4=CC=CC=C4)C > b9192802dc0eb415 $$$$ 156797 ROtclserve11150011222D 0 0.00000 0.000001055500 55 58 0 0 0 0 0 0 0 0 1 V2000 8.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > 156797 > ClC1=C(Cl)C(=C(C=C1NS(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4 > d8d38c56dda07d2c $$$$ 156798 ROtclserve11150011222D 0 0.00000 0.000001055513 55 58 0 0 0 0 0 0 0 0 1 V2000 8.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 8 38 1 0 0 0 0 12 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 M END > 156798 > ClC1=CC(=C(Cl)C(=C1NS(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4 > 3ba54bf154061d34 $$$$ 156799 ROtclserve11150011222D 0 0.00000 0.000001055526 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 14 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 156799 > COC1=C(N)C=CC(=C1Cl)C2=CC=C(N)C(=C2Cl)OC > 56506dcf3a889f6e $$$$ 156800 ROtclserve11150011222D 0 0.00000 0.000001055529 54 57 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 13 28 1 0 0 0 0 2 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 M END > 156800 > ClC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2)N(S(=O)(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4 > 1c576051532cb442 $$$$ 156801 ROtclserve11150011222D 0 0.00000 0.000001055550 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 156801 > ClC1=C(NC(=O)C2=CC=CC=C2)C=CC(=C1)NS(=O)(=O)C3=CC=CC=C3 > 36ac56435497f95f $$$$ 156802 ROtclserve11150011222D 0 0.00000 0.000001055563 43 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 156802 > CC(C)(C)C(=O)NC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)Cl > d749200d4fb46247 $$$$ 156803 ROtclserve11150011222D 0 0.00000 0.000001055583 50 53 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 156803 > O=C1C=C(C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C=C1NS(=O)(=O)C4=CC=CC=C4 > 1fcc6ce42ca74969 $$$$ 156804 ROtclserve11150011222D 0 0.00000 0.000001055595 49 52 0 0 0 0 0 0 0 0 1 V2000 8.2940 2.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9619 2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 1.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2976 0.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -2.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 -2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 -2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7555 3.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8800 3.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5088 1.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3444 2.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -2.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4020 -2.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2120 -1.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4020 0.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 0.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 156804 > CCOC(=O)C1=C(OC2=C1C=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)C4=CC=CC=C4 > cce726d5b23d0cb6 $$$$ 156805 ROtclserve11150011222D 0 0.00000 0.000001055613 86 90 0 0 0 0 0 0 0 0 1 V2000 8.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 14 30 2 0 0 0 0 30 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 2 0 0 0 0 5 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 3 42 1 0 0 0 0 39 43 2 0 0 0 0 39 44 2 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 41 51 1 0 0 0 0 51 52 2 0 0 0 0 2 52 1 0 0 0 0 1 53 1 0 0 0 0 5 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 40 78 1 0 0 0 0 42 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 49 83 1 0 0 0 0 50 84 1 0 0 0 0 51 85 1 0 0 0 0 52 86 1 0 0 0 0 M END > 156805 > CCOC(=O)C1=C[CH](OC2=C(O)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=C[CH]1OC4=C(O)C=CC(=C4)NS(=O)(=O)C5=CC=CC=C5)C(=O)OCC > 7c7f6a9817d916b9 $$$$ 156806 ROtclserve11150011222D 0 0.00000 0.000001055638 47 50 0 0 0 0 0 0 0 0 1 V2000 4.9646 -2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.5261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.0161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 3.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 2.0426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 3.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 -2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 -3.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 4.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7353 2.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 3.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3425 1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 1.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 1.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 3.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 2.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -3.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -4.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 -3.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 -1.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 -0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 156806 > O=C1C(=CC(=NS(=O)(=O)C2=CC=CC=C2)C3=C1C=CC=C3)N4CCCCC4 > 5c1e76586f5da400 $$$$ 156807 ROtclserve11150011222D 0 0.00000 0.000001055648 47 50 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 156807 > OC1=C2C=CC=CC2=C(NS(=O)(=O)C3=CC=CC=C3)C=C1N4CCOCC4 > f8c04455b7a3b6fc $$$$ 156808 ROtclserve11150011222D 0 0.00000 0.000001055661 52 54 0 0 0 0 0 0 0 0 1 V2000 3.3400 4.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 3.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 1.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 2.0905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3661 2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 1.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 0.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.9095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.9095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -4.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -4.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 5.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 5.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 4.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 3.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 4.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 3.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 4.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 4.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 4.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 4.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 3.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -0.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 -3.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 -4.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -5.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -4.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -3.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 156808 > CCOC(=O)[C]1(CCCCC1=O)C2=CC(=CC=C2O)NS(=O)(=O)C3=CC=CC=C3 > 0c84eb06e66355c4 $$$$ 156809 ROtclserve11150011222D 0 0.00000 0.00000115725 999-99-9 86 91 0 0 0 0 0 0 0 0 1 V2000 5.6483 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9124 -0.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6445 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4124 -1.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4124 0.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6445 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6445 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9124 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1803 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5105 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6445 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5384 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9124 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1803 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3143 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5384 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4445 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3143 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4445 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 2.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2550 -0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8565 0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5833 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1803 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5105 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5312 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7364 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5094 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3564 0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3755 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1803 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7774 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5312 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9802 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7774 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9802 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 32 40 2 0 0 0 0 33 41 1 0 0 0 0 34 42 2 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 41 46 2 0 0 0 0 44 47 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 19 21 1 0 0 0 0 40 43 1 0 0 0 0 42 46 1 0 0 0 0 45 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 36 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 46 85 1 0 0 0 0 47 86 1 0 0 0 0 M END > 156809 > 999-99-9 > CC1=CC=C2C=CC=CC2=C1N(CC(O)=O)S(=O)(=O)C3=CC=CC=C3.OC(C4CC5CCN4CC5C=C)C6=C7C=CC=CC7=NC=C6 > ad28ad7629011704 $$$$ 156810 ROtclserve11150011222D 0 0.00000 0.000001055693 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 156810 > CC1=CC=C2C=CC=CC2=C1N(CC(O)=O)S(=O)(=O)C3=CC=CC=C3 > c4984078522c8aa4 $$$$ 156811 ROtclserve11150011222D 0 0.00000 0.000001055712 52 55 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 11 24 1 0 0 0 0 2 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 156811 > CC1=CC(=C2C=CC=CC2=C1N(CC(O)=O)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 881480f8cacded9b $$$$ 156812 ROtclserve11150011222D 0 0.00000 0.000001055737 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 15 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 156812 > CC1=CC(=C2C=CC=CC2=C1N(CC(O)=O)S(=O)(=O)C3=CC=CC=C3)Br > ab1741f65167a6e8 $$$$ 156813 ROtclserve11150011222D 0 0.00000 0.000001055757 36 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 156813 > CC1=CC=C2C=CC=CC2=C1NS(=O)(=O)C3=CC=CC=C3 > 179498f1014968cc $$$$ 156814 ROtclserve11150011222D 0 0.00000 0.000001055760 33 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 7 10 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 156814 > BrC1=C2C=CC=CC2=C(NS(=O)(=O)C3=CC=CC=C3)C=C1 > 777ecfb6ff057050 $$$$ 156815 ROtclserve11150011222D 0 0.00000 0.000001055770 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 156815 > CC1=CC(=C2C=CC=CC2=C1N)Cl > 29af0b2fbe2e2b4f $$$$ 156816 ROtclserve11150011222D 0 0.00000 0.000001055771 49 52 0 0 0 0 0 0 0 0 1 V2000 4.9646 3.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 2.5446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 -3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.5446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -4.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -4.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 -4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -3.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 4.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 4.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -4.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -5.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 -4.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 -2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 -1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 4.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 5.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 4.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 2 0 0 0 0 23 24 1 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 156816 > CC1=CC(=NS(=O)(=O)C2=CC=CC=C2)C3=C(C=CC=C3)C1=NS(=O)(=O)C4=CC=CC=C4 > 978a314cc9f3c523 $$$$ 156817 ROtclserve11150011222D 0 0.00000 0.000001055772 49 52 0 0 0 0 0 0 0 0 1 V2000 4.6144 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.5446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -3.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 2.5446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 4.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 4.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 3.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 -3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -4.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -4.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 -4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 4.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 5.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 4.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -4.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -5.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 -4.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 -2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 -1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 2 0 0 0 0 12 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 2 0 0 0 0 4 24 1 0 0 0 0 22 25 1 0 0 0 0 2 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 156817 > CC1=C(Cl)C(=NS(=O)(=O)C2=CC=CC=C2)C3=C(C=CC=C3)C1=NS(=O)(=O)C4=CC=CC=C4 > 447e5febe25bff90 $$$$ 156818 ROtclserve11150011222D 0 0.00000 0.000001055774 56 60 0 0 0 0 0 0 0 0 1 V2000 4.9646 -3.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.5446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6144 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 2.5446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 4.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 4.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 3.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 -3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 -4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -4.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -4.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 -1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 4.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 5.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 4.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 1.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 -1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 -1.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 -1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 -2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 -4.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -5.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -4.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 2 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 20 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 6 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 156818 > O=S(=O)(N=C1[CH]2CC=CC[CH]2C(=NS(=O)(=O)C3=CC=CC=C3)C4=C1C=CC=C4)C5=CC=CC=C5 > 13e4cabb33baaf65 $$$$ 156819 ROtclserve11150011222D 0 0.00000 0.000001055778 59 63 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 6 27 1 0 0 0 0 5 24 1 0 0 0 0 26 28 1 0 0 0 0 2 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 1 36 1 0 0 0 0 8 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 156819 > CC1=CCC2=C(NS(=O)(=O)C3=CC=CC=C3)C4=C(C=CC=C4)C(=C2C1)NS(=O)(=O)C5=CC=CC=C5 > bdac907958d33f60 $$$$ 156820 ROtclserve11150011222D 0 0.00000 0.000001055800 57 62 0 0 0 0 0 0 0 0 1 V2000 8.4161 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 -1.4876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -0.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 1.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5312 2.0203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9997 2.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 2.9197 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 3.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 3.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 3.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 1.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9548 -0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0221 3.1202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8540 2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5952 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 2.1543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2854 4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 -4.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5644 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 1.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 4.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 4.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 -1.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 0.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 1.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 3.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4101 2.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8694 0.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2337 2.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6032 4.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 4.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 -4.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3906 -4.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 -3.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 2 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 20 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 156820 > O=S(=O)(N=C1[CH]2[CH]3C[CH](C=C3)[CH]2C(=NS(=O)(=O)C4=CC=CC=C4)C5=C1C=CC=C5)C6=CC=CC=C6 > d35990924c0e373c $$$$ 156821 ROtclserve11150011222D 0 0.00000 0.000001055803 54 58 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 2 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 8 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 156821 > O=S(=O)(NC1=C2C=CC=CC2=C(NS(=O)(=O)C3=CC=CC=C3)C4=C1C=CC=C4)C5=CC=CC=C5 > 8c2b54a763a8e0da $$$$ 156822 ROtclserve11150011222D 0 0.00000 0.000001055828 21 22 0 0 0 0 0 0 0 0 1 V2000 5.9674 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 1.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 5 10 1 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 156822 > 21801-79-6 > CC1=C(N2C=CC=CC2=N1)C(O)=O > 5290bd01e4e12dc2 $$$$ 156823 ROtclserve11150011222D 0 0.00000 0.000001055830 17 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 7 8 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 156823 > BrC1=CN=C2C=CC=CN2C1=O > 2bc8624325514b34 $$$$ 156824 ROtclserve11150011222D 0 0.00000 0.000001055831 20 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 7 8 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 156824 > CC1=C(Br)C(=O)N2C=CC=CC2=N1 > ecdc9b8474b1a390 $$$$ 156825 ROtclserve11150011222D 0 0.00000 0.000001055832 20 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.5415 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 156825 > 64500-11-4 > CC1=CC(=O)N2C=C(Br)C=CC2=N1 > c7d017f92dbf9bb4 $$$$ 156826 ROtclserve11150011222D 0 0.00000 0.000001055833 24 24 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 1 5 1 M END > 156826 > NC1=[N+](C[CH](O)C(O)=O)C=CC=C1 > c354ca9d2a5497f1 $$$$ 156827 ROtclserve11150011222D 0 0.00000 0.000001055858 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 156827 > O[CH](CN1C=CC=CC1=O)C(O)=O > 21af9a69dc8d0fad $$$$ 156828 ROtclserve11150011222D 0 0.00000 0.000001055883 27 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 2 10 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 5 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 156828 > BrC1=C(N=C2C=CC=CN2C1=O)C3=CC=CC=C3 > bc89ef7a4d3aadf8 $$$$ 156829 ROtclserve11150011222D 0 0.00000 0.000001055884 27 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 11 18 1 0 0 0 0 17 18 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 156829 > 59046-00-3 > ClC1=C(N=C2C=CC=CN2C1=O)C3=CC=CC=C3 > 02cb686b47fdbbc7 $$$$ 156830 ROtclserve11150011222D 0 0.00000 0.000001055885 27 29 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 156830 > 16054-93-6 > O=C1C=C(N=C2C=CC=CN12)C3=CC=CC=C3 > cb8795481c2ea418 $$$$ 156831 ROtclserve11150011222D 0 0.00000 0.000001055886 20 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > 156831 > 34662-58-3 > OC(=O)C1=CN=C2C=CC=CN2C1=O > 8e6b841f5fa7cf33 $$$$ 156832 ROtclserve11150011222D 0 0.00000 0.000001055887 17 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 7 8 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > 156832 > ClC1=C(Br)C(=O)N2C=CC=CC2=N1 > ac28e5324cd2f6de $$$$ 156833 ROtclserve11150011222D 0 0.00000 0.000001055888 42 44 0 0 0 0 0 0 0 0 2 V2000 5.4641 7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 9 26 1 0 0 0 0 7 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M CHG 4 1 -1 2 1 17 1 22 -1 M END > 156833 > [O-][N+](=O)C1=CC=C(SNC2=CC=C(NSC3=CC=C(C=C3)[N+]([O-])=O)C=C2)C=C1 > d3099f17f7ebd5e3 $$$$ 156834 ROtclserve11150011222D 0 0.00000 0.000001055891 42 44 0 0 0 0 0 0 0 0 2 V2000 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 4.0001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 6 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M CHG 4 2 1 14 1 17 -1 28 -1 M END > 156834 > [O-][N+](=O)C1=C(SNC2=CC=C(NSC3=C(C=CC=C3)[N+]([O-])=O)C=C2)C=CC=C1 > 7f7ef953a5abdd1b $$$$ 156835 ROtclserve11150011222D 0 0.00000 0.000001055896 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 156835 > 5930-28-9 > NC1=CC(=C(O)C(=C1)Cl)Cl > 4620cc104a57abcc $$$$ 156836 ROtclserve11150011222D 0 0.00000 0.000001055897 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 156836 > 51767-43-2 > OC1=C(Cl)C=C(NS(=O)(=O)C2=CC=CC=C2)C=C1 > 12b3b78ac4148739 $$$$ 156837 ROtclserve11150011222D 0 0.00000 0.000001055916 26 27 0 0 0 0 0 0 0 0 1 V2000 3.2321 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 156837 > 4056-56-8 > O=C1C=CC(C=C1)=NS(=O)(=O)C2=CC=CC=C2 > 99857cb12b30bfb4 $$$$ 156838 ROtclserve11150011222D 0 0.00000 0.000001055924 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 156838 > 73021-87-1 > CC1=CC(=O)C=CC1=NS(=O)(=O)C2=CC=CC=C2 > 5fda5a5a231a8e4d $$$$ 156839 ROtclserve11150011222D 0 0.00000 0.000001055927 26 27 0 0 0 0 0 0 0 0 1 V2000 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 11 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M END > 156839 > 36942-26-4 > ClC1=CC(C=C(Cl)C1=O)=NS(=O)(=O)C2=CC=CC=C2 > 8ce90cae9f4b4b28 $$$$ 156840 ROtclserve11150011222D 0 0.00000 0.000001055935 55 58 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 9 26 1 0 0 0 0 2 27 2 0 0 0 0 2 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 1 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 156840 > 56934-07-7 > O=S(=O)(NC1=CC=C(CC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)C=C1)C4=CC=CC=C4 > ac2cda1ec6158232 $$$$ 156841 ROtclserve11150011222D 0 0.00000 0.000001055960 58 61 0 0 0 0 0 0 0 0 1 V2000 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 5.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 2 0 0 0 0 10 27 1 0 0 0 0 2 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 156841 > O=S(=O)(NC1=CC=C(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)C=C1)C4=CC=CC=C4 > f90cf25af2cd8d20 $$$$ 156842 ROtclserve11150011222D 0 0.00000 0.000001055985 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 10 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 M END > 156842 > 50389-12-3 > ClC1=C(NS(=O)(=O)C2=CC=CC=C2)C(=C(Cl)C(=C1Cl)NS(=O)(=O)C3=CC=CC=C3)Cl > 18b20d5d9bd264a5 $$$$ 156843 ROtclserve11150011222D 0 0.00000 0.000001055992 42 44 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 M END > 156843 > ClC1=C(Cl)C(=C(NS(=O)(=O)C2=CC=CC=C2)C(=C1Cl)Cl)NS(=O)(=O)C3=CC=CC=C3 > a91d68aff72a03e9 $$$$ 156844 ROtclserve11150011222D 0 0.00000 0.000001055996 45 47 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 156844 > CC1=C(Cl)C(=C(NS(=O)(=O)C2=CC=CC=C2)C(=C1Cl)Cl)NS(=O)(=O)C3=CC=CC=C3 > c98db3df42c86575 $$$$ 156845 ROtclserve11150011222D 0 0.00000 0.000001056004 40 42 0 0 0 0 0 0 0 0 1 V2000 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 M END > 156845 > 39538-52-8 > ClC1=C(Cl)C(=NS(=O)(=O)C2=CC=CC=C2)C(=C(Cl)C1=NS(=O)(=O)C3=CC=CC=C3)Cl > 4776cad746d6e74a $$$$ 156846 ROtclserve11150011222D 0 0.00000 0.000001056005 67 71 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 2 0 0 0 0 24 39 1 0 0 0 0 2 40 2 0 0 0 0 2 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 10 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 42 63 1 0 0 0 0 43 64 1 0 0 0 0 44 65 1 0 0 0 0 45 66 1 0 0 0 0 46 67 1 0 0 0 0 M END > 156846 > ClC1=C(NS(=O)(=O)C2=CC=CC=C2)C(=C(Cl)C(=C1Cl)N(C3=CC=C(NS(=O)(=O)C4=CC=CC=C4)C=C3)S(=O)(=O)C5=CC=CC=C5)Cl > 92aaeb875c1b2d3a $$$$ 156847 ROtclserve11150011222D 0 0.00000 0.000001056010 60 63 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 1 27 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 30 32 1 0 0 0 0 2 33 2 0 0 0 0 2 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 10 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 M END > 156847 > CC1=CC(=CC(=C1N)C)N(C2=C(Cl)C(=C(NS(=O)(=O)C3=CC=CC=C3)C(=C2Cl)Cl)Cl)S(=O)(=O)C4=CC=CC=C4 > 4e9d3f61e113b0b0 $$$$ 156848 ROtclserve11150011222D 0 0.00000 0.000001056026 57 60 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 2 32 2 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 10 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 M END > 156848 > CC1=C(C=CC(=C1)N)N(C2=C(Cl)C(=C(NS(=O)(=O)C3=CC=CC=C3)C(=C2Cl)Cl)Cl)S(=O)(=O)C4=CC=CC=C4 > 9f0151dfee211b84 $$$$ 156849 ROtclserve11150011222D 0 0.00000 0.000001056049 60 63 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 25 28 1 0 0 0 0 2 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 156849 > CN(C)C1=CC=C(C=C1)C2=C(NS(=O)(=O)C3=CC=CC=C3)C=CC(=C2)NS(=O)(=O)C4=CC=CC=C4 > 7d96b43e1255e260 $$$$ 156850 ROtclserve11150011222D 0 0.00000 0.000001056062 41 42 0 0 0 0 0 0 0 0 1 V2000 7.1454 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 0.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 -0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8354 -0.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 -0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3864 1.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 1.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 156850 > 58473-62-4 > CCOC(=O)[CH](C)C(O)(C1=CC=CC=C1)C2=CC=CC=C2 > a60770729be5c168 $$$$ 156851 ROtclserve11150011222D 0 0.00000 0.000001056066 48 53 0 0 0 0 0 0 0 0 1 V2000 6.7558 -2.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -1.8536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -1.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 -1.0130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6719 -0.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6596 -0.3289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5523 -1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -1.7807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5052 -1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 1.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.7710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7411 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4732 0.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9954 2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 1.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5640 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -0.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7441 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2341 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7440 -1.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 -2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 -1.5788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 0.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -1.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -2.5329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 1.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 -0.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 1.3088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 3.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 2.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 2.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5794 -0.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9179 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5378 -0.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3640 -1.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 -3.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9504 -3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 156851 > O=C1[CH]2[CH]3C[CH](C=C3)[CH]2C(=NS(=O)(=O)C4=CC=CC=C4)[CH]5[CH]6C[CH](C=C6)[CH]15 > a750e70110f378d2 $$$$ 156852 ROtclserve11150011222D 0 0.00000 0.000001056071 30 31 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 4 1 -1 2 1 19 1 21 -1 M END > 156852 > OC1=CC=C(NSC2=CC(=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1 > cddf8448595b9b01 $$$$ 156853 ROtclserve11150011222D 0 0.00000 0.000001056076 29 28 0 0 0 0 0 0 0 0 1 V2000 5.0981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 156853 > CO[CH](C)[C](O)(C(C)C)C(N)=O > 71c30ae8fe05edd8 $$$$ 156854 ROtclserve11150011222D 0 0.00000 0.000001056080 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 16 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 156854 > NC1=CC=C(N=C1)N(S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3 > fe1224ded77ae98e $$$$ 156855 ROtclserve11150011222D 0 0.00000 0.000001056091 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 156855 > NC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)N=C1 > b150660fdd8a4d9c $$$$ 156856 ROtclserve11150011222D 0 0.00000 0.000001056109 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 156856 > O=S(=O)(NC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)N=C1)C3=CC=CC=C3 > fca30e1a4877502e $$$$ 156857 ROtclserve11150011222D 0 0.00000 0.000001056115 42 44 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 6 27 1 0 0 0 0 19 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 9 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 2 6 1 27 -1 M END > 156857 > O=[N+]1C=C(NS(=O)(=O)C2=CC=CC=C2)C=C[C-]1NS(=O)(=O)C3=CC=CC=C3 > 84c89d1b1809313e $$$$ 156858 ROtclserve11150011222D 0 0.00000 0.000001056120 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 156858 > CN(C(=O)CCC(O)=O)C1=C(Br)C=C(C)C=C1C > ca586903aaa986bf $$$$ 156859 ROtclserve11150011222D 0 0.00000 0.000001056140 50 52 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 156859 > CC1=CC(=C(N(CC(O)=O)S(=O)(=O)C2=CC=CC=C2)C(=C1)C)SC3=CC=CC=C3 > ed526c312ba21baa $$$$ 156860 ROtclserve11150011222D 0 0.00000 0.000001056146 24 24 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 156860 > 14061-96-2 > CC(=O)NNS(=O)(=O)C1=CC=CC=C1 > 2aa61e958c43869e $$$$ 156861 ROtclserve11150011222D 0 0.00000 0.000001056166 34 35 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 156861 > 78515-30-7 > O=S(=O)(NCC=CC1=CC=CC=C1)C2=CC=CC=C2 > f2100dff13caa522 $$$$ 156862 ROtclserve11150011222D 0 0.00000 0.000001056179 36 37 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 156862 > COC(C=CC1=CC=CC=C1)=NS(=O)(=O)C2=CC=CC=C2 > 1e81e2337bd3d404 $$$$ 156863 ROtclserve11150011222D 0 0.00000 0.000001056190 46 47 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 156863 > CCN(CC)C(C=CC1=CC=CC=C1)=NS(=O)(=O)C2=CC=CC=C2 > b4e57a2c2019701b $$$$ 156864 ROtclserve11150011222D 0 0.00000 0.000001056192 34 35 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 2 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 M END > 156864 > ClC(=NS(=O)(=O)C1=CC=CC=C1)C(Cl)=NS(=O)(=O)C2=CC=CC=C2 > 23f8ca23c678168d $$$$ 156865 ROtclserve11150011222D 0 0.00000 0.000001056201 42 43 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 2 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 156865 > COC(=NS(=O)(=O)C1=CC=CC=C1)C(OC)=NS(=O)(=O)C2=CC=CC=C2 > 7e7eead36656f5ff $$$$ 156866 ROtclserve11150011222D 0 0.00000 0.000001056224 56 59 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 156866 > O=S(=O)(NC(=C(NS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 0e5daf9685eab623 $$$$ 156867 ROtclserve11150011222D 0 0.00000 0.000001056232 45 47 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 156867 > O=C(CC(C1=CC=CC=C1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3 > c9b84c06330fd27a $$$$ 156868 ROtclserve11150011222D 0 0.00000 0.000001056257 66 70 0 0 0 0 0 0 0 0 1 V2000 6.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 2 34 2 0 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 6 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > 156868 > O=S(=O)(NC(C1=CC=CC=C1)=C(N(C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 5af3c1e4c5ca6598 $$$$ 156869 ROtclserve11150011222D 0 0.00000 0.000001056268 40 41 0 0 0 0 0 0 0 0 1 V2000 3.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 2 0 0 0 0 1 17 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 156869 > CN(C(=O)N(C)S(=O)(=O)C1=CC=CC=C1)S(=O)(=O)C2=CC=CC=C2 > 1bcbec67bda5b1c9 $$$$ 156870 ROtclserve11150011222D 0 0.00000 0.000001056272 42 43 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 1 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 156870 > CN(C(=O)C(=O)N(C)S(=O)(=O)C1=CC=CC=C1)S(=O)(=O)C2=CC=CC=C2 > 843b2eae0ff5bfd3 $$$$ 156871 ROtclserve11150011222D 0 0.00000 0.000001056290 56 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 3 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 2 0 0 0 0 31 32 1 0 0 0 0 20 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 156871 > COC(=NS(=O)(=O)C1=CC=CC=C1)[CH]2CC=CC[CH]2C(OC)=NS(=O)(=O)C3=CC=CC=C3 > 560fb8035c00ae58 $$$$ 156872 ROtclserve11150011222D 0 0.00000 0.000001056299 31 32 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 17 18 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 156872 > OC(=O)CC1=CC=CC(=O)N1CC2=CC=CC=C2 > bd4ed3b7e0ac5b8a $$$$ 156873 ROtclserve11150011222D 0 0.00000 0.000001056309 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 2 0 0 0 0 19 20 1 0 0 0 0 3 20 2 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 156873 > ON=C(CC1=CC=CC(=O)N1CC2=CC=CC=C2)C(O)=O > cdcd6afbfc9f89ef $$$$ 156874 ROtclserve11150011222D 0 0.00000 0.000001056334 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 156874 > NC(=O)CC1=CC=CC(=N1)O > c478c9c264c7d9d6 $$$$ 156875 ROtclserve11150011222D 0 0.00000 0.000001056344 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 156875 > CON1C(=O)C=CC=C1CC(=O)C(O)=O > 0c30d347cca76524 $$$$ 156876 ROtclserve11150011222D 0 0.00000 0.000001056353 22 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 156876 > OC(=O)C=CCC1=NC(=CC=C1)O > 2a5022d793a9c00d $$$$ 156877 ROtclserve11150011222D 0 0.00000 0.000001056372 15 15 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156877 > 91668-84-7 > CC1=CC=CC(=[N+]1[O-])Br > b13b1ad91136459e $$$$ 156878 ROtclserve11150011222D 0 0.00000 0.000001056373 19 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 156878 > 35356-70-8 > COC(=O)C(=C)NC(C)=O > 2e53203d35a975ff $$$$ 156879 ROtclserve11150011222D 0 0.00000 0.000001056375 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 156879 > ON=C(CN1C=CC=CC1=O)C2=CC=CC=C2 > b0fec1b3bf7180ab $$$$ 156880 ROtclserve11150011222D 0 0.00000 0.000001056390 34 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7872 0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 1.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 2.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 3.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 1.4294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 156880 > O=C1C=CC=CN1CC2(OCCO2)C3=CC=CC=C3 > f20776df72b02413 $$$$ 156881 ROtclserve11150011222D 0 0.00000 0.000001056405 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0907 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 2.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 2.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 2.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 156881 > 3418-21-1 > BrCC1(OCCO1)C2=CC=CC=C2 > 64d8740468e12dbd $$$$ 156882 ROtclserve11150011222D 0 0.00000 0.000001056414 36 38 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9082 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0071 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6532 0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 1.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.4294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 3.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 2.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 7 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M CHG 1 7 1 M END > 156882 > NC1=CC=CC=[N+]1CC2(OCCO2)C3=CC=CC=C3 > bec7b620cc94d67a $$$$ 156883 ROtclserve11150011222D 0 0.00000 0.000001056427 25 27 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 9 13 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 156883 > 3323-66-8 > C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2 > 5a4df97d94633e47 $$$$ 156884 ROtclserve11150011222D 0 0.00000 0.000001056428 39 38 0 0 0 0 0 0 0 0 1 V2000 2.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 156884 > CCCC[C](C#N)(C(=O)OCC)C(C)(C)C > 4b705931d4970517 $$$$ 156885 ROtclserve11150011222D 0 0.00000 0.000001056430 95 97 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0622 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9282 -2.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0622 -3.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.3307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9282 0.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.8307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1962 1.3307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1962 0.3307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3301 -0.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.1693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7942 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.3307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5738 -0.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2429 0.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2375 0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2320 0.4581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6387 -0.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6332 -0.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0400 -1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4522 -2.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2155 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2210 0.2490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8143 1.1626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8198 1.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4130 2.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4021 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7648 1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7429 1.5332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1497 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5619 3.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3618 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5263 -3.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -2.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7942 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -0.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -2.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 1.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 1.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 -0.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6927 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2545 -0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4651 0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9798 1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2688 -1.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4707 -1.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5540 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7044 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8356 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4677 -0.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 -0.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5621 1.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2032 1.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7774 2.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7964 2.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0187 1.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3528 2.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6637 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5804 2.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8141 3.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9367 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 -1.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -3.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 -2.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -2.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -3.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 -3.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 18 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 35 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 0 0 0 0 27 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 26 44 1 0 0 0 0 46 45 1 0 0 0 0 23 46 1 0 0 0 0 48 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 11 49 1 0 0 0 0 8 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 48 93 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 M END > 156885 > 25389-98-4 > NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3O)[CH](N)[CH](O)[CH]1O.OS(O)(=O)=O > 101c264cefe0dc01 $$$$ 156886 ROtclserve11150011222D 0 0.00000 0.00000115802 1273-95-6 25 34 0 0 0 0 0 0 0 0 1 V2000 5.0153 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -1.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -1.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 1.2658 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 1.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 2.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 0.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5013 -2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 2.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 7 13 2 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 10 15 2 0 0 0 0 14 15 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 M END > 156886 > 1273-95-6 > COC(=O)C12C3=C4C5=C1[Fe]23456789C%10=C6C7(C(=O)OC)C8=C9%10 > 2a143db86f32f28d $$$$ 156887 ROtclserve11150011222D 0 0.00000 0.000001056431 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 156887 > C[CH](C=C1CCCCC1)C(O)=O > 0499f031fac5d1ed $$$$ 156888 ROtclserve11150011222D 0 0.00000 0.00000115804 999-99-9 40 50 0 0 0 0 0 0 0 0 1 V2000 6.4609 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 0.0885 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 1.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -1.2181 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.3950 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 -2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -0.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 0.0885 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 -0.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0337 0.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0337 -0.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 0.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 2.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 2.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 2.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 2.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 2.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 2.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 0.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 0.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -0.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 2 0 0 0 0 7 14 2 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 11 16 2 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 156888 > 999-99-9 > C[Si]1(C)O[Si](C)(C)C23C4=C5C6=C2[Fe]3456789%10C%11=C7C8(C9=C%10%11)[Si](C)(C)O1 > d47285c0a8496fc3 $$$$ 156889 ROtclserve11150011222D 0 0.00000 0.00000115805 1272-10-2 30 40 0 0 0 0 0 0 0 0 1 V2000 5.6119 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 0.9570 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 0.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 0.0220 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -0.9610 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 -1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9186 0.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 1.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 2.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 -1.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -0.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 -2.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -1.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 2 0 0 0 0 7 14 2 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 11 16 2 0 0 0 0 15 16 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 156889 > 1272-10-2 > C[Si]1(C)O[Si](C)(C)C23C4=C5C6=C2[Fe]3456789%10C%11=C7C18C9=C%10%11 > f8b8a8d07687f946 $$$$ 156890 ROtclserve11150011222D 0 0.00000 0.00000115806 999-99-9 48 68 0 0 0 0 0 0 0 0 1 V2000 7.5367 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -1.6730 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 7.2062 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 1.6730 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 -3.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -2.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 -1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -0.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.6730 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.6730 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 3.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 2.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 0.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4285 -0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 2.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 1.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 2.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -2.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -1.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 -2.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -1.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 2 0 0 0 0 6 14 2 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 13 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 25 28 2 0 0 0 0 27 28 1 0 0 0 0 21 29 2 0 0 0 0 20 30 2 0 0 0 0 29 30 1 0 0 0 0 24 31 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 8 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 156890 > 999-99-9 > C[SiH]1O[SiH](C)C23C4=C5C6=C2[Fe]3456789%10C%11=C7C8([SiH](C)O[SiH](C)C%12%13C%14=C%15C%16=C%12[Fe]%13%14%15%16%17%18%19%20C%21=C%17C1%18C%19=C%20%21)C9=C%10%11 > d10c7428fb53c81d $$$$ 156891 ROtclserve11150011222D 0 0.00000 0.000001056439 39 40 0 0 0 0 0 0 0 0 1 V2000 3.0000 -0.3318 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.1682 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 2.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -1.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -1.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 2.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 3.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 1.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 16 17 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 156891 > 18402-76-1 > C[Si](C)(O[Si](C)(C)C1C=CC=C1)C2C=CC=C2 > 5b89808e8d8c7732 $$$$ 156892 ROtclserve11150011222D 0 0.00000 0.000001056443 26 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 156892 > 33861-38-0 > CCC(CC)C=NNC(N)=O > fa528dc7a1e92b6a $$$$ 156893 ROtclserve11150011222D 0 0.00000 0.000001056454 34 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 156893 > COC1=C(C)C(=C(C=C1)C(=O)C[CH](C)C(O)=O)O > 9c0706ca51728f1f $$$$ 156894 ROtclserve11150011222D 0 0.00000 0.000001056479 27 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 12 15 1 0 0 0 0 3 15 1 0 0 0 0 5 11 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 156894 > COC1=C(N)C(=C2COCOC2=C1C)Br > eefd94d6a0c4fea8 $$$$ 156895 ROtclserve11150011222D 0 0.00000 0.000001056483 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 156895 > C[CH](OC1=C2C=CC=CC2=CC=C1C)C(O)=O > d44413237ba69cdf $$$$ 156896 ROtclserve11150011222D 0 0.00000 0.000001056489 24 25 0 0 0 0 0 0 0 0 2 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 12 15 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 156896 > CC1=C2OCOCC2=CC(=C1O)[N+]([O-])=O > 00b17b8238a98561 $$$$ 156897 ROtclserve11150011222D 0 0.00000 0.000001056490 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 156897 > COC1=C(C)C(=C(C=C1)C(=O)CBr)OC > d4c09a57a96b3d0d $$$$ 156898 ROtclserve11150011222D 0 0.00000 0.000001056502 27 28 0 0 0 0 0 0 0 0 2 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 13 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 156898 > COC1=C(C=C2COCOC2=C1C)[N+]([O-])=O > edb2d77d7507a7a9 $$$$ 156899 ROtclserve11150011222D 0 0.00000 0.000001056504 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 156899 > 60512-80-3 > COC1=C(C)C(=C(C=C1)C(C)=O)OC > ef30cc59feab5fc9 $$$$ 156900 ROtclserve11150011222D 0 0.00000 0.000001056505 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 156900 > 63818-33-7 > CC(C)(C)C1=C(Br)C=C(N)C=C1 > 33afe43261b6cb69 $$$$ 156901 ROtclserve11150011222D 0 0.00000 0.000001056507 42 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 1 15 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 156901 > 23354-92-9 > OC(=O)CCCCC1=CC=C(CCCCC(O)=O)C=C1 > 1ab94165d17e2a16 $$$$ 156902 ROtclserve11150011222D 0 0.00000 0.000001056532 22 23 0 0 0 0 0 0 0 0 1 V2000 6.0986 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7186 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 156902 > 41894-76-2 > OC(=O)[CH]1[CH]2CCCC[CH]12 > f16462fc03555fdb $$$$ 156903 ROtclserve11150011222D 0 0.00000 0.000001056556 33 33 0 0 0 0 0 0 0 0 1 V2000 5.3692 2.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -0.2969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6411 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -2.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -2.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -0.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 3.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9892 3.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 4.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 3.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 -3.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -4.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -3.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -0.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -1.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -1.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -1.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -0.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 1 0 0 0 0 6 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 156903 > COC(=O)C[CH]1N(C)C(=O)C(=C1O)C(C)=NC > 3430878003955a11 $$$$ 156904 ROtclserve11150011222D 0 0.00000 0.000001056581 21 21 0 0 0 0 0 0 0 0 1 V2000 3.6372 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -1.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -2.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 156904 > 40970-28-3 > COC(=O)C1=C(O)CN(C)C1=O > 22a478b7518017bd $$$$ 156905 ROtclserve11150011222D 0 0.00000 0.000001056583 33 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 1.2514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 1.2514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -0.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 2.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 2.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 156905 > C1CSC2(S1)C(=C2C3=CC=CC=C3)C4=CC=CC=C4 > 2bd1603d36d2f185 $$$$ 156906 ROtclserve11150011222D 0 0.00000 0.000001056586 15 15 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5691 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > 156906 > CC1=N[CH](C(O)=O)C(=O)O1 > ff2e95a30d283a5d $$$$ 156907 ROtclserve11150011222D 0 0.00000 0.000001056591 26 25 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 156907 > 90612-53-6 > CC(=O)C(C)(C)C(C)=CC(O)=O > c2874b17f4421298 $$$$ 156908 ROtclserve11150011222D 0 0.00000 0.000001056604 32 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 156908 > 91966-38-0 > CCOC(=O)C=C(C)C(C)(C)C(C)=O > 4771ad9bb7aa752a $$$$ 156909 ROtclserve11150011222D 0 0.00000 0.000001056612 95 98 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7880 2.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 3.6616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5116 2.4185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1808 1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 1.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5286 3.2463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1703 4.1799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3056 4.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7026 3.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7515 2.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7534 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4945 2.9875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9781 0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7193 1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2029 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9440 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4957 -1.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9825 -2.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5271 -1.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1688 -0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5258 -1.5680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1551 -2.3451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1428 -2.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7721 -2.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7598 -2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0431 -4.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4137 -3.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4261 -4.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7967 -3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8936 0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9459 -0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7846 -0.6021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7182 -0.2437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8746 0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8082 1.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9646 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0975 1.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4953 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4264 2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2017 3.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7149 5.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 5.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1891 2.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6275 2.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3868 2.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4130 1.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 2.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6575 2.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7869 4.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 5.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 2.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3150 1.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0561 2.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5397 0.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3824 0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8969 -0.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5427 -2.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9943 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8568 -3.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3722 -2.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6628 -2.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8209 -5.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0261 -3.8024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8838 -4.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6279 -4.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2653 -2.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3900 -3.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2453 -1.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2970 -0.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2900 0.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5770 1.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0616 2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3523 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1051 -1.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9772 -1.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8855 -0.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8648 2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8648 2.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9880 2.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6401 3.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6401 4.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7632 4.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 4.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 5.5385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1949 5.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 10 19 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 20 23 2 0 0 0 0 24 25 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 36 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 31 38 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 30 41 1 0 0 0 0 29 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 2 0 0 0 0 42 47 1 0 0 0 0 23 48 1 0 0 0 0 21 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 10 51 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 31 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 49 90 1 0 0 0 0 49 91 1 0 0 0 0 49 92 1 0 0 0 0 50 93 1 0 0 0 0 50 94 1 0 0 0 0 50 95 1 0 0 0 0 M END > 156909 > CNC(=O)[CH](C)[CH]1N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]45CO5)[CH]3C)C1=O.CC(O)=O > 7f1cf355371fa5e0 $$$$ 156910 ROtclserve11150011222D 0 0.00000 0.000001056613 51 52 0 0 0 0 0 0 0 0 1 V2000 6.3092 0.6384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4432 1.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6637 1.0452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0704 1.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 2.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 2.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.1384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9073 1.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.6384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9073 -0.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3092 -0.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -0.8616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1753 -1.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -2.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -1.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -0.3561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4945 -0.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 2.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 1.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 2.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 2.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 1.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4443 0.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 0.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -1.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 -0.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 -1.1716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 -2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7859 -1.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -2.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -1.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -2.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -2.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -0.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -0.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 1.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 1.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 3.1073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 1 8 1 0 0 0 0 10 9 1 0 0 0 0 8 10 1 0 0 0 0 12 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 156910 > 27867-73-8 > CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](OC)O[CH](C)[C]2(O)CO > c7f0132de13ebe64 $$$$ 156911 ROtclserve11150011222D 0 0.00000 0.000001056617 48 50 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 4.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 4.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 2.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 4.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 3.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 5.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 5.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 2.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 3.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 24 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 7 1 13 -1 M END > 156911 > C[CH]1OC[CH]2O[CH](C)O[CH]([CH](O)COC(=O)C3=CC=C(C=C3)[N+]([O-])=O)[CH]2O1 > 9f4589e037a132ab $$$$ 156912 ROtclserve11150011222D 0 0.00000 0.000001056627 73 77 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -0.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.2817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 3.2817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9962 3.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 -1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -2.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 -4.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -4.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -0.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 1.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 3.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 2.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 4.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 4.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 32 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 30 38 1 0 0 0 0 36 39 1 0 0 0 0 2 5 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 32 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > 156912 > C[CH]1OC[CH]2O[CH](C)O[CH]([CH](COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OS(C)(=O)=O)[CH]2O1 > 8510e4baa3ab1585 $$$$ 156913 ROtclserve11150011222D 0 0.00000 0.000001056640 54 56 0 0 0 0 0 0 0 0 2 V2000 3.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 3.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 4.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 4.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 3.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 2.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5321 4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 4.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 2.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 4.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 5.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 5.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 4.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 3.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 5.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 5.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 2.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7082 3.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 28 31 1 0 0 0 0 2 5 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 2 11 1 17 -1 M END > 156913 > C[CH]1OC[CH]2O[CH](C)O[CH]([CH](COC(=O)C3=CC=C(C=C3)[N+]([O-])=O)OS(C)(=O)=O)[CH]2O1 > 80f309414502499f $$$$ 156914 ROtclserve11150011222D 0 0.00000 0.000001056648 67 71 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.2817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 3.2817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9962 3.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 -1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -2.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 -4.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -4.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -0.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 1.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 3.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 2.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 4.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 4.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 28 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 26 34 1 0 0 0 0 32 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 156914 > C[CH]1OC[CH]2O[CH](C)O[CH]([CH](O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)[CH]2O1 > 6bd6d11cb346d433 $$$$ 156915 ROtclserve11150011222D 0 0.00000 0.000001056672 38 41 0 0 0 0 0 0 0 0 1 V2000 4.7382 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.2564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 -0.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 0.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 -0.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 0.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -0.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 9 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 156915 > C1O[CH]1C2N(CCN2C3=CC=CC=C3)C4=CC=CC=C4 > 2d1455769e6386ac $$$$ 156916 ROtclserve11150011222D 0 0.00000 0.000001056680 42 42 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M CHG 4 11 1 13 -1 14 1 16 -1 M END > 156916 > CCOC(OCC)[CH](O)CNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O > c0fa4c82359b11ad $$$$ 156917 ROtclserve11150011222D 0 0.00000 0.000001056697 49 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1301 1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 2.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 2.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 -1.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 -2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2581 -1.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 0.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 0.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 156917 > 2484-81-3 > CO[CH]1O[CH]2CO[CH](O[CH]2[CH](NC(C)=O)[CH]1OC(C)=O)C3=CC=CC=C3 > 2197fa76d5ff8c66 $$$$ 156918 ROtclserve11150011222D 0 0.00000 0.000001056705 39 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 2 9 1 0 0 0 0 13 15 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 156918 > 14257-63-7 > CO[CH]1O[CH](COS(C)(=O)=O)[CH](O)[CH](O)[CH]1OS(C)(=O)=O > c55044aa0c1a32af $$$$ 156919 ROtclserve11150011222D 0 0.00000 0.000001056725 21 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 1.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 156919 > 61-81-4 > N[CH]1C[CH]1C2=CC=CC=C2 > 873972ce89383e7a $$$$ 156920 ROtclserve11150011222D 0 0.00000 0.00000115836 12145-90-3 15 24 0 0 0 0 0 0 0 0 3 V2000 4.5385 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 -1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -0.3809 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 3.6985 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 0.8480 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2.2799 2.1351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 1.1570 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.5219 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1819 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 3 6 2 11 -1 15 -1 M RAD 2 11 2 15 2 M END > 156920 > 12145-90-3 > Cl[Hg][C-]12C3=C4C5=C1[Fe++]23456789C%10=C6C7([Hg][Cl-])C8=C9%10 > f856a4f052b2bde2 $$$$ 156921 ROtclserve11150011222D 0 0.00000 0.000001056741 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 156921 > CC(N)=C(C(C)=O)C(=O)NC1CCCCC1 > f5f2bf9fcd2f7cb6 $$$$ 156922 ROtclserve11150011222D 0 0.00000 0.000001056748 41 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 156922 > CCOC(C)=C(C(C)=O)C(=O)NC1CCCCC1 > 9e4b0e075b09566f $$$$ 156923 ROtclserve11150011222D 0 0.00000 0.000001056760 25 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 156923 > 26682-94-0 > CCOC(=O)C(=C(C)N)C(C)=O > 1fddbdf9aa5504d3 $$$$ 156924 ROtclserve11150011222D 0 0.00000 0.000001056767 28 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 2 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 156924 > CN(C)C(=O)NC=C(C(C)=O)C(C)=O > 0343fc1386bfbf7b $$$$ 156925 ROtclserve11150011222D 0 0.00000 0.000001056768 22 22 0 0 0 0 0 0 0 0 1 V2000 5.9142 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 -0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -0.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 1.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 156925 > 57056-80-1 > CN(C)C(=O)C1CCC1 > b45065154c9b4f32 $$$$ 156926 ROtclserve11150011222D 0 0.00000 0.000001056774 62 64 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 2 0 0 0 0 7 21 1 0 0 0 0 6 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 156926 > 59573-55-6 > CC(=O)O[CH]1[CH](O)[CH](O)[CH](C[CH]1NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > 8cffd19986440368 $$$$ 156927 ROtclserve11150011222D 0 0.00000 0.000001056794 51 51 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 6 27 2 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 156927 > 34348-60-2 > CC(=O)N[CH]1C(O)[CH](NC(C)=O)[CH](OC(C)=O)C(OC(C)=O)[CH]1OC(C)=O > b47abe0cadd25ee7 $$$$ 156928 ROtclserve11150011222D 0 0.00000 0.000001056797 67 68 0 0 0 0 0 0 0 0 1 V2000 6.4641 3.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 -4.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 2 11 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 156928 > CC(=O)N[CH]1C(OS(=O)(=O)C2=CC=C(C)C=C2)[CH](NC(C)=O)[CH](OC(C)=O)C(OC(C)=O)[CH]1OC(C)=O > 7446b5772c3694de $$$$ 156929 ROtclserve11150011222D 0 0.00000 0.000001056803 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 8 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 156929 > 16656-63-6 > N[CH]1C(O)[CH](N)[CH](O)C(O)[CH]1O > 32e4813b8bff42c5 $$$$ 156930 ROtclserve11150011222D 0 0.00000 0.000001056807 38 40 0 0 0 0 0 0 0 0 1 V2000 3.6785 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -0.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 0.0034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5099 0.8973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5100 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -3.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 0.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5792 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 0.8973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0654 1.8034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0238 1.8034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5204 2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -2.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -3.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -1.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -2.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 1.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 1.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -4.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -4.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -3.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -2.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -2.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -1.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 -0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 1.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 1.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 2.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 2.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 3.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 3.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 14 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 156930 > 22144-55-4 > O[CH]1[CH](O)[CH](O)[CH]2OC3(CCCCC3)O[CH]2[CH]1O > 71f63b391065ca97 $$$$ 156931 ROtclserve11150011222D 0 0.00000 0.000001056811 76 78 0 0 0 0 0 0 0 0 1 V2000 5.0981 4.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3302 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3302 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5061 -0.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 0.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 13 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 2 11 1 0 0 0 0 15 16 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 156931 > 4307-26-0 > CC(=O)OC1[CH](OC(C)=O)[CH](OS(=O)(=O)C2=CC=C(C)C=C2)C(OC(C)=O)[CH](OS(=O)(=O)C3=CC=C(C)C=C3)[CH]1OC(C)=O > 77f2acd7d3c73621 $$$$ 156932 ROtclserve11150011222D 0 0.00000 0.000001056814 19 19 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156932 > 65938-75-2 > CC1=C(O)C=CC(=C1O)[N+]([O-])=O > 0f97c251143bd956 $$$$ 156933 ROtclserve11150011222D 0 0.00000 0.000001056815 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 156933 > COC1=C(OC)C(=C(NC(C)=O)C=C1)O > f0baf55af70a39d8 $$$$ 156934 ROtclserve11150011222D 0 0.00000 0.000001056819 22 22 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156934 > 38226-14-1 > COC1=C(C)C(=C(C=C1)[N+]([O-])=O)O > 98f555ccf0bc59b8 $$$$ 156935 ROtclserve11150011222D 0 0.00000 0.000001056820 19 19 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156935 > 89791-96-8 > CC1=CC(=C(O)C(=C1)O)[N+]([O-])=O > d77e902768f86d8b $$$$ 156936 ROtclserve11150011222D 0 0.00000 0.000001056821 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 156936 > 60512-83-6 > COC1=C(C)C(=C(NC(C)=O)C=C1)O > 08bed93cb5ae00f6 $$$$ 156937 ROtclserve11150011222D 0 0.00000 0.000001056823 25 25 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7741 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 156937 > COC1=C(OC)C(=CC=C1C)[N+]([O-])=O > f870c1ae7de122dd $$$$ 156938 ROtclserve11150011222D 0 0.00000 0.000001056826 25 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 8 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 156938 > 2037-48-1 > N[CH]1C[CH](N)[CH](O)[CH](O)[CH]1O > 4866f49054d4e562 $$$$ 156939 ROtclserve11150011222D 0 0.00000 0.000001056829 33 35 0 0 0 0 0 0 0 0 1 V2000 2.0690 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 1.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 -1.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 16 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 11 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 156939 > 26786-84-5 > COC(=O)C1=CC=C(O)C2=NC3=C(C=O)C(=CC(=C3N=C12)O)O > 33317945ee81e677 $$$$ 156940 ROtclserve11150011222D 0 0.00000 0.000001056833 45 47 0 0 0 0 0 0 0 0 1 V2000 7.2746 3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 0.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 0.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -1.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -1.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 3.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 2 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 156940 > 26887-80-9 > COC(=O)C1=CC=C(OC)C2=NC3=C(C=O)C(=C(C)C(=C3N=C12)OC)OC > 38013b6375619561 $$$$ 156941 ROtclserve11150011222D 0 0.00000 0.000001056837 42 44 0 0 0 0 0 0 0 0 1 V2000 7.2746 3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 3.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -1.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 0.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 0.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 156941 > 26786-86-7 > COC(=O)C1=CC=C(OC)C2=NC3=C(C=O)C(=CC(=C3N=C12)OC)OC > ee9466aac2aa4a58 $$$$ 156942 ROtclserve11150011222D 0 0.00000 0.000001056845 39 41 0 0 0 0 0 0 0 0 1 V2000 2.0690 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 1.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -1.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 3.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 11 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 156942 > COC(=O)C1=CC=C(OC)C2=NC3=C(C=O)C(=CC(=C3N=C12)OC)O > 9148ed337a61988a $$$$ 156943 ROtclserve11150011222D 0 0.00000 0.000001056849 34 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 2 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 156943 > 35042-21-8 > COC(=O)C1=C(N=C(C(=O)OC)C(=N1)C(=O)OC)C(=O)OC > 23499c821f214c30 $$$$ 156944 ROtclserve11150011222D 0 0.00000 0.000001056865 30 32 0 0 0 0 0 0 0 0 1 V2000 7.2746 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 156944 > 13860-45-2 > COC1=C2N=C3C=CC=CC3=NC2=C(OC)C=C1 > 8841b3702ad1239f $$$$ 156945 ROtclserve11150011222D 0 0.00000 0.000001056866 24 24 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 2 5 1 7 -1 M END > 156945 > COC1=CC(=C(C(=C1)N)[N+]([O-])=O)OC > d94d71a70b6eeee2 $$$$ 156946 ROtclserve11150011222D 0 0.00000 0.000001056871 44 46 0 0 0 0 0 0 0 0 1 V2000 7.2631 3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -2.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2559 4.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 3.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 -0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 6 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 156946 > 26786-89-0 > COCC1=C2N=C3C(=CC=C(C(O)=O)C3=NC2=C(OC)C=C1OC)OC > 43f629dca2fa7be5 $$$$ 156947 ROtclserve11150011222D 0 0.00000 0.000001056885 29 31 0 0 0 0 0 0 0 0 1 V2000 7.2746 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 2.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -2.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -2.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 156947 > 21043-02-7 > COC1=C2N=C3C=CC=CC3=NC2=C(C)C=C1 > d8fa49d24e84df75 $$$$ 156948 ROtclserve11150011222D 0 0.00000 0.000001056886 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 156948 > 19345-87-0 > COC1=C(C)C=C(Br)C(=C1)OC > 6c9a1616e2dd13ae $$$$ 156949 ROtclserve11150011222D 0 0.00000 0.000001056887 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 156949 > 3934-81-4 > COC1=C(O)C(=C(C=C1)C(O)=O)O > f9f2602c059d935e $$$$ 156950 ROtclserve11150011222D 0 0.00000 0.000001056888 19 19 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156950 > 13852-53-4 > CC1=CC=C(Cl)C(=C1N)[N+]([O-])=O > 3be3eb129b3b9fb3 $$$$ 156951 ROtclserve11150011222D 0 0.00000 0.000001056889 55 55 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 156951 > CCOC(=O)CC[CH](N(CC(=O)OCC)C(=O)C1=CC=CC=C1)C(=O)OCC > ca1ca94e9f70552b $$$$ 156952 ROtclserve11150011222D 0 0.00000 0.000001056895 38 39 0 0 0 0 0 0 0 0 1 V2000 5.0000 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5878 2.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5878 0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 1.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1554 1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6677 2.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6677 0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1554 0.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 156952 > CCOC(=O)CCN1CCCC2(C1)OCCO2 > f061a6f3d31df5ce $$$$ 156953 ROtclserve11150011222D 0 0.00000 0.000001056902 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4921 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.1307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9511 -0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.4081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5691 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -1.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 156953 > CCOC(=O)[CH]1C[CH](O)CN1 > a4cac02341ad2216 $$$$ 156954 ROtclserve11150011222D 0 0.00000 0.000001056927 15 16 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -0.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 8 11 2 0 0 0 0 4 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > 156954 > O=C1OC(=O)N2N=CC=C[CH]12 > b01f09e931434882 $$$$ 156955 ROtclserve11150011222D 0 0.00000 0.000001056929 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7891 2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 4.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 4.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 3.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 2.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 156955 > 91807-59-9 > CN1C(=O)C[CH](NC(=O)OCC2=CC=CC=C2)C1=O > acf44c0ad8603bec $$$$ 156956 ROtclserve11150011222D 0 0.00000 0.00000115872 3967-21-3 83 84 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 -1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 5.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 5.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3671 4.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 5.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 3.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5201 2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 3.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 23 25 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 30 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 M END > 156956 > 3967-21-3 > CC(C)(C)OC(=O)CCC(NC(=O)OCC1=CC=CC=C1)C(O)=O.C2CCC(CC2)NC3CCCCC3 > cff57c9a9ba51cd2 $$$$ 156957 ROtclserve11150011222D 0 0.00000 0.000001056943 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7195 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 -0.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -0.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 156957 > 80953-62-4 > OC(=O)[CH]1CCC(=O)N1C(=O)OCC2=CC=CC=C2 > 1e1dc3061f110654 $$$$ 156958 ROtclserve11150011222D 0 0.00000 0.000001056959 63 63 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 2 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 2 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 156958 > CCOC(=O)CC[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OCC1=CC=CC=C1)C(=O)OCC > 2b93a2e1322b0d97 $$$$ 156959 ROtclserve11150011222D 0 0.00000 0.000001056977 60 62 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 17 16 1 0 0 0 0 9 17 1 0 0 0 0 19 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 25 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 156959 > NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](NC(=O)C3=CC=CC=C3)[CH](O)[CH]1O > abd630cc2840be0b $$$$ 156960 ROtclserve11150011222D 0 0.00000 0.00000115876 999-99-9 37 48 0 0 0 0 0 0 0 0 3 V2000 6.7922 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -2.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -2.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 -1.7962 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.3721 -1.3347 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 5.9521 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7922 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -0.1058 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 4.7415 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -3.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1158 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 4.1158 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -3.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -4.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 1.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 2.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 3.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 1.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 2 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 19 20 1 0 0 0 0 14 21 1 0 0 0 0 28 29 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 2 5 2 11 2 M END > 156960 > 999-99-9 > BrC1=CC=C(C=C1)C(=O)[C-]23C4=C5C6=C2[Fe++]3456789%10C%11=C7[C-]8(C(=O)C%12=CC=C(Br)C=C%12)C9=C%10%11 > a9d4db84555e93f6 $$$$ 156961 ROtclserve11150011222D 0 0.00000 0.00000115877 999-99-9 25 35 0 0 0 0 0 0 0 0 3 V2000 6.7922 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 0.0678 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.3721 0.5292 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 5.9521 0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7922 0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 1.7581 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.0049 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2519 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 0.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 0.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 0.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -2.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -1.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 156961 > 999-99-9 > BrC1=CC=C(C[C-]23C4=C5C6=C2[Fe++]3456789%10[C-]%11C7=C8C9=C%10%11)C=C1 > f5f30dcdf2b8de83 $$$$ 156962 ROtclserve11150011222D 0 0.00000 0.00000115878 1277-68-5 26 36 0 0 0 0 0 0 0 0 3 V2000 6.2370 -0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 -0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.1020 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.8169 0.3595 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 5.3969 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 1.5884 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.4497 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 1.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 0.4173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -1.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -2.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 0.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 1.3979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 18 2 0 0 0 0 12 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 156962 > 1277-68-5 > OC(C1=CC=CC=C1)[C-]23C4=C5C6=C2[Fe++]3456789%10[C-]%11C7=C8C9=C%10%11 > 147a8bb26d6dea09 $$$$ 156963 ROtclserve11150011222D 0 0.00000 0.00000115879 999-99-9 31 40 0 0 0 0 0 0 0 0 3 V2000 7.9354 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5154 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 -0.3770 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 7.5154 0.0845 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.0954 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5154 1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 1.3134 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.1481 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -1.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 0.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 0.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -1.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 -1.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 0.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 0.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -2.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -1.3979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 156963 > 999-99-9 > CC(C)(O)CCC[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > facab2bf2f348955 $$$$ 156964 ROtclserve11150011222D 0 0.00000 0.00000115880 999-99-9 22 30 0 0 0 0 0 0 0 0 3 V2000 5.4857 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -0.9969 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.0657 -0.5354 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 4.6457 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 0.6935 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.6985 -0.6764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.3558 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0190 0.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -1.6236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4350 1.0025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.3115 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.1260 0.0514 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3973 -1.8196 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.2855 -0.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 1.9179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 13 21 1 0 0 0 0 18 22 1 0 0 0 0 M CHG 8 5 -1 6 2 11 -1 13 1 15 -1 18 1 19 -1 20 1 M RAD 2 5 2 11 2 M END > 156964 > 999-99-9 > [Na+].[O-]S(=O)(=[OH+])[C-]12C3=C4C5=C1[Fe++]23456789C%10=C6[C-]7(C8=C9%10)S([O-])(=O)=[OH+] > 54c531929b826449 $$$$ 156965 ROtclserve11150011222D 0 0.00000 0.00000115881 1291-72-1 22 31 0 0 0 0 0 0 0 0 3 V2000 7.1842 -0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 -0.2623 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.7642 0.1992 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 6.3441 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1842 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 1.4281 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.3969 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 1.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -1.9219 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3480 -1.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -0.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 0.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 0.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 M CHG 4 5 -1 6 2 11 -1 18 -1 M RAD 1 5 2 M END > 156965 > 1291-72-1 > [O-]C(=O)CCC(=O)[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > f9eaefe8769ca59f $$$$ 156966 ROtclserve11150011222D 0 0.00000 0.000001056983 78 78 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 4.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5632 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3363 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4893 3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4893 1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7163 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5632 1.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 17 23 2 0 0 0 0 2 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 28 34 2 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 2 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 M END > 156966 > COC(=O)[CH](CCC(=O)OC(C)(C)C)NC(=O)[CH](CCC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1 > ca185398ab6ebbb2 $$$$ 156967 ROtclserve11150011222D 0 0.00000 0.000001057001 35 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 156967 > OC(=O)CC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > e9eae9cda615f6e3 $$$$ 156968 ROtclserve11150011222D 0 0.00000 0.000001057026 27 26 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 156968 > 1709-65-5 > COC(=O)[CH](CCC(O)=O)NC(=O)C(F)(F)F > 619ff1be2e5053c7 $$$$ 156969 ROtclserve11150011222D 0 0.00000 0.00000115885 999-99-9 74 75 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 23 25 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 156969 > 999-99-9 > COC(=O)CCC(NC(=O)OCC1=CC=CC=C1)C(O)=O.C2CCC(CC2)NC3CCCCC3 > 3e20d2b89b69b43a $$$$ 156970 ROtclserve11150011222D 0 0.00000 0.000001057047 28 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 156970 > 16115-68-7 > CCOC(=O)C[CH](N)C(=O)OCC > df094b021dc43bc8 $$$$ 156971 ROtclserve11150011222D 0 0.00000 0.000001057061 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 156971 > 328-13-2 > FC(F)(F)C(=O)N[CH]1CCC(=O)OC1=O > 538bf175f585a196 $$$$ 156972 ROtclserve11150011222D 0 0.00000 0.000001057086 41 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 156972 > CCOC(=O)CC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > fa59a6335537bf19 $$$$ 156973 ROtclserve11150011222D 0 0.00000 0.000001057099 19 18 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 156973 > CCOC(=O)[CH](C)N > 60a67e2189e82bce $$$$ 156974 ROtclserve11150011222D 0 0.00000 0.000001057108 39 38 0 0 0 0 0 0 0 0 1 V2000 3.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 16 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 156974 > COC(=O)[CH](CCC(=O)OC(C)(C)C)NC(=O)C(F)(F)F > 10ad02999ca59812 $$$$ 156975 ROtclserve11150011222D 0 0.00000 0.00000115891 5672-82-2 74 75 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1042 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4842 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 33 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 156975 > 5672-82-2 > COC(=O)C(CCC(O)=O)NC(=O)OCC1=CC=CC=C1.C2CCC(CC2)NC3CCCCC3 > f63abde369ef305a $$$$ 156976 ROtclserve11150011222D 0 0.00000 0.000001057127 50 50 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 4.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 5.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 156976 > CC(C)(C)OC(=O)CC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)NN > a10d05e1ca02fdb3 $$$$ 156977 ROtclserve11150011222D 0 0.00000 0.000001057150 25 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 156977 > 1119-33-1 > CCOC(=O)CC[CH](N)C(O)=O > d7450dd40eae022e $$$$ 156978 ROtclserve11150011222D 0 0.00000 0.000001057168 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 156978 > 91280-19-2 > C[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > 7980429a186b41f3 $$$$ 156979 ROtclserve11150011222D 0 0.00000 0.00000115895 51812-71-6 28 37 0 0 0 0 0 0 0 0 3 V2000 8.8826 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4626 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -0.0925 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 8.4626 0.3690 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 8.0426 0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8826 0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4626 2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 1.5978 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.0954 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8993 1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -2.0916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0464 -0.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -0.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 0.2762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -1.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 0.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 -0.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 4 5 -1 6 2 11 -1 20 -1 M RAD 1 5 2 M END > 156979 > 51812-71-6 > [O-]C(=O)CCCCC(=O)[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > 00890bf6b0dba1be $$$$ 156980 ROtclserve11150011222D 0 0.00000 0.000001057180 27 28 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156980 > 50553-65-6 > COC1=C2N=C(O)C=C(C)C2=C(C=C1)[N+]([O-])=O > 4f93da93b1532490 $$$$ 156981 ROtclserve11150011222D 0 0.00000 0.000001057181 24 26 0 0 0 0 0 0 0 0 1 V2000 4.6641 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 2.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 12 13 3 0 0 0 0 10 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 14 16 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 156981 > CC1=CC(=O)N2COC3=CC(=CC1=C23)C#N > 74332300e659138f $$$$ 156982 ROtclserve11150011222D 0 0.00000 0.000001057183 30 30 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 156982 > COC1=C(NC(=O)CC(C)=O)C=CC=C1[N+]([O-])=O > b7e43364063f53bb $$$$ 156983 ROtclserve11150011222D 0 0.00000 0.000001057208 25 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.9799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -0.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 0.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 2.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 156983 > CC1=CC(=O)N2COC3=C2C1=CC=C3N > aa8e308c8c439805 $$$$ 156984 ROtclserve11150011222D 0 0.00000 0.000001057209 23 23 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M CHG 4 5 1 7 -1 15 1 17 -1 M END > 156984 > 85365-92-0 > COC1=C(C=C(C=C1[N+]([O-])=O)C(O)=O)[N+]([O-])=O > 70bfa772ed375603 $$$$ 156985 ROtclserve11150011222D 0 0.00000 0.000001057214 40 42 0 0 0 0 0 0 0 0 1 V2000 6.3962 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 4 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 156985 > 63791-97-9 > COC1=C2N(C)C(=O)C=C(C)C2=CC3=C1N(C)C(=O)C=C3C > cdfb46b25ad1a200 $$$$ 156986 ROtclserve11150011222D 0 0.00000 0.000001057215 25 27 0 0 0 0 0 0 0 0 2 V2000 6.3962 -2.2874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7874 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6641 -2.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 2.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 2.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 2.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 1.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -0.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -1.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -1.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 6 8 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 156986 > CC1=CC(=O)N2COC3=C2C1=C(C=C3)[N+]([O-])=O > 70a3c90139b0cbf3 $$$$ 156987 ROtclserve11150011222D 0 0.00000 0.000001057216 45 48 0 0 0 0 0 0 0 0 1 V2000 7.2067 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -0.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0473 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9015 -2.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8784 -3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 -4.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -4.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1468 -3.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1699 -2.5483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 -2.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8551 -1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9653 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4103 -4.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2622 -4.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 -3.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9867 -4.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2551 -4.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3488 -2.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 -0.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 6 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 156987 > CC1=CC(=NC2=C(OCOC3=C4N=C(O)C=C(C)C4=CC=C3)C=CC=C12)O > fe1086a6580c395c $$$$ 156988 ROtclserve11150011222D 0 0.00000 0.000001057223 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2327 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 156988 > 50553-66-7 > COC1=C2N=C(O)C=C(C)C2=CC(=C1)[N+]([O-])=O > ff025b96fe6b060b $$$$ 156989 ROtclserve11150011222D 0 0.00000 0.000001057224 46 48 0 0 0 0 0 0 0 0 1 V2000 7.2554 2.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1387 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -0.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -0.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8360 3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 3.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 0.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -2.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 0.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 0.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 0.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -3.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -4.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -3.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -3.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -4.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -3.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1521 3.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3693 4.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5198 4.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 3.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3665 3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 14 18 1 0 0 0 0 18 21 2 0 0 0 0 8 21 1 0 0 0 0 19 22 1 0 0 0 0 9 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 156989 > CCOC(=O)C=CN1C(=O)C=C(C)C2=C1C=C3N(C)C(=O)C=C(C)C3=C2 > f214bbe7a681f685 $$$$ 156990 ROtclserve11150011222D 0 0.00000 0.000001057234 40 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 -1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 -2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 4 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 156990 > COC1=C2N(C)C(=O)C=C(C)C2=CC(=C1)NC(=O)CC(C)=O > 4098c889af7694e5 $$$$ 156991 ROtclserve11150011222D 0 0.00000 0.000001057252 28 29 0 0 0 0 0 0 0 0 1 V2000 4.6144 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -2.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -0.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 -0.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 4.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 3.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 156991 > CC1=CC(=O)N(C=CC(O)=O)C2=C1C=CC=C2 > d0c3052462ddceca $$$$ 156992 ROtclserve11150011222D 0 0.00000 0.000001057254 40 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 -1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 -2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 4 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 156992 > 50553-76-9 > COC1=C2N(C)C(=O)C=C(C)C2=CC=C1NC(=O)CC(C)=O > 523ad89c8bc834ae $$$$ 156993 ROtclserve11150011222D 0 0.00000 0.000001057265 36 36 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 156993 > 13733-33-0 > CC(=O)CC(=O)NC1=CC=CC(=C1)NC(=O)CC(C)=O > e65e241cf747ba99 $$$$ 156994 ROtclserve11150011222D 0 0.00000 0.000001057287 25 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5223 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -3.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 -2.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 156994 > COC1=C2N=C(O)C=C(CBr)C2=CC=C1 > e4037854f9078360 $$$$ 156995 ROtclserve11150011222D 0 0.00000 0.000001057290 25 27 0 0 0 0 0 0 0 0 2 V2000 4.6641 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0201 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -2.0201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3209 1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 2.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 2 0 0 0 0 15 17 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 156995 > CC1=CC(=O)N2COC3=CC(=CC1=C23)[N+]([O-])=O > eef6ee631d571f3b $$$$ 156996 ROtclserve11150011222D 0 0.00000 0.000001057291 30 31 0 0 0 0 0 0 0 0 2 V2000 5.4641 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1541 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 0.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 0.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 156996 > 50553-72-5 > COC1=NC2=C(OC)C(=CC=C2C(=C1)C)[N+]([O-])=O > f95488cc8eec3fcc $$$$ 156997 ROtclserve11150011222D 0 0.00000 0.000001057292 40 40 0 0 0 0 0 0 0 0 1 V2000 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 2 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 156997 > 50553-59-8 > COC1=C(NC(=O)CC(C)=O)C=CC=C1NC(=O)CC(C)=O > 1c7af8f93db04835 $$$$ 156998 ROtclserve11150011222D 0 0.00000 0.000001057307 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5913 -2.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 -3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -3.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 -0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -0.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 3.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 4.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 3.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 -4.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -4.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4880 -3.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -3.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 156998 > 30408-32-3 > CCOC(=O)C=CN1C(=O)C=C(C)C2=C1C=CC=C2 > d6bfbed2d95197dd $$$$ 156999 ROtclserve11150011222D 0 0.00000 0.000001057315 23 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 156999 > NC1=CC(=C2C=CC=NC2=C1O)[S](O)=O > 6cc0d8aa263dfe51 $$$$ 157000 ROtclserve11150011222D 0 0.00000 0.000001057320 21 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 157000 > CC1=C2C=CC=C(Br)C2=NC(=C1)O > 3074634867f4d1a6 $$$$ 157001 ROtclserve11150011222D 0 0.00000 0.000001057321 24 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157001 > 50553-68-9 > CC1=CC(=NC2=C(O)C=CC(=C12)[N+]([O-])=O)O > 93e76e3c4071578c $$$$ 157002 ROtclserve11150011222D 0 0.00000 0.000001057323 35 38 0 0 0 0 0 0 0 0 1 V2000 4.6641 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1387 2.3097 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -2.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.4019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 2.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -2.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -2.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 2.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 1.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -2.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -2.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 6 11 1 0 0 0 0 11 14 2 0 0 0 0 1 14 1 0 0 0 0 12 15 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 20 22 2 0 0 0 0 15 16 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 157002 > CN1C(=O)C=C(CBr)C2=CC3=C4N(COC4=C12)C(=O)C=C3C > 03b110753eb47226 $$$$ 157003 ROtclserve11150011222D 0 0.00000 0.000001057328 30 32 0 0 0 0 0 0 0 0 1 V2000 4.6497 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -2.5536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 2.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 0.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 1.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 0.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7181 -1.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5676 -1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3505 -0.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7203 0.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8119 2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 157003 > CC1=CC(=NC2=C1C=CC3=NC(=CC(=C23)C)O)O > cca146c3aa481cdf $$$$ 157004 ROtclserve11150011222D 0 0.00000 0.000001057329 41 44 0 0 0 0 0 0 0 0 1 V2000 4.6641 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -3.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1387 1.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2554 3.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -2.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -2.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 1.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -3.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -3.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -0.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3035 2.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5207 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 3.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 1.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 0.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -3.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -3.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 6 11 1 0 0 0 0 11 14 2 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 16 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 23 25 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 157004 > 35982-88-8 > CN1C(=O)C=C(COC(C)=O)C2=CC3=C4N(COC4=C12)C(=O)C=C3C > 9ea5265af6c72604 $$$$ 157005 ROtclserve11150011222D 0 0.00000 0.000001057343 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 157005 > 6931-16-4 > COC1=NC2=C(C=CC=C2)C=C1 > d96a25015333734e $$$$ 157006 ROtclserve11150011222D 0 0.00000 0.000001057345 24 25 0 0 0 0 0 0 0 0 2 V2000 6.3465 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2327 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2641 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 16 24 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157006 > CC1=C2C=C(C=C(O)C2=NC(=C1)O)[N+]([O-])=O > 9f471470c76d41b2 $$$$ 157007 ROtclserve11150011222D 0 0.00000 0.000001057346 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 -2.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 -0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 10 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 4 7 1 9 -1 12 1 14 -1 M END > 157007 > COC1=NC2=C(OC)C(=CC(=C2C(=C1)C)[N+]([O-])=O)[N+]([O-])=O > 09b20188d0f720c2 $$$$ 157008 ROtclserve11150011222D 0 0.00000 0.000001057347 31 34 0 0 0 0 0 0 0 0 1 V2000 4.6641 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -0.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -2.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 10 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 157008 > 30198-05-1 > CC1=CC=NC2=C3OCN4C(=O)C=C(C)C(=C34)C=C12 > 6c14058f5d3c7254 $$$$ 157009 ROtclserve11150011222D 0 0.00000 0.000001057348 28 29 0 0 0 0 0 0 0 0 1 V2000 7.2067 -2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -2.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 -2.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 157009 > COC1=NC2=C(OC)C=CC=C2C(=C1)C > dfc2b182b3ef2afd $$$$ 157010 ROtclserve11150011222D 0 0.00000 0.000001057350 37 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -0.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 2 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 157010 > COC1=C2N=C(O)C=C(C)C2=CC(=C1)NC(=O)CC(C)=O > c40a9f1ec93ea4ab $$$$ 157011 ROtclserve11150011222D 0 0.00000 0.000001057370 41 43 0 0 0 0 0 0 0 0 1 V2000 6.3962 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.2674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8641 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2785 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 -1.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7490 -1.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4052 -1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 -0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 4 18 1 0 0 0 0 19 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 157011 > COC1=C2N(C)C(=O)C[CH](C)C2=CC3=C1NC(=O)C[CH]3C > bc021f6ea94c5c4d $$$$ 157012 ROtclserve11150011222D 0 0.00000 0.000001057386 31 32 0 0 0 0 0 0 0 0 1 V2000 6.3232 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -3.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -3.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 -2.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 -1.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 157012 > CC(=O)CC(=O)N1C(=O)C=C(C)C2=C1C=CC=C2 > 6ae81ddda24fe41b $$$$ 157013 ROtclserve11150011222D 0 0.00000 0.000001057400 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 157013 > 21861-21-2 > CC1=C(O)C=CC(=C1O)C(=O)CCl > c28b69d662d775de $$$$ 157014 ROtclserve11150011222D 0 0.00000 0.000001057408 27 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 12 15 1 0 0 0 0 3 15 1 0 0 0 0 5 11 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 157014 > COC1=C(N)C(=C2COCOC2=C1C)Br > eefd94d6a0c4fea8 $$$$ 157015 ROtclserve11150011222D 0 0.00000 0.000001057412 39 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 14 20 1 0 0 0 0 9 10 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 157015 > CCOC(=O)[CH](C)C(=O)CC1=CC(=C(C)C=C1Br)OC > a3476b9b39266ff0 $$$$ 157016 ROtclserve11150011222D 0 0.00000 0.000001057426 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 9 10 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 157016 > 75097-32-4 > COC1=C(C)C=C(Br)C(=C1)CC(O)=O > 9ea0300d3a8151dc $$$$ 157017 ROtclserve11150011222D 0 0.00000 0.000001057451 26 27 0 0 0 0 0 0 0 0 1 V2000 6.4103 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.1224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9939 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 0.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 157017 > COC1=C(C)C2=C(C=C1)C(=O)[CH](C)O2 > b06ababeaf7e2e98 $$$$ 157018 ROtclserve11150011222D 0 0.00000 0.000001057453 27 29 0 0 0 0 0 0 0 0 1 V2000 2.8718 -3.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 2.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 3.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 2.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 3.0363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 1.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -3.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -3.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -3.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 3.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 1.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 8 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 157018 > CC(=O)OC1=COC2=C(Cl)C=CC3=CC=CC1=C23 > 4d86d0ec00f0c6dd $$$$ 157019 ROtclserve11150011222D 0 0.00000 0.000001057457 20 21 0 0 0 0 0 0 0 0 1 V2000 6.4103 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 157019 > 21861-22-3 > CC1=C(O)C=CC2=C1OCC2=O > fde6164f350ce56a $$$$ 157020 ROtclserve11150011222D 0 0.00000 0.000001057458 33 34 0 0 0 0 0 0 0 0 1 V2000 5.5443 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.5823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9369 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6414 -1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 1.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 1.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5329 -0.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 1.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 1.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -2.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 157020 > COC1=CC2=C(O[C](C)(CC(O)=O)C2)C=C1C > a9bf2909741188a5 $$$$ 157021 ROtclserve11150011222D 0 0.00000 0.000001057480 25 27 0 0 0 0 0 0 0 0 1 V2000 2.9176 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 157021 > 4707-36-2 > O=C1CCOC2=CC=C3C=CC=CC3=C12 > 5ecf392b62c60c16 $$$$ 157022 ROtclserve11150011222D 0 0.00000 0.000001057482 43 43 0 0 0 0 0 0 0 0 1 V2000 2.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 1.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 1.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 2.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 157022 > CCOC(=O)C(C)(C(=O)OCC)C1=C(Br)C=C(C)C(=C1)OC > 34491b2b70c85761 $$$$ 157023 ROtclserve11150011222D 0 0.00000 0.000001057497 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 157023 > 61809-40-3 > COC1=CC(=C(Br)C=C1C)C(O)=O > d390d81e55acd21a $$$$ 157024 ROtclserve11150011222D 0 0.00000 0.000001057499 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 157024 > COC1=C(C)C(=C(C=C1Br)C(=O)C(C)C)O > 91c6ddef1b9cdf9a $$$$ 157025 ROtclserve11150011222D 0 0.00000 0.000001057508 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 157025 > COC1=C(C)C(=C2C(=O)C=C(C)C(=O)C2=C1)OC > a5b53ab482bec4d3 $$$$ 157026 ROtclserve11150011222D 0 0.00000 0.000001057512 27 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 11 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 157026 > COC1=C(N)C=C2COCOC2=C1C > 4f4c073c9d7b7673 $$$$ 157027 ROtclserve11150011222D 0 0.00000 0.000001057514 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 157027 > COC1=C(C)C(=C(C=C1)C(=O)[CH](C)[CH](O)C(O)=O)O > 1478c5dde2d2a195 $$$$ 157028 ROtclserve11150011222D 0 0.00000 0.00000115944 999-99-9 58 60 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0844 3.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5844 2.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3210 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7669 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1857 0.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5440 -0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8192 -1.6475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6579 -2.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0421 -2.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3991 -3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4004 -3.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5629 0.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3176 0.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3333 -0.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5357 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2331 -1.2802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7971 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2073 1.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7115 1.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0993 0.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8817 -0.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0964 0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1135 -1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 -1.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 -0.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2367 -2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9394 -1.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7044 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4896 -2.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3666 -3.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0114 -3.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8016 -3.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4974 -3.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 9 11 1 0 0 0 0 23 25 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 157028 > 999-99-9 > OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O.O=C2C3CCCCC2C(CC3)N4CCCC4 > 555baf2dfaf56bc3 $$$$ 157029 ROtclserve11150011222D 0 0.00000 0.000001057542 18 17 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 157029 > 407-23-8 > C[CH](NC(=O)C(F)(F)F)C(O)=O > 080ae3665d6d571f $$$$ 157030 ROtclserve11150011222D 0 0.00000 0.000001057562 27 27 0 0 0 0 0 0 0 0 1 V2000 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 157030 > 55469-64-2 > CN(C)N=NC1=CC=C(C=C1)S(N)(=O)=O > fe11d58da2fc163c $$$$ 157031 ROtclserve11150011222D 0 0.00000 0.000001057576 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 157031 > 1933-50-2 > CN(C)N=NC1=CC=C(NC(C)=O)C=C1 > d4d99eea4f527962 $$$$ 157032 ROtclserve11150011222D 0 0.00000 0.000001057578 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 157032 > 52416-18-9 > CN(C)N=NC1=CC=C(C=C1)C(C)=O > e6caada5aa02a385 $$$$ 157033 ROtclserve11150011222D 0 0.00000 0.000001057582 25 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 157033 > 59708-16-6 > CN(C)N=NC1=CC=C(C=C1)C(F)(F)F > d2192d1eb838e200 $$$$ 157034 ROtclserve11150011222D 0 0.00000 0.000001057588 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 3 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 157034 > 23456-95-3 > CN(C)N=NC1=CC=C(C=C1)C#N > 2d45b6afdda0087c $$$$ 157035 ROtclserve11150011222D 0 0.00000 0.000001057591 38 40 0 0 0 0 0 0 0 0 1 V2000 7.0158 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 1.4670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5296 2.1362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5785 1.8271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3706 0.8490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3817 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 0.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 1.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 2.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 2.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 0.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -0.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 0.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -1.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 -1.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3828 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 0.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 -2.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -2.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 157035 > CC1=CCC[C]2(C)O[CH]2[CH]3OC(=O)C(=C)[CH]3CC1 > 58b64bfa9f4b1703 $$$$ 157036 ROtclserve11150011222D 0 0.00000 0.000001057616 42 45 0 0 0 0 0 0 0 0 1 V2000 6.0723 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 -0.7663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2565 0.2055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3905 0.7055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3905 1.7055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2565 2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 -0.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 1.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 2.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -2.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -1.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -3.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4864 -3.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 -2.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -2.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -2.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 -1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 -1.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 0.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 2.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 2.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 2.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 2.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 1.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > 157036 > CCC[CH]1[CH]2[CH]([CH](CC)CC3=C2C(=O)OC3=O)C4=C1C(=O)OC4=O > 22e6d4c32b9b08df $$$$ 157037 ROtclserve11150011222D 0 0.00000 0.00000115953 35470-61-2 51 54 0 0 0 0 0 0 0 0 1 V2000 5.6126 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3149 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6049 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6699 2.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3274 2.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 0.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 0.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 0.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -2.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 0.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7874 0.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 -2.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7715 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 -1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0157 -1.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -2.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -3.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 -3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -3.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 -3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 -2.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2175 1.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9208 2.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5072 3.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 2.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 14 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 8 13 1 0 0 0 0 10 17 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 157037 > 35470-61-2 > CC1(C)C(O)C(=O)CC2(C)C1CCC34CC(C)(C=C3)C(=O)CC24 > 0be064280b250fee $$$$ 157038 ROtclserve11150011222D 0 0.00000 0.00000115954 71386-83-9 53 56 0 0 0 0 0 0 0 0 2 V2000 6.4781 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3828 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 -0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1804 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2726 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9053 1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 0.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9029 1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4703 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5354 2.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1929 2.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -1.4094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -0.4094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0981 0.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 0.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 0.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4780 -2.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 0.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 0.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 0.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -2.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8526 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 -1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8811 -1.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -2.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -3.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 -3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -3.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 -3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 -2.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0829 1.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7863 2.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3727 3.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 2.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 14 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 8 13 1 0 0 0 0 10 17 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 20 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 157038 > 71386-83-9 > CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)CC(=O)C1O[N+]([O-])=O > 7990eb0e1082ccc8 $$$$ 157039 ROtclserve11150011222D 0 0.00000 0.00000115955 999-99-9 72 76 0 0 0 0 0 0 0 0 1 V2000 9.0778 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0751 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9826 0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0723 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8511 -0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8286 1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9769 -1.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1396 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 -0.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7801 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5051 2.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1973 -1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 0.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5027 2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0701 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1351 3.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7927 3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 -1.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 1.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 0.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6978 0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0795 1.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4578 0.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 0.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 -1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5514 0.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 0.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4768 1.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2526 1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 -2.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3803 -2.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4524 1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2409 0.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0933 -1.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4809 -0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2367 -0.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -2.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3420 -3.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1869 -2.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -2.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9620 -3.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -2.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1992 -1.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6827 1.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3860 2.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9725 3.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1993 3.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4659 -1.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 -1.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 0.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -1.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 1.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1955 -0.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -1.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 2.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 0.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 8 12 1 0 0 0 0 10 17 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 29 31 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 20 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 M END > 157039 > 999-99-9 > CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)CC(=O)C1OC5OC(CO)C(O)C(O)C5O > a86316c3e470316a $$$$ 157040 ROtclserve11150011222D 0 0.00000 0.00000115956 50719-31-8 49 52 0 0 0 0 0 0 0 0 1 V2000 5.6096 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6041 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 -0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3119 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 0.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0345 1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 2.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 2.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 0.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 0.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 0.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -2.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 0.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 0.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 -2.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7727 0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7685 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0127 -1.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 -2.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 -3.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 -3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 -3.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 -3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -2.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -0.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2145 1.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9178 2.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5042 3.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 2.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 14 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 8 13 1 0 0 0 0 10 17 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 157040 > 50719-31-8 > CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C=C(O)C1=O > 1f79ab50fe8606ce $$$$ 157041 ROtclserve11150011222D 0 0.00000 0.000001057633 36 37 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M CHG 1 2 1 M END > 157041 > 19220-97-4 > CN(C)C1=CC=C(C=C1)N=CC2=CC=[N+](C)C=C2 > 765adfe98cdad9d8 $$$$ 157042 ROtclserve11150011222D 0 0.00000 0.000001057635 40 41 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M CHG 1 17 1 M END > 157042 > CCOC1=C(OC)C=C(C=CC2=CC=[N+](C)C=C2)C=C1 > d259c28e00cb20f8 $$$$ 157052 ROtclserve11150011222D 0 0.00000 0.000001057641 25 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 157052 > NC(=O)C1=NC=C(N=C1O)C2=CC=C(Cl)C=C2 > 1fef66eb27a88303 $$$$ 157053 ROtclserve11150011222D 0 0.00000 0.000001057643 18 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 2.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 157053 > ClC1=NC(=C(NC2=NC=NN2)N=C1Cl)Cl > 1c39ecfc8a3b7348 $$$$ 157055 ROtclserve11150011222D 0 0.00000 0.000001057645 19 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.6920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.3944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 0.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 2.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 157055 > ClC1=NC(=C(NC2=NNC=C2)N=C1Cl)Cl > e4a7aeafd30154bd $$$$ 157056 ROtclserve11150011222D 0 0.00000 0.000001057647 25 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 157056 > 67602-10-2 > NC(=O)C1=NC=C(N=C1O)C2=CC=CC=C2 > 9ca55aadad55b670 $$$$ 157057 ROtclserve11150011222D 0 0.00000 0.000001057649 26 28 0 0 0 0 0 0 0 0 1 V2000 5.3959 -2.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3959 -1.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -0.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -0.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 2.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 17 18 2 0 0 0 0 5 16 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 157057 > CC1=NN2C(=C1)C3=CC=CC=C3N=C2C(F)(F)F > 80a854ff57b27858 $$$$ 157058 ROtclserve11150011222D 0 0.00000 0.000001057654 12 13 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 157058 > ClC1=NC2=C(N=NN2)N=C1Cl > 30183d36bef8b806 $$$$ 157059 ROtclserve11150011222D 0 0.00000 0.000001057655 31 32 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 157059 > COC=C1CC2=C(C=C(OC)C(=C2)OC)C1=O > 81f7ced43907a5a1 $$$$ 157060 ROtclserve11150011222D 0 0.00000 0.000001057656 48 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 5 26 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 157060 > 35822-13-0 > CO[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1[Hg]OC(C)=O > 9703aebe11a0cd5b $$$$ 157061 ROtclserve11150011222D 0 0.00000 0.000001057658 57 58 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -0.6177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 -0.3087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4074 -0.8965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2164 -0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9074 0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3196 1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 3.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 1.4514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8572 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 4.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0720 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 1.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -1.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 -1.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -3.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -4.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1394 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 3.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 2.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 2.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 2.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7473 0.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3588 4.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 5.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 5.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0072 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6886 1.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1368 2.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -4.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -3.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 20 22 2 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 26 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 157061 > CCS[CH]1[CH](OC(C)=O)[CH](O[CH]1N2C=C(C)C(=O)NC2=O)[CH](COC(C)=O)OC(C)=O > 22fe9b7311c3dbd1 $$$$ 157062 ROtclserve11150011222D 0 0.00000 0.000001057660 42 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 1.2020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 1.2002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0849 0.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0365 0.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 1.6976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0877 2.0082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7803 2.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 2.2840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7611 1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 2.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 3.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -0.5603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -3.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -1.8650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -2.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 2.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 1.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 2.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 1.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 2.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 3.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 2.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 1.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 2.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 3.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -3.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 157062 > 59837-20-6 > CCS[CH]1[CH](O)[CH](O[CH]1N2C=NC3=C2N=CN=C3N)[CH](O)CO > 2bd3addf23604069 $$$$ 157063 ROtclserve11150011222D 0 0.00000 0.000001057661 42 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 1.2020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 1.2002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0849 0.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0365 0.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 1.6976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0877 2.0082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7803 2.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 2.2840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7611 1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 2.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 3.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -0.5603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -3.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -1.8650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -2.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 2.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 1.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 2.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 1.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 2.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 3.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 2.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 1.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 2.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 3.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -3.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 157063 > 59837-21-7 > CCS[CH]1[CH](O)[CH](O[CH]1N2C=NC3=C2N=CN=C3N)[CH](O)CO > 2bd3addf23604069 $$$$ 157064 ROtclserve11150011222D 0 0.00000 0.000001057662 51 52 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 0.2436 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 0.5526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2127 -0.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0217 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 1.5036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7127 1.5036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1249 2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 2.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 3.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 2.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8773 2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2950 2.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 2.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4760 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 4.0352 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 -2.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0787 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0787 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -0.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -1.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 -0.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 0.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 0.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 0.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 -0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 2.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 3.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 4.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 4.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 2.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 3.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6649 2.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 3.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 2.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 -3.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4817 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -2.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 7 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 23 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 157064 > 59837-37-5 > CCS[CH]1[CH](OC(C)=O)[CH](O[CH]1N2C=C(C)C(=O)NC2=O)[CH](CI)OC(C)=O > ced9ee9fd1f19f0a $$$$ 157065 ROtclserve11150011222D 0 0.00000 0.000001057672 57 58 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -0.6177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 -0.3087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4074 -0.8965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2164 -0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9074 0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3196 1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 1.4514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8572 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 3.1739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 4.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0720 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 1.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -1.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 -1.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -3.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -4.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1394 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 3.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 2.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 2.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 2.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7473 0.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3588 4.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 5.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 5.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0072 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6886 1.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1368 2.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -4.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -3.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 20 22 2 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 26 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 157065 > 59837-38-6 > CCS[CH]1[CH](OC(C)=O)[CH](O[CH]1N2C=C(C)C(=O)NC2=O)[CH](CSC(C)=O)OC(C)=O > 2a9b3b466be02c29 $$$$ 157066 ROtclserve11150011222D 0 0.00000 0.000001057678 58 60 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.4792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9962 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9926 -0.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 2.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -2.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1242 -1.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 0.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 1.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 14 18 2 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 157066 > CO[CH]1O[CH]2CO[CH](O[CH]2[CH](OC(=S)N(C)C)[CH]1OC(=S)N(C)C)C3=CC=CC=C3 > 42eaa3e0f5ecb1a3 $$$$ 157067 ROtclserve11150011222D 0 0.00000 0.000001057695 57 59 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.2852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -3.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -1.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -1.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0187 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3598 -5.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -5.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 5 32 2 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 157067 > CO[CH]1O[CH](CN2C=C(N=N2)C3=CC=CC=C3)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O > d86f4cf48591ecf2 $$$$ 157068 ROtclserve11150011222D 0 0.00000 0.000001057705 52 55 0 0 0 0 0 0 0 0 1 V2000 7.4566 3.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 3.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 3.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 2.6933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9672 1.8273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5605 0.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5659 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9453 2.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 2.7978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8035 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 2.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 3.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -1.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4573 -0.8463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1482 0.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -2.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -3.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 -3.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 -2.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 3.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 4.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 4.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 3.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 1.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 0.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 0.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 2.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 2.8604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1092 3.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 3.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 1.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 1.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 4.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 2.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 4.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 5.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 4.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -1.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -2.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -4.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -5.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0512 -4.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0512 -2.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 157068 > CC1(C)OC[CH](O1)[CH]2OC(C)(C)O[CH]2[CH](O)C3=CN(N=N3)C4=CC=CC=C4 > faa2be13553d5dc3 $$$$ 157069 ROtclserve11150011222D 0 0.00000 0.000001057724 69 70 0 0 0 0 0 0 0 0 1 V2000 3.9639 1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.2558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9674 -0.2823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2781 0.6682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2681 0.5273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8852 1.3142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5121 2.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3732 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 3.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 3.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 4.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4822 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4922 1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8752 1.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1192 2.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0042 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6312 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 -0.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 3.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5308 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8415 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -1.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -1.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 2.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 2.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 1.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 0.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 1.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 0.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 -0.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 1.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8819 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2677 1.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 2.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9858 1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8611 4.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7558 5.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 5.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3949 1.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0960 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5696 2.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -1.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2354 -2.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5794 -1.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 3.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 3.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 2.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 -2.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -3.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1202 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 7 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 6 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 5 28 1 0 0 0 0 27 29 2 0 0 0 0 4 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 2 0 0 0 0 30 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 35 67 1 0 0 0 0 37 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 157069 > 39039-51-5 > CCS[CH]([CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O)N1C=NC2=C1N=CN=C2S > dc344fb7519a5695 $$$$ 157070 ROtclserve11150011222D 0 0.00000 0.000001057725 44 45 0 0 0 0 0 0 0 0 1 V2000 3.9639 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.8678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.1235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9674 0.3297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6353 -0.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.4370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2566 1.4864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2781 1.2802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8994 3.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 0.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 3.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 1.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 2.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 0.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -0.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 -0.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 3.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 2.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 2.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 0.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 1.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 2.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 157070 > 39039-52-6 > CCS[CH]([CH](O)[CH](O)[CH](O)[CH](O)CO)N1C=NC2=C1N=CN=C2S > 7595f53477576827 $$$$ 157072 ROtclserve11150011222D 0 0.00000 0.000001057728 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 157072 > ON(O)NC(=N)NN=CC1=CC(=C(Cl)C=C1)Cl > ed814f97ae15700d $$$$ 157073 ROtclserve11150011222D 0 0.00000 0.000001057744 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 9 12 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 157073 > 41467-91-8 > ON(O)NC(=N)NN=CC1=CC=C(Br)C=C1 > 3bdbf1a34f724cd2 $$$$ 157074 ROtclserve11150011222D 0 0.00000 0.000001057760 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 157074 > 41467-92-9 > ON(O)NC(=N)NN=CC1=CC=C(F)C=C1 > 3f7683a45b2c70e4 $$$$ 157075 ROtclserve11150011222D 0 0.00000 0.000001057772 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 157075 > COC1=C(OC)C=C(C=C1)C=NNC(=N)NN(O)O > b788419fa76d37e7 $$$$ 157076 ROtclserve11150011222D 0 0.00000 0.000001057794 38 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 11 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 157076 > 41467-96-3 > COC1=C(OC)C(=CC(=C1)C=NNC(=N)NN(O)O)OC > 56c8e8fd532ee3bd $$$$ 157077 ROtclserve11150011222D 0 0.00000 0.00000115982 41627-46-7 26 35 0 0 0 0 0 0 0 0 3 V2000 9.6339 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8935 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7938 0.2375 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 9.2138 0.6990 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 8.7938 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8935 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 1.9279 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.8466 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 -0.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 0.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -1.4221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -0.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.7810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -1.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7251 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -1.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -0.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 157077 > 41627-46-7 > ON(O)NC(=N)NN=C[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > c80dd4837d8812b0 $$$$ 157078 ROtclserve11150011222D 0 0.00000 0.000001057811 43 45 0 0 0 0 0 0 0 0 1 V2000 6.2781 1.7553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 -3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -4.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 3.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 4.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 2.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -3.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -2.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -3.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -4.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -4.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 3.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 4.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 2.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 157078 > 41548-95-2 > ON(O)NC(=N)NN=CC1=CN(CC2=CC=CC=C2)C3=C1C=CC=C3 > 5c5f66b8f0974e57 $$$$ 157079 ROtclserve11150011222D 0 0.00000 0.00000115984 999-99-9 65 72 0 0 0 0 0 0 0 0 3 V2000 4.6501 3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 6.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 6.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 0.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -1.4114 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.4879 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 -4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9987 -4.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7966 -5.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5511 -6.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4967 -6.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1638 -4.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 -5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -5.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 -5.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -4.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 -3.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 -2.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 -2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -2.3312 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8414 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.5149 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.9967 -1.6071 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.6207 -0.6321 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1870 3.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 4.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 4.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 5.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 6.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 7.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 2.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 2.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 1.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 1.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -1.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 -3.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5834 -4.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 -6.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6984 -6.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 -5.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2951 -5.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -6.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 -6.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -4.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -5.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 -4.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -2.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -3.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 2 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 34 2 0 0 0 0 16 35 1 0 0 0 0 31 36 2 0 0 0 0 14 37 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 13 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 M CHG 5 16 1 33 1 35 2 36 1 37 1 M RAD 1 35 2 M END > 157079 > 999-99-9 > COC1=CC=C2C(=C1)CCC3C4=C[OH+][Cu++]5([OH+]C=C6C7CCC8=CC(=CC=C8C7=CC6=[O+]5)OC)[O+]=C4C=C23 > 8f8f73946369b0cd $$$$ 157080 ROtclserve11150011222D 0 0.00000 0.00000115985 999-99-9 71 78 0 0 0 0 0 0 0 0 3 V2000 4.6501 6.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 6.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 0.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4967 -6.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5511 -6.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7966 -5.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9987 -4.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 -4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1638 -4.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 -5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -5.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 -5.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -4.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 -3.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 -2.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 -2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.5149 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.9967 -1.6071 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.6207 -0.6321 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.4866 -4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 0.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -2.3312 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.9274 -1.4114 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.4879 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 5.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 6.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 7.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 4.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 3.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 4.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 2.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 2.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 1.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6984 -6.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 -5.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2951 -5.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5834 -4.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 -3.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 -6.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -6.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 -6.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -4.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -5.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -3.8617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -4.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -5.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 1.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 0.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -3.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -2.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -1.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 29 32 2 0 0 0 0 14 33 2 0 0 0 0 26 34 1 0 0 0 0 11 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 15 39 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 22 23 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 13 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 28 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 5 31 2 32 1 33 1 37 1 38 1 M RAD 1 31 2 M END > 157080 > 999-99-9 > COC1=CC2=C(C=C1)C3=CC4=[O+][Cu++]5([OH+]C=C4C3(C)CC2)[OH+]C=C6C(=[O+]5)C=C7C8=CC=C(OC)C=C8CCC67C > 9d79fc950aaeca8b $$$$ 157081 ROtclserve11150011222D 0 0.00000 0.00000115986 999-99-9 53 58 0 0 0 0 0 0 0 0 3 V2000 5.6790 -3.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 0.5806 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.5347 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.4467 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 2.0347 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 1.4467 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.5347 1.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 2.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3825 2.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7524 0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0242 3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3606 2.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7220 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2412 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -4.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -5.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 -5.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -3.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 -2.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -0.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -2.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 -2.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -0.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -1.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 0.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 3.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 5.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 4.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 0.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6357 3.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 3.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 2.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -0.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6332 0.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 1.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8491 1.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 15 17 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 28 29 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M CHG 2 12 1 16 1 M RAD 1 14 2 M END > 157081 > 999-99-9 > COC1=CC2=C(C=C1)C3=[O+][Cu]4(OC=C5CC6=C(C=CC(=C6)OC)C(=[O+]4)C5)OC=C3CC2 > 30173e4e7ce2ba62 $$$$ 157082 ROtclserve11150011222D 0 0.00000 0.000001057827 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 12 21 2 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 157082 > 26049-98-9 > ClCC(=O)[CH](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 1e47695a79c23395 $$$$ 157083 ROtclserve11150011222D 0 0.00000 0.000001057852 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 12 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 157083 > 19317-09-0 > BrCC(=O)[CH](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 467c1024313c5db7 $$$$ 157084 ROtclserve11150011222D 0 0.00000 0.000001057877 27 28 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 4 18 2 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M CHG 2 8 1 12 -1 M END > 157084 > [O-][N+](=O)C1=CC(=CC=C1)SNC2=CC(=CC=C2)Cl > 814bef793ae09012 $$$$ 157085 ROtclserve11150011222D 0 0.00000 0.000001057881 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 157085 > 14933-92-7 > CC1=CC=C(SNC2=CC=CC=C2)C=C1 > bb272a21cd675215 $$$$ 157086 ROtclserve11150011222D 0 0.00000 0.000001057882 21 22 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 3.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 1.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 2.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M CHG 2 2 1 13 -1 M END > 157086 > [O-][N+](=O)C1=CC=CC(=C1)SN2CC2 > f818b372da3540b1 $$$$ 157087 ROtclserve11150011222D 0 0.00000 0.000001057887 17 17 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157087 > 5147-64-8 > NSC1=CC=C(C=C1)[N+]([O-])=O > 0f948dead92b0198 $$$$ 157088 ROtclserve11150011222D 0 0.00000 0.000001057888 17 18 0 0 0 0 0 0 0 0 1 V2000 6.7619 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4387 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 157088 > 2801-21-0 > NSC1=NC2=CC=CC=C2S1 > 1994f84bf8b644a9 $$$$ 157089 ROtclserve11150011222D 0 0.00000 0.000001057890 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 2 1 17 -1 M END > 157089 > 4837-33-6 > [O-][N+](=O)C1=C(SNC2=CC=CC=C2)C=CC=C1 > f1af6748b4b26623 $$$$ 157090 ROtclserve11150011222D 0 0.00000 0.000001057893 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 157090 > 27332-20-3 > NC1=C(C=CC=C1)S(=O)(=O)NC2=CC=CC=C2 > 0d72043e5e5de38f $$$$ 157091 ROtclserve11150011222D 0 0.00000 0.000001057905 28 29 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 1 17 2 0 0 0 0 2 18 1 0 0 0 0 4 8 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 2 1 18 -1 M END > 157091 > 40576-73-6 > [O-][N+](=O)C1=CC=CC(=C1)SN=CC2=CC=CC=C2 > 97f606064c737fed $$$$ 157092 ROtclserve11150011222D 0 0.00000 0.000001057907 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 157092 > 38206-14-3 > CC(C)=NSC1=CC=CC=C1 > 2905d9b610b37c6f $$$$ 157093 ROtclserve11150011222D 0 0.00000 0.000001057908 31 32 0 0 0 0 0 0 0 0 2 V2000 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 1 20 2 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 4 2 1 12 1 14 -1 21 -1 M END > 157093 > 19552-05-7 > [O-][N+](=O)C1=CC=CC(=C1)NSNC2=CC(=CC=C2)[N+]([O-])=O > 66911b3cafadcd33 $$$$ 157094 ROtclserve11150011222D 0 0.00000 0.000001057919 31 32 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 157094 > 24033-98-5 > COC1=CC(=C(SC2=C(N)C=CC=C2)C=C1)[N+]([O-])=O > 2372e18ab33e4fbd $$$$ 157095 ROtclserve11150011222D 0 0.00000 0.000001057926 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 2 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 157095 > 2221-51-4 > COC1=C(OC2=C(C=O)C=C(OC)C(=C2)OC)C=C(C=O)C=C1 > 6701831524070de0 $$$$ 157096 ROtclserve11150011222D 0 0.00000 0.000001057940 31 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 157096 > 41467-95-2 > ON(O)NC(=N)NN=CC1=CC=C2C=CC=CC2=N1 > 737ef1ec2d597a5d $$$$ 157097 ROtclserve11150011222D 0 0.00000 0.00000116002 41627-45-6 29 38 0 0 0 0 0 0 0 0 3 V2000 9.6339 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8935 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7938 0.2375 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 9.2138 0.6990 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 8.7938 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8935 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 1.9279 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.8466 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 -0.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 0.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -1.4221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -0.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.7810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -1.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 2.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0426 1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -1.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -0.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 157097 > 41627-45-6 > CC(=NNC(=N)NN(O)O)[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > 3290c5fe83035c29 $$$$ 157098 ROtclserve11150011222D 0 0.00000 0.000001057958 24 24 0 0 0 0 0 0 0 0 1 V2000 4.8198 -0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 157098 > 41230-59-5 > CCOC(=O)C(=O)NC1=CC(=NO1)C > eecd30a54d09a6ed $$$$ 157099 ROtclserve11150011222D 0 0.00000 0.000001057974 26 26 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.0240 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7431 -1.3548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5352 -0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 4 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157099 > 41230-60-8 > CCOC(=O)C(=O)NC1=C(C(=NO1)C)[N+]([O-])=O > fd13fad0a39967d9 $$$$ 157100 ROtclserve11150011222D 0 0.00000 0.000001057984 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 157100 > 39204-49-4 > NCC1=CN=CC=N1 > 74a7083c4fb23c2c $$$$ 157101 ROtclserve11150011222D 0 0.00000 0.000001057990 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 157101 > 61072-53-5 > NC(=N)NN=CC1=CC=C(C=C1)C2=CC=CC=C2 > b5ef27bc5fa08275 $$$$ 157102 ROtclserve11150011222D 0 0.00000 0.000001057992 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 157102 > 41467-99-6 > S=C(NN=CC1=CC=C(C=C1)C2=CC=CC=C2)NC3=CC=CC=C3 > bb8a3541723f86c1 $$$$ 157103 ROtclserve11150011222D 0 0.00000 0.000001057993 41 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 157103 > 41568-94-9 > O=C(NN=CC1=CC=C(C=C1)C2=CC=CC=C2)NC3=CC=CC=C3 > f1e0bf410b0c8c27 $$$$ 157104 ROtclserve11150011222D 0 0.00000 0.000001057994 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 157104 > 41467-98-5 > CN(C)N=CC1=CC=C(C=C1)C2=CC=CC=C2 > 03af3b1c25a23985 $$$$ 157105 ROtclserve11150011222D 0 0.00000 0.000001057995 19 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 157105 > 51677-99-7 > C[As](C)SC1=NC=CC=N1 > 4b5da7a36411e421 $$$$ 157106 ROtclserve11150011222D 0 0.00000 0.000001058000 52 52 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 13 19 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 5 27 2 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 157106 > 50793-59-4 > C[As](C)S[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O > d966610bddb1000e $$$$ 157107 ROtclserve11150011222D 0 0.00000 0.000001058001 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 6 11 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 157107 > COC1=CC=C(NC(=O)COC2=C(Br)C=CC=C2)C=C1 > 7c5653203219d2f1 $$$$ 157108 ROtclserve11150011222D 0 0.00000 0.00000116013 51866-00-3 56 60 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 0.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.1142 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1302 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8902 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 3.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2322 -1.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0822 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8982 2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2141 4.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2238 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0989 -2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6659 3.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 4.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1635 -3.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9041 -3.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3986 -4.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4722 -4.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7716 1.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 1.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0021 2.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 2.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 0.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 3.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 -1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4235 1.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6130 -1.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6857 -3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8336 4.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1152 5.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3481 -5.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 17 20 1 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 34 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 25 51 1 0 0 0 0 28 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M CHG 2 7 -1 13 1 M END > 157108 > 51866-00-3 > CCC1=[N+]2C=CC3=C(C=C4OCOC4=C3)C2=CC5=C1C=C6OCOC6=C5.CC(C(O)=O)S([O-])(=O)=O > 8a071e65fee243df $$$$ 157109 ROtclserve11150011222D 0 0.00000 0.000001058024 58 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 27 28 1 0 0 0 0 15 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 157109 > COC1=C(OC)C=C(C[CH](CO)[CH](CO)CC2=CC(=C(OC)C=C2)OC)C=C1 > 14d8bf49ca49c0a2 $$$$ 157110 ROtclserve11150011222D 0 0.00000 0.000001058035 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 157110 > 54022-58-1 > COC1=CC=C(C=C1OC)[CH](CC(=O)C2=CC3=C(OCO3)C=C2)C#N > a54567e8c35a39f5 $$$$ 157111 ROtclserve11150011222D 0 0.00000 0.000001058060 44 46 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 8 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 157111 > 41303-68-8 > COC1=CC=C(C=C1OC)[CH](CC(=O)C2=CC3=C(OCO3)C=C2)C(O)=O > 6b45c2f291977711 $$$$ 157112 ROtclserve11150011222D 0 0.00000 0.000001058062 52 55 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 -2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6754 -3.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8171 -2.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8326 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9743 -1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 -1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9435 -3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0853 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0545 -4.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9281 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0065 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 0.6334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8507 -3.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0906 -2.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2473 -2.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3742 -1.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6605 -1.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5436 -2.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 -4.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5128 -4.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3561 -5.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5516 0.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 1.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 12 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 157112 > COC1=CC2=CC=C(CC3=NC=CC4=C3C=C(OC)C(=C4)OC)C=C2C=C1OC > 86eaa1171b35f2be $$$$ 157113 ROtclserve11150011222D 0 0.00000 0.00000116018 51865-98-6 72 74 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.3171 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9282 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1522 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9443 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1441 -1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7042 1.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8102 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0462 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8962 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7123 2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8063 4.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0379 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9129 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5802 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9775 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7847 -3.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4443 2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9813 -4.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7962 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1173 -4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 3.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 3.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 3.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 0.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3717 3.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 -1.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 1.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4271 -1.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4997 -3.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2463 5.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4003 5.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6305 4.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1322 2.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9800 2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7564 3.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1763 -4.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8034 -4.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4162 -4.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8052 -4.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5815 -5.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4293 -5.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 19 22 1 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 31 34 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 18 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 27 59 1 0 0 0 0 30 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M CHG 2 7 -1 15 1 M END > 157113 > 51865-98-6 > CCCC1=[N+]2C=CC3=C(C=C(OC)C(=C3)OC)C2=CC4=C1C=C(OC)C(=C4)OC.CCC(C(O)=O)S([O-])(=O)=O > e668590274854fb9 $$$$ 157114 ROtclserve11150011222D 0 0.00000 0.000001058111 39 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 1.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 157114 > 51116-22-4 > COC1=CC=C(C=C1OC)C(=O)C=CC2=CC3=C(OCO3)C=C2 > d66fd7d0e1c001cb $$$$ 157115 ROtclserve11150011222D 0 0.00000 0.000001058121 45 46 0 0 0 0 0 0 0 0 1 V2000 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 157115 > CCOC(=O)[CH]1[CH]([CH](C(=O)CC1=O)C(=O)OCC)C2=CC=C(O)C=C2 > 314c21f3c2494d2d $$$$ 157116 ROtclserve11150011222D 0 0.00000 0.000001058132 25 25 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 157116 > 4432-31-9 > OS(=O)(=O)CCN1CCOCC1 > 07adcbeb91af088d $$$$ 157117 ROtclserve11150011222D 0 0.00000 0.000001058157 36 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 11 14 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 157117 > 5625-37-6 > OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O > 53754849e4896086 $$$$ 157136 ROtclserve11150011222D 0 0.00000 0.000001058166 44 46 0 0 0 0 0 0 0 0 1 V2000 4.6783 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 0.4351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 0.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 0.9324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 1.2431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 2.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 3.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 2.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 1.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 4.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 4.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 1.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 157136 > 37108-36-4 > CN(C)C1=C2N=CN([CH]3O[CH](CO)[CH](CC(N)=O)[CH]3O)C2=NC=N1 > 5dd54a6c95b3e012 $$$$ 157137 ROtclserve11150011222D 0 0.00000 0.000001058191 54 56 0 0 0 0 0 0 0 0 1 V2000 4.6783 -1.0593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.1088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 0.7013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 0.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.1986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 1.5093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 3.6220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 3.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.7850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6651 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 2.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 0.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 0.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 2.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 4.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 3.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 3.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 3.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 4.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 4.7797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 2.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 0.8633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1104 0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0411 1.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 157137 > 37108-19-3 > CN(C)C(=O)C[CH]1[CH](O)[CH](O[CH]1[CH](O)CO)N2C=NC3=C(N=CN=C23)N(C)C > a3553d01e7618d8e $$$$ 157138 ROtclserve11150011222D 0 0.00000 0.000001058201 40 43 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.2622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 1.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.8803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 1.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4712 1.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 2.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 3.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 3.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -0.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 2.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4269 2.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 157138 > 37108-35-3 > CN(C)C1=C2N=CN([CH]3O[CH](CO)[CH]4CC(=O)O[CH]34)C2=NC=N1 > bcf5badf15e8d99d $$$$ 157139 ROtclserve11150011222D 0 0.00000 0.000001058224 34 36 0 0 0 0 0 0 0 0 1 V2000 3.1245 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 2.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 1.2193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0091 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -2.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 -0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 0.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -0.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -1.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -0.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 1.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 0.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 2.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 2.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 -3.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -3.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3631 -2.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -1.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -1.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 0.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 3 12 1 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 10 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 157139 > 34045-84-6 > COC1=CC2=C(C(=C1)O)C(=O)C=C3O[C](C)(O)C(=C23)C > 8364df9c2cb6335e $$$$ 157140 ROtclserve11150011222D 0 0.00000 0.000001058229 43 46 0 0 0 0 0 0 0 0 1 V2000 6.8266 2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5002 1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9585 0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 1.8351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4170 2.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4396 2.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.1920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8641 -0.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.3634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6641 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 2.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3684 2.0413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0331 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 3.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8009 2.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9440 1.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -1.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 1.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 -1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -2.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -2.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 3 12 1 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 18 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 10 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 157140 > 34350-36-2 > C[CH]1O[CH](C)C2=C(O)C3=C(C=C2C1=O)C4=C(C)[C](C)(O)OC4=CC3=O > 0cd3e988191b438d $$$$ 157141 ROtclserve11150011222D 0 0.00000 0.00000116028 2960-45-4 54 57 0 0 0 0 0 0 0 0 1 V2000 6.4689 -0.4809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 0.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4200 -0.7899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3825 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 0.5701 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1915 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 -0.4003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1051 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4006 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 1.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2096 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 2.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -0.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 -1.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8017 -0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1267 -1.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9854 1.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -3.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -3.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6066 -0.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4654 1.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -0.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 2.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 1.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -4.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7760 0.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -0.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 1.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 4.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 24 28 2 0 0 0 0 26 29 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 157141 > 2960-45-4 > NP(NP(=N)(C1=CC=CC=C1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 83fb0d0bffcedf1a $$$$ 157142 ROtclserve11150011222D 0 0.00000 0.000001058243 45 46 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.5342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5305 -0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 -0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 -1.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3909 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9021 -1.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1323 -0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2863 -0.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3259 -1.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1229 -1.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0419 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2721 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4260 1.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6562 1.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2550 0.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 157142 > 52824-11-0 > CCN(CC)CCNC1=CC(=O)C2=C(C(=CC(=N2)C)C)C1=O > 81ea52de4142f1bd $$$$ 157143 ROtclserve11150011222D 0 0.00000 0.000001058259 23 24 0 0 0 0 0 0 0 0 1 V2000 5.4805 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 157143 > 52824-08-5 > CC1=NC2=C(C(=C1)C)C(=O)C=CC2=O > ab5c76ab7f7eec0d $$$$ 157144 ROtclserve11150011222D 0 0.00000 0.000001058260 53 55 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7455 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0058 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6058 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -2.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0535 2.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2837 3.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4376 3.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6678 3.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2666 2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 1.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 0.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5982 -0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9137 0.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1439 1.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2978 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3375 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1345 0.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2697 -0.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -1.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 -2.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 10 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 157144 > 53467-17-7 > CCN(CC)CC1=CC(=CC=C1O)NC2=CC(=O)C3=C(C(=CC(=N3)C)C)C2=O > b5a29f5d357b9f8a $$$$ 157145 ROtclserve11150011222D 0 0.00000 0.000001058278 25 27 0 0 0 0 0 0 0 0 1 V2000 3.5000 2.4527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5866 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 0.5862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0003 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -1.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -1.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 1.0862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3803 0.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 -3.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -2.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 -2.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -3.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -0.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 -0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 0.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 1.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 1.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 157145 > 38334-85-9 > ClC1(Cl)[CH]2CCC3(C[CH]12)OCCO3 > 7f5541fd092c1c42 $$$$ 157146 ROtclserve11150011222D 0 0.00000 0.000001058284 35 37 0 0 0 0 0 0 0 0 1 V2000 4.4487 -2.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8590 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8590 -0.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.3391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2213 1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 0.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 1.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -0.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -0.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -2.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 -2.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 -1.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 2.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 1.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -1.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -1.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 157146 > OC(=O)[CH]1CCCN1C(=O)CC2=CC3=C(OCO3)C=C2 > c7055ace72c6fdff $$$$ 157147 ROtclserve11150011222D 0 0.00000 0.000001058288 31 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 3.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 -2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 0.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 1.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 3.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 3.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 -3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -2.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -2.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -3.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 157147 > 38847-96-0 > O=C1CC2=C(C=C3CCCN13)C=C4OCOC4=C2 > 90731209c844f8c8 $$$$ 157148 ROtclserve11150011222D 0 0.00000 0.000001058290 26 28 0 0 0 0 0 0 0 0 1 V2000 7.4351 0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 0.3088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6808 0.8952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8717 0.3074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1814 -0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7632 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.8952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 2.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 1.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8951 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 1.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 0.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -1.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -1.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1939 -0.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -2.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 1.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 0.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 157148 > 3736-77-4 > OC[CH]1O[CH]2[CH](OC3=NC(=O)C=CN23)[CH]1O > 9dd5ce4f9a18df00 $$$$ 157180 ROtclserve11150011222D 0 0.00000 0.000001058313 37 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -2.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 21 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 157180 > 39008-67-8 > CC(C)OC(=O)OC1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC=C1 > f7582702d939e030 $$$$ 157213 ROtclserve11150011222D 0 0.00000 0.000001058325 43 46 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 -3.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7933 -2.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7371 -2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7371 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7933 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7862 -3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2729 -2.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2729 -0.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7862 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 17 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 157213 > CC1=C(OC2=CC=C(C=C2)S(N)(=O)=O)C3=C(C=C1)C(=O)C4=CC=CC=C4C3=O > d6fea810c304489a $$$$ 157236 ROtclserve11150011222D 0 0.00000 0.000001058334 21 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 157236 > OC1=C(NC(=O)C(Cl)=CCl)C=CC=C1 > 10b5df29872f5e6a $$$$ 157267 ROtclserve11150011222D 0 0.00000 0.000001058338 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 157267 > CC[CH](CO)NC(=O)C=CC1=CC=C(Cl)C=C1 > 8d094bda86e0048f $$$$ 157268 ROtclserve11150011222D 0 0.00000 0.000001058359 47 50 0 0 0 0 0 0 0 0 1 V2000 2.7679 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 0.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 157268 > COC(=O)[CH]1CN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 748c23aa80cdeafc $$$$ 157269 ROtclserve11150011222D 0 0.00000 0.000001058372 33 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 157269 > CC[CH](CO)NC(=O)C=CC1=C(Cl)C=CC=C1 > 3b375ba7a4ae98c2 $$$$ 157270 ROtclserve11150011222D 0 0.00000 0.000001058383 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 157270 > 56672-24-3 > O[CH]1CCCCC1=CC=CC2=CC=CC=C2 > 5a21c4743c1e764e $$$$ 157271 ROtclserve11150011222D 0 0.00000 0.000001058394 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 157271 > 56672-24-3 > O[CH]1CCCCC1=CC=CC2=CC=CC=C2 > 5a21c4743c1e764e $$$$ 157272 ROtclserve11150011222D 0 0.00000 0.000001058405 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 157272 > 41338-70-9 > ON=C1CCCCC1=CC2=CC=CC=C2 > 84451119f0b46309 $$$$ 157273 ROtclserve11150011222D 0 0.00000 0.000001058406 30 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 157273 > 41338-72-1 > ON=C1CCCCC1=CC2=C(Cl)C=CC=C2 > 034dd29cb7a40ab2 $$$$ 157274 ROtclserve11150011222D 0 0.00000 0.000001058409 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 157274 > 41338-59-4 > C1CC[C]2(CC3=CC=CC=C3)N[CH]2C1 > e52562c519b741ff $$$$ 157275 ROtclserve11150011222D 0 0.00000 0.000001058434 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 157275 > 41338-61-8 > ClC1=CC=C(C[C]23CCCC[CH]2N3)C=C1 > 68db1a3448b55b10 $$$$ 157276 ROtclserve11150011222D 0 0.00000 0.000001058458 38 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 157276 > 53710-42-2 > CCCCCC[CH](O)C=CC1=CC=C(Cl)C=C1 > 273d5704bba78543 $$$$ 157277 ROtclserve11150011222D 0 0.00000 0.000001058459 32 32 0 0 0 0 0 0 0 0 1 V2000 5.9954 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 4.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -4.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 157277 > 52649-02-2 > CCOC(=O)C1=C(C)C(=C(C)N1)C=CC(O)=O > 73d310e42a790551 $$$$ 157278 ROtclserve11150011222D 0 0.00000 0.000001058471 34 34 0 0 0 0 0 0 0 0 1 V2000 5.9954 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 4.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -4.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 157278 > 37789-64-3 > CCOC(=O)C1=C(C)C(=C(C)N1)CCC(O)=O > fdf3585bd0e25c91 $$$$ 157279 ROtclserve11150011222D 0 0.00000 0.000001058485 36 36 0 0 0 0 0 0 0 0 1 V2000 5.8144 3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 1.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 2.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 3.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4344 4.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 5.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 4.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -3.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -3.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -4.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -5.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -4.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -0.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 0.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 0.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 157279 > 21898-53-3 > CCOC(=O)C(=O)C1=C(C)NC(=C1C)C(=O)OCC > 66ecd39ecd43c015 $$$$ 157280 ROtclserve11150011222D 0 0.00000 0.000001058497 37 37 0 0 0 0 0 0 0 0 1 V2000 3.4863 1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0145 2.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 2.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4173 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2363 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 -1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 1.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 3.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -0.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -1.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 -1.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 -3.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 -4.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 -3.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 -3.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8480 -2.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 157280 > CCOC(=O)C1=C(C)C(=C(N1)C(O)=O)CCC(=O)OC > bbaf658189e183b4 $$$$ 157281 ROtclserve11150011222D 0 0.00000 0.000001058511 40 40 0 0 0 0 0 0 0 0 1 V2000 4.0823 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 4.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 2.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 4.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 4.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -3.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -4.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -4.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -5.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -4.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 0.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 0.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 3.7789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 2.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 2 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 157281 > CCOC(=O)C1=C(C)C(=C(C)N1)C(=NNC(N)=O)C(=O)OC > a923b690e238cd64 $$$$ 157282 ROtclserve11150011222D 0 0.00000 0.000001058535 36 36 0 0 0 0 0 0 0 0 1 V2000 4.9483 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 3.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 4.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 3.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 1.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 3.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 3.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 1.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -0.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -3.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -3.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -2.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 -2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 157282 > 63040-83-5 > CC(=O)C1=C(C)NC(=C1C)C(=O)OC(C)(C)C > e47b32a09cdf239f $$$$ 157283 ROtclserve11150011222D 0 0.00000 0.000001058540 37 37 0 0 0 0 0 0 0 0 1 V2000 5.9954 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 4.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -4.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -4.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -4.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 157283 > 2386-37-0 > CCOC(=O)C1=C(C)C(=C(C)N1)CCC(=O)OC > ba5a31aa7f67f451 $$$$ 157284 ROtclserve11150011222D 0 0.00000 0.000001058544 37 37 0 0 0 0 0 0 0 0 1 V2000 4.2294 0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -1.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -1.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -0.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -0.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6362 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2376 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4778 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3438 -3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4810 -2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 157284 > 40515-75-1 > CCOC(=O)CCC1=C(NC(=C1)C)C(=O)OCC > 8d5e48a72402184c $$$$ 157285 ROtclserve11150011222D 0 0.00000 0.000001058552 39 39 0 0 0 0 0 0 0 0 1 V2000 6.1596 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 0.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -1.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -1.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 3.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -2.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -2.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -0.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -0.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -2.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -1.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2413 -0.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4601 -0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 157285 > CCOC(=O)CCC1=CNC(=C1C(=O)C(=O)OCC)C > 48572b805ba8fbbb $$$$ 157286 ROtclserve11150011222D 0 0.00000 0.000001058564 39 39 0 0 0 0 0 0 0 0 1 V2000 7.4222 1.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4562 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -2.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -1.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7962 -0.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8121 -0.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.2563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 -3.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 -2.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1614 -2.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1155 -1.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 -3.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -3.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 -2.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 3.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 3.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 2.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 3.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 157286 > CCOC(=O)CC1=C(NC(=C1C(C)=O)C)C(=O)OCC > 9989b4247f4c1767 $$$$ 157287 ROtclserve11150011222D 0 0.00000 0.000001058587 40 40 0 0 0 0 0 0 0 0 1 V2000 7.9280 -1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9928 -2.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 -1.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8632 -0.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -1.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -4.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 4.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 157287 > CCOC(=O)C1=C(C)C(=C(COC(C)=O)N1)CCC(O)=O > 398bd89d54c00890 $$$$ 157288 ROtclserve11150011222D 0 0.00000 0.000001058612 40 40 0 0 0 0 0 0 0 0 1 V2000 4.2294 1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 2.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 2.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5727 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 -1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 3.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 -0.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -1.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3054 -1.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 -3.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -4.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3201 -3.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 -3.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5911 -2.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 157288 > CCOC(=O)CCC1=C(NC(=C1C)C(=O)OCC)C(O)=O > 7fb2dd1d8d88ef3e $$$$ 157289 ROtclserve11150011222D 0 0.00000 0.000001058613 40 40 0 0 0 0 0 0 0 0 1 V2000 6.1974 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 -0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 -0.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 0.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 0.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -2.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 -3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -1.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 -3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 -3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1055 2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3324 3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4855 3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3189 2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 157289 > 40515-74-0 > CCOC(=O)CCC1=C(NC(=C1C(O)=O)C)C(=O)OCC > 9e5fe3ced92951c2 $$$$ 157290 ROtclserve11150011222D 0 0.00000 0.000001058619 40 40 0 0 0 0 0 0 0 0 1 V2000 5.9954 4.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 4.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 3.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 1.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 4.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 5.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 5.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 4.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -1.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -5.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -5.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -4.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -3.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -4.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 1.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -0.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 157290 > 54278-10-3 > CCOC(=O)CCC1=C(C)NC(=C1C)C(=O)OCC > 509e3b3ad383da6a $$$$ 157291 ROtclserve11150011222D 0 0.00000 0.000001058637 40 40 0 0 0 0 0 0 0 0 1 V2000 4.9483 4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -0.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 4.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 3.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 3.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 3.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 3.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 1.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -2.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -3.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -4.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -4.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -3.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -0.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 0.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 1.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 157291 > CCOC(=O)C1=C(C)C(=C(C)N1)C(=O)OC(C)(C)C > 985245db6aad5d0f $$$$ 157292 ROtclserve11150011222D 0 0.00000 0.000001058651 43 43 0 0 0 0 0 0 0 0 1 V2000 5.1294 4.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 2.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 2.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -4.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 4.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 5.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 4.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 3.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 3.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 4.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 4.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 3.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 3.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 1.4574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -2.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -4.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -5.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -5.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 0.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -1.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 157292 > 60024-89-7 > COC(=O)CCC1=C(C)NC(=C1C)C(=O)OC(C)(C)C > 08092af5d784dd09 $$$$ 157293 ROtclserve11150011222D 0 0.00000 0.000001058656 45 45 0 0 0 0 0 0 0 0 1 V2000 4.2294 1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -0.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2106 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 3.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 1.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2413 0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4601 1.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 -4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 -4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 -2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9337 3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1606 4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3137 4.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 157293 > CCOC(=O)CCC1=C(NC(=C1C(=O)C(=O)OC)C)C(=O)OCC > 01b8a61679f66a7b $$$$ 157294 ROtclserve11150011222D 0 0.00000 0.000001058668 46 46 0 0 0 0 0 0 0 0 1 V2000 4.2294 1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2106 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2051 -2.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 1.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4778 -1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3438 -1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4810 -0.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 0.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9337 3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1606 4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3137 4.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 4.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 3.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 -4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 -4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 -0.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -1.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 157294 > CCOC(=O)CCC1=C(NC(=C1CC(=O)OC)C)C(=O)OCC > 1ec582d38699c474 $$$$ 157295 ROtclserve11150011222D 0 0.00000 0.000001058691 46 46 0 0 0 0 0 0 0 0 1 V2000 7.9280 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -0.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 1.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 4.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 4.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 3.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9928 -1.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 -1.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8632 -0.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -1.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -5.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -5.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -4.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -3.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -4.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 1.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 4.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 5.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 5.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 4.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 2 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > 157295 > CCOC(=O)CCC1=C(COC(C)=O)NC(=C1C)C(=O)OCC > 09f92fa4b2dc49dd $$$$ 157296 ROtclserve11150011222D 0 0.00000 0.000001058703 49 49 0 0 0 0 0 0 0 0 1 V2000 3.7634 -0.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 4.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7062 4.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7062 3.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 3.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6492 1.2132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -4.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 -2.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -0.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -1.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 -0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 4.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 5.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2622 5.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 4.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 4.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2389 1.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 -0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 -0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 2.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 0.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 -3.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 -4.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -5.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 -5.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -3.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -1.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -1.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 157296 > 75534-67-7 > CCOC(=O)C(CC1=C(C)NC(=C1C)C(=O)OCC)C(=O)OCC > b3628ec06be3b9c1 $$$$ 157297 ROtclserve11150011222D 0 0.00000 0.000001058716 45 46 0 0 0 0 0 0 0 0 1 V2000 10.3948 2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 1.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8556 2.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9800 2.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3606 1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 1.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 2.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 2.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 1.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 157297 > CCOC(=O)C1=C(C2=CC=C(OC)C=C2)C(=C(C)N1)C(=O)OCC > 011c0a0e42b1c58d $$$$ 157298 ROtclserve11150011222D 0 0.00000 0.000001058727 52 52 0 0 0 0 0 0 0 0 1 V2000 4.2294 1.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -0.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 -4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2106 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7576 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7576 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.7533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 0.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -0.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2413 0.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4601 1.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -1.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 -4.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 -4.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -3.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 -2.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -3.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3776 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 4.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1376 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7576 2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 3.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7576 3.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7576 3.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 3.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7576 2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.4654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 157298 > 31695-39-3 > CCOC(=O)CCC1=C(NC(=C1C(=O)OC(C)(C)C)C)C(=O)OCC > fcdfef55dfefaec2 $$$$ 157299 ROtclserve11150011222D 0 0.00000 0.000001058729 39 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4608 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2797 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8252 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4841 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5319 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 157299 > 53778-26-0 > CCOC(=O)C1=C(C=C(N1)C2=CC=CC=C2)C3=CC=CC=C3 > 75e09e464b07c768 $$$$ 157300 ROtclserve11150011222D 0 0.00000 0.000001058736 47 48 0 0 0 0 0 0 0 0 1 V2000 2.4732 3.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 3.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 2.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 2.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 3.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 1.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 1.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -1.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -1.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 0.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5481 2.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4185 3.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 3.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 3.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 4.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 2 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 157300 > CCOC(=O)C1=C(CCC(O)=O)C(=C(C)N1)C(=O)OCC2=CC=CC=C2 > e820ae6becb77c7a $$$$ 157301 ROtclserve11150011222D 0 0.00000 0.000001058741 41 43 0 0 0 0 0 0 0 0 1 V2000 2.1669 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -0.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2824 0.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8333 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 -0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 157301 > CCOC(=O)C1=C(C2=CC=CC=C2)C(=C(N1)C3=CC=CC=C3)C=O > b275f32114ff576e $$$$ 157302 ROtclserve11150011222D 0 0.00000 0.000001058755 43 45 0 0 0 0 0 0 0 0 1 V2000 3.6942 0.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3948 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 0.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8556 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9800 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3606 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 -0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 157302 > CCOC(=O)C1=C(C2=CC=CC=C2)C(=C(N1)C3=CC=CC=C3)C=NO > 7f6458fc973c5853 $$$$ 157303 ROtclserve11150011222D 0 0.00000 0.000001058767 53 54 0 0 0 0 0 0 0 0 1 V2000 2.4732 2.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 2.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.1318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 2.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 2.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 5.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 4.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 3.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 1.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 2.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 1.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 0.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 -1.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -2.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -1.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5481 2.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 2.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4185 3.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 3.2844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 2.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 5.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 6.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 5.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 4.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 3.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 157303 > 50622-87-2 > CCOC(=O)CCC1=C(NC(=C1C(=O)OCC2=CC=CC=C2)C)C(=O)OCC > efb4985ffba97dba $$$$ 157304 ROtclserve11150011222D 0 0.00000 0.000001058774 48 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3948 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 0.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8556 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9800 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3606 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 -0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 157304 > 3651-14-7 > CCOC(=O)C1=C(C2=CC=CC=C2)C(=C(N1)C3=CC=CC=C3)C(=O)OCC > 0eb3db0f680e57ef $$$$ 157305 ROtclserve11150011222D 0 0.00000 0.000001058786 48 50 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 3.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 4.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8845 4.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4723 3.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0656 2.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 2.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 3.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -0.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 2.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 2.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 1.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 4.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 3.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5256 5.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1367 5.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0889 3.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 2.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8189 2.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 -0.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7919 0.5387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 1.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 2 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 157305 > 52459-55-9 > CC1=C(C(=O)OCC2=CC=CC=C2)C(=C(N1)C(=O)OCC3=CC=CC=C3)C > 9fd8d0ad5aea15e4 $$$$ 157306 ROtclserve11150011222D 0 0.00000 0.000001058798 52 54 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 1.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7916 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 0.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 4.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -2.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 -1.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -0.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7268 2.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 3.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9679 3.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 3.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 -4.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -4.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -3.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 1.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 4.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 4.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 3.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 21 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 157306 > CCOC(=O)C1=C(C2=CC=CC=C2)C(=C(N1)C3=CC=C(OC)C=C3)C(=O)OCC > bc8c183f423c9909 $$$$ 157307 ROtclserve11150011222D 0 0.00000 0.000001058810 56 60 0 0 0 0 0 0 0 0 1 V2000 6.3923 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 -3.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3807 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -3.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1662 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0642 1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9418 2.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8039 2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9264 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 3.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2721 2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 3.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 3.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -0.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -2.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -3.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -4.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9189 -2.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -1.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 -4.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -3.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5569 -2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 -1.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 -0.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 -0.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9466 3.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3432 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3307 1.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9216 0.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 2 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 16 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 157307 > CC(C)C1=CC=C(C=C1)C(C2=C(O)C3=C(OC2=O)C=CC=C3)C4=C(O)C5=C(OC4=O)C=CC=C5 > e2e88845a78ede67 $$$$ 157308 ROtclserve11150011222D 0 0.00000 0.000001058818 38 41 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1651 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1651 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3039 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1839 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8039 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6139 -0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8039 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1839 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 M CHG 2 2 1 26 -1 M END > 157308 > OC1=NC(=NC(=C1)C2=CC=CC=C2)NC3=NC4=CC=C(C=C4N3)[N+]([O-])=O > 8327f880146364da $$$$ 157309 ROtclserve11150011222D 0 0.00000 0.00000116081 999-99-9 89 92 0 0 0 0 0 0 0 0 3 V2000 6.7421 -1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -0.2519 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.4741 -1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4741 0.2481 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 8.4741 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 -0.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 0.7481 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.6081 -3.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 -3.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 -1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -4.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0722 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4741 2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6233 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7421 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0722 -0.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9382 -1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0722 -3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4741 3.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9382 0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9382 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 3.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 3.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 3.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8042 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4382 -0.6180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.1141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.8042 -3.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3401 4.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 4.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6703 0.2481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.8042 1.7481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.8042 -4.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 3.4034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 4.6890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 1.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8042 -5.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8042 -4.2519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8042 -4.2519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 4.6386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 5.7519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6703 -5.7519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9382 -5.7519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 0.4558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 -0.2282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9996 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.5919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2051 -2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 -2.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -4.8345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2187 -4.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6692 -3.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5162 1.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7431 2.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8962 2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2051 -5.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 -5.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4751 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0722 -3.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 0.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 -0.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8042 0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1281 5.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7295 4.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5162 4.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7431 5.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8962 5.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 4.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3412 -4.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 -0.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 2 0 0 0 0 36 43 1 0 0 0 0 36 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 41 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 45 51 1 0 0 0 0 45 52 1 0 0 0 0 45 53 1 0 0 0 0 47 54 1 0 0 0 0 47 55 1 0 0 0 0 50 56 1 0 0 0 0 51 57 1 0 0 0 0 51 58 1 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 56 61 1 0 0 0 0 59 62 1 0 0 0 0 59 63 1 0 0 0 0 7 9 1 0 0 0 0 15 19 1 0 0 0 0 25 30 1 0 0 0 0 35 42 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 18 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 28 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 51 88 1 0 0 0 0 59 89 1 0 0 0 0 M CHG 2 3 1 10 1 M RAD 1 5 2 M END > 157309 > 999-99-9 > CCOC(=O)C1=C(O[Cu]2(OC(=C(C(=[O+]2)C)C(=O)OCC)C3=C(OC(F)(F)C(F)Cl)C=C(OC(F)(F)C(F)Cl)C=C3)[O+]=C1C)C4=C(OC(F)(F)C(F)Cl)C=C(OC(F)(F)C(F)Cl)C=C4 > 0d08cc3cde5e34cf $$$$ 157310 ROtclserve11150011222D 0 0.00000 0.000001058823 26 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157310 > 22027-51-6 > COC(=O)CC(=O)C1=CC=C(C)C=C1 > df659b2ffadc3764 $$$$ 157311 ROtclserve11150011222D 0 0.00000 0.000001058837 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 157311 > CCOC(=O)[CH](O)[CH](C#N)C1=CC=CC=C1 > d945bafaa8ebabb6 $$$$ 157312 ROtclserve11150011222D 0 0.00000 0.000001058844 22 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 2 1 0 0 0 0 4 9 1 0 0 0 0 6 8 1 0 0 0 0 11 18 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 157312 > 59261-08-4 > BrC1=CC(=C(C(=C1)Br)C2=C(Br)C=C(Br)C=C2Br)Br > 9eacd2b6afbae593 $$$$ 157313 ROtclserve11150011222D 0 0.00000 0.000001058845 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > 157313 > 33531-28-1 > CCCCN1CCC[CH](O)C1 > a7d7a57c534439f9 $$$$ 157314 ROtclserve11150011222D 0 0.00000 0.000001058870 54 54 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 M END > 157314 > CCCCCCCCCCCCN1CCC[CH](O)C1 > 3979341ce0ccd819 $$$$ 157315 ROtclserve11150011222D 0 0.00000 0.000001058876 30 31 0 0 0 0 0 0 0 0 1 V2000 2.9945 0.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -0.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 0.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -0.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -1.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -1.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -0.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 -0.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 0.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 0.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 1.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 157315 > 5181-75-9 > OC1(CCCC1)C2(O)CCCC2 > 520fbd449a699d59 $$$$ 157316 ROtclserve11150011222D 0 0.00000 0.000001058877 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 157316 > 7379-49-9 > CSC1=CC(=C(O)C(=C1)C)C > c02b07293c67bcf9 $$$$ 157317 ROtclserve11150011222D 0 0.00000 0.000001058878 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 157317 > 32867-65-5 > CSC1=CC(=C(O)C(=C1)C)CO > e75259c1a4d8c288 $$$$ 157318 ROtclserve11150011222D 0 0.00000 0.000001058886 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 157318 > 50593-92-5 > CSC1=NC=C(Br)C(=N1)C(O)=O > 85d4139299f9c526 $$$$ 157319 ROtclserve11150011222D 0 0.00000 0.000001058890 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.8933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157319 > 56242-67-2 > COC1=CC=C(NC2=NCCS2)C=C1 > 1e7906e68f18cbb6 $$$$ 157320 ROtclserve11150011222D 0 0.00000 0.000001058892 81 84 0 0 0 0 0 0 0 0 1 V2000 9.7942 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 22 31 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 10 33 1 0 0 0 0 1 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > 157320 > S=C(NC1CCCCC1)N2CCC(CCCC3CCN(CC3)C(=S)NC4CCCCC4)CC2 > eb8ceebc5c3e5ca6 $$$$ 157321 ROtclserve11150011222D 0 0.00000 0.000001058893 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 157321 > 2741-14-2 > CN(C)C(=S)NCC1=CC=CC=C1 > 04d34d3e85040f90 $$$$ 157322 ROtclserve11150011222D 0 0.00000 0.000001058908 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.1865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 3.3080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.5284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.7853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 157322 > CC1=CC=C(NC2=NNC(=S)S2)C=C1C > 07d8031e81f5db0c $$$$ 157323 ROtclserve11150011222D 0 0.00000 0.000001058912 81 84 0 0 0 0 0 0 0 0 1 V2000 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 24 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 12 37 1 0 0 0 0 1 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 25 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > 157323 > CC1=C(NC(=S)N2CCC(CCCC3CCN(CC3)C(=S)NC4=C(C)C=CC=C4C)CC2)C(=CC=C1)C > bfac76aacc8daa17 $$$$ 157324 ROtclserve11150011222D 0 0.00000 0.000001058913 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 157324 > 40207-03-2 > COC1=CC=C(NC(=S)NN)C=C1 > b5012d7e96da0107 $$$$ 157325 ROtclserve11150011222D 0 0.00000 0.000001058922 34 34 0 0 0 0 0 0 0 0 1 V2000 10.6603 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 11 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 157325 > OC(=O)C=CC(=O)NC1=C(NC(=O)C=CC(O)=O)C=CC=C1 > cdf3c4da9820001f $$$$ 157326 ROtclserve11150011222D 0 0.00000 0.000001058933 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 157326 > 5304-13-2 > CCOC1=CC=C(NC(=S)N(C)C)C=C1 > 334103512dcb5281 $$$$ 157327 ROtclserve11150011222D 0 0.00000 0.000001058939 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 157327 > 31124-88-6 > COC1=CC=C(NC(=S)N(C)C)C=C1 > d146979c69472e90 $$$$ 157328 ROtclserve11150011222D 0 0.00000 0.000001058944 20 20 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 9 -1 M END > 157328 > 4987-96-6 > NC1=C(C=C(C(=C1)N)[N+]([O-])=O)[N+]([O-])=O > 8e61c00633d3bc4d $$$$ 157329 ROtclserve11150011222D 0 0.00000 0.000001058946 19 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 157329 > 14353-52-7 > SC(=S)NNC1=CC=CC=C1 > 901dec2b616221e7 $$$$ 157330 ROtclserve11150011222D 0 0.00000 0.000001058948 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 7 10 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 157330 > OC(=O)C=CC(=O)NC1=C(Cl)C=C(Br)C=C1 > 1a87a90e529abc32 $$$$ 157331 ROtclserve11150011222D 0 0.00000 0.000001058950 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 157331 > CC1=CC=CC(=C1)NNC(=S)NC2=CC=CC=C2 > ea14366c0a3557f2 $$$$ 157332 ROtclserve11150011222D 0 0.00000 0.000001058951 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.1920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.6865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.8080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 157332 > 27385-97-3 > CC1=C(NC2=NNC(=S)S2)C=CC=C1 > 80d5581b0ff630f6 $$$$ 157333 ROtclserve11150011222D 0 0.00000 0.000001058953 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 6 9 1 0 0 0 0 18 20 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 157333 > COC1=C(C=NN=CC2=C(OC)C=CC(=C2)Br)C=C(Br)C=C1 > 28efde7f03e786c8 $$$$ 157334 ROtclserve11150011222D 0 0.00000 0.000001058955 17 17 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 157334 > 19182-34-4 > FC1=CC=C(NC(S)=S)C=C1 > 538df31ab19a9889 $$$$ 157335 ROtclserve11150011222D 0 0.00000 0.000001058957 40 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 10 12 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 157335 > CCOC1=C(C=NNS(=O)(=O)C2=CC=C(C)C=C2)C=C(Br)C=C1 > 09257ab0a3316e5d $$$$ 157336 ROtclserve11150011222D 0 0.00000 0.000001058962 20 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 M END > 157336 > ON=CC(=O)NC1=C(Cl)C=C(Cl)C(=C1)Cl > 61a57e7d0629d19f $$$$ 157337 ROtclserve11150011222D 0 0.00000 0.000001058965 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 157337 > 4404-90-4 > OC(=O)C1=C(C=CC=C1)C(=O)NNC(=O)C2=C(C=CC=C2)C(O)=O > 32a5a7a508983708 $$$$ 157338 ROtclserve11150011222D 0 0.00000 0.000001058978 20 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > 157338 > 17122-58-6 > ON=CC(=O)NC1=C(Cl)C=CC(=C1)Cl > e38a0a74b2098503 $$$$ 157339 ROtclserve11150011222D 0 0.00000 0.000001058981 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.2306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.7694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > 157339 > ClC1=C(C=CC(=C1)Br)N2C(=O)C=CC2=O > b0c810df19e3e16c $$$$ 157340 ROtclserve11150011222D 0 0.00000 0.000001058983 50 49 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > 157340 > 59618-85-8 > CCCCCCCC=NN=CCCCCCCC > 39bcbdeb49826500 $$$$ 157341 ROtclserve11150011222D 0 0.00000 0.000001059001 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 157341 > 79636-94-5 > CCOC1=C(C=O)C=C(Br)C=C1 > fa8ed71af67b41f4 $$$$ 157342 ROtclserve11150011222D 0 0.00000 0.000001059011 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 157342 > 61657-67-8 > CCOC1=C(C=O)C=C(Br)C=C1Br > 11d9f1cc097d1903 $$$$ 157343 ROtclserve11150011222D 0 0.00000 0.000001059024 27 28 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 -0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 -0.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 157343 > 935-38-6 > C[CH]1CCCCC12OCCO2 > baf2deb6e4c2ffaa $$$$ 157344 ROtclserve11150011222D 0 0.00000 0.000001059030 23 22 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 157344 > 13979-23-2 > CCOC(=O)C=C(C)C(C)=O > da543652a46738a2 $$$$ 157345 ROtclserve11150011222D 0 0.00000 0.000001059039 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 157345 > 368-78-5 > NNC1=CC=CC(=C1)C(F)(F)F > d085a8503eddb830 $$$$ 157346 ROtclserve11150011222D 0 0.00000 0.000001059043 32 34 0 0 0 0 0 0 0 0 1 V2000 4.6144 -1.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -1.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -0.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 -2.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 13 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 157346 > CC1=CC(=C(C)C=C1)N2N=NC3=C(C=CC=C3)C2=O > ecb37018e9b7db8b $$$$ 157347 ROtclserve11150011222D 0 0.00000 0.000001059048 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 157347 > 1828-48-4 > FC(F)(F)C1=CC=CC(=C1)NC(=O)CN2CCOCC2 > a739fd13e7c53d40 $$$$ 157348 ROtclserve11150011222D 0 0.00000 0.000001059061 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 157348 > 17959-06-7 > CC1=C(O)C(=C(C)C(=C1)N)C > 9b6fa821e22abc5c $$$$ 157349 ROtclserve11150011222D 0 0.00000 0.000001059062 16 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 157349 > 5306-98-9 > CC1=C(O)C=C(Cl)C=C1 > 4a58270fbf6362e6 $$$$ 157350 ROtclserve11150011222D 0 0.00000 0.000001059063 37 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 -3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -1.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -0.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.5447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 -4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2371 -3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1538 -2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4059 0.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 1.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 4.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 4.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 3.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 7 13 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 2 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 157350 > 4815-41-2 > CCOC(=O)C1=C(C)C(=C(NC(C)=O)S1)C(=O)OCC > 39499f737a39dcdd $$$$ 157351 ROtclserve11150011222D 0 0.00000 0.000001059070 16 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 157351 > 615-62-3 > CC1=C(Cl)C=C(O)C=C1 > 77e5af77906db453 $$$$ 157352 ROtclserve11150011222D 0 0.00000 0.000001059071 24 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 157352 > 60187-67-9 > COC(=O)C(NC(C)=O)C(=O)OC > f7f7a889866a8b65 $$$$ 157353 ROtclserve11150011222D 0 0.00000 0.000001059096 18 17 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 3 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 157353 > 42937-74-6 > COC(=O)C(=NO)C(=O)OC > 85724f1c0372cdfe $$$$ 157354 ROtclserve11150011222D 0 0.00000 0.000001059097 27 29 0 0 0 0 0 0 0 0 1 V2000 5.1650 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 2.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.3841 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 0.5945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 2.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 3.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -1.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -2.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -3.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 -2.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 -1.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 11 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 157354 > 68100-05-0 > O=C1OC(=NC1=CC2=CC=CS2)C3=CC=CC=C3 > 4256191990f204fb $$$$ 157355 ROtclserve11150011222D 0 0.00000 0.000001059100 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 157355 > 26033-20-5 > O=CC1=CNN=C1C2=CC=CC=C2 > 79907a09840ef913 $$$$ 157356 ROtclserve11150011222D 0 0.00000 0.000001059103 24 25 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 0.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 17 24 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 157356 > OC(=O)C=CC1=C(C=C2OCOC2=C1)[N+]([O-])=O > 1c33f0bff01f916f $$$$ 157357 ROtclserve11150011222D 0 0.00000 0.000001059106 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 157357 > CC1=CC(=C(C)C=C1)NC(=O)C2=C(N)C=CC=C2 > ae8e9b715d8597b8 $$$$ 157358 ROtclserve11150011222D 0 0.00000 0.000001059109 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 157358 > 2524-78-9 > CSC1=CC=CC(=C1)NC(C)=O > af814a2b1b32857a $$$$ 157359 ROtclserve11150011222D 0 0.00000 0.000001059113 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -1.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -1.7958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -0.8253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 2.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 -2.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -2.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3553 -2.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 -2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0880 -1.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 0.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -0.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2927 -0.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -1.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 157359 > 24237-39-6 > CCOC(=O)C1=C(N)SC2=C1CCN(C)C2 > 98955e413490d3c1 $$$$ 157360 ROtclserve11150011222D 0 0.00000 0.000001059126 32 34 0 0 0 0 0 0 0 0 1 V2000 4.6144 -0.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -1.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 -2.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -2.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -2.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -1.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 -1.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3005 -0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 1.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 157360 > CC1=C(C)C=C(C=C1)N2N=NC3=C(C=CC=C3)C2=O > 8c2dd3ebdfb91a7c $$$$ 157361 ROtclserve11150011222D 0 0.00000 0.000001059130 44 45 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M CHG 1 3 1 M END > 157361 > C[N+](C)(C)CCOC1=C(CC2=CC=CC=C2)C=CC=C1 > a33a68d4002fb5eb $$$$ 157362 ROtclserve11150011222D 0 0.00000 0.000001059138 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 157362 > 1475-12-3 > C[CH](O)C1=C(Cl)C=CC(=C1)Cl > 18616a670247d4e6 $$$$ 157363 ROtclserve11150011222D 0 0.00000 0.000001059143 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 157363 > 1608-40-8 > C1=CC=C(C=C1)C=CC2=CC=C(C=CC3=CC=CC=C3)C=C2 > 959ae47d4eaa62ad $$$$ 157364 ROtclserve11150011222D 0 0.00000 0.000001059145 31 31 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 4 1 -1 2 1 19 1 21 -1 M END > 157364 > C[CH](O)C(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O > ad6602bb9572d698 $$$$ 157366 ROtclserve11150011222D 0 0.00000 0.000001059151 32 34 0 0 0 0 0 0 0 0 1 V2000 4.6144 -0.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -1.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 -2.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -2.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -2.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -1.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 1.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 0.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 1.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 1.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 157366 > CC1=CC(=CC(=C1)N2N=NC3=C(C=CC=C3)C2=O)C > 98a4b92276cee7d0 $$$$ 157367 ROtclserve11150011222D 0 0.00000 0.000001059153 32 34 0 0 0 0 0 0 0 0 2 V2000 5.4805 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2844 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 2.2844 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -2.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -2.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -2.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -1.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 1.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 1.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 1 2 1 M END > 157367 > C[N+]1=CN(CC2=C1C=CC(=C2)Cl)C3=CC=C(Cl)C=C3 > f614b9af456c1935 $$$$ 157368 ROtclserve11150011222D 0 0.00000 0.000001059155 39 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 157368 > 15798-67-1 > CC1=CC=C(C=C1)N2CSC(=S)N(C2)C3=CC=C(C)C=C3 > 9d1aed0fef2d6c5c $$$$ 157369 ROtclserve11150011222D 0 0.00000 0.000001059158 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 157369 > 16486-28-5 > CN1[CH](SC(=S)N(C)[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > d39ba244aae83704 $$$$ 157370 ROtclserve11150011222D 0 0.00000 0.000001059172 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157370 > CN1CN(CSC1=S)C2=CC=CC=C2 > 7f2c07cd798a8588 $$$$ 157371 ROtclserve11150011222D 0 0.00000 0.00000116142 62546-89-8 74 77 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 -1.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -2.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9124 -1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 -2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 -3.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5002 -2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 -3.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 -0.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0935 -3.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6942 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 -1.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8946 -3.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 -1.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -1.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4488 -3.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 0.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -4.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -2.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -4.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 1.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 -0.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4579 -4.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -3.7489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1827 0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 27 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 157371 > 62546-89-8 > CC(C)(C)C1=C(O)C(=CC(=C1)CP(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(C)(C)C > cb692499fa0cd346 $$$$ 157372 ROtclserve11150011222D 0 0.00000 0.000001059174 23 23 0 0 0 0 0 0 0 0 1 V2000 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 2 12 1 0 0 0 0 2 11 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 157372 > 53104-47-5 > CC1=C(C)C=C(C=C1)P(O)(O)=O > e7251ae929e5553f $$$$ 157373 ROtclserve11150011222D 0 0.00000 0.000001059179 81 84 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 26 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 24 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 12 37 1 0 0 0 0 1 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 25 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > 157373 > CC1=CC(=C(NC(=S)N2CCC(CCCC3CCN(CC3)C(=S)NC4=C(C)C=C(C)C=C4)CC2)C=C1)C > 497e1f066c31ff07 $$$$ 157374 ROtclserve11150011222D 0 0.00000 0.000001059182 81 84 0 0 0 0 0 0 0 0 1 V2000 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 28 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 26 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 24 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 12 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 6 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > 157374 > CC1=CC=C(NC(=S)N2CCC(CCCC3CCN(CC3)C(=S)NC4=CC(=C(C)C=C4)C)CC2)C=C1C > cf58782fb681ff27 $$$$ 157375 ROtclserve11150011222D 0 0.00000 0.000001059186 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 2 15 2 0 0 0 0 9 11 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 157375 > CCOC1=C(C=CC(C)=O)C=C(Br)C=C1 > 57e98a4b8554a9de $$$$ 157376 ROtclserve11150011222D 0 0.00000 0.000001059196 46 48 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 6 2 1 13 1 16 -1 28 1 30 -1 31 -1 M END > 157376 > [O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C(=C1C=CC3=CC=CC=C3)[N+]([O-])=O)[N+]([O-])=O > 88fdfe2555753f0d $$$$ 157377 ROtclserve11150011222D 0 0.00000 0.000001059203 41 43 0 0 0 0 0 0 0 0 2 V2000 3.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.7321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5981 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 6 9 1 11 -1 18 1 20 -1 27 1 29 -1 M END > 157377 > 31638-89-8 > [O-][N+](=O)C1=CC=CC(=C1)P(=O)(C2=CC(=CC=C2)[N+]([O-])=O)C3=CC(=CC=C3)[N+]([O-])=O > 2ebc4ed7081d94fc $$$$ 157378 ROtclserve11150011222D 0 0.00000 0.000001059211 34 33 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 157378 > 923-99-9 > CCCOP(OCCC)OCCC > 74b12d7880fec981 $$$$ 157379 ROtclserve11150011222D 0 0.00000 0.000001059222 26 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 3 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157379 > CCOC(=O)[CH](C#N)C(=O)C(=O)OCC > f51e2afb28a8f770 $$$$ 157380 ROtclserve11150011222D 0 0.00000 0.000001059236 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 157380 > 14501-90-7 > CN(C)C(=S)NC1=CC(=C(C)C=C1)Cl > 3fd8160b9aba9441 $$$$ 157381 ROtclserve11150011222D 0 0.00000 0.000001059239 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 157381 > 40887-05-6 > O=C(NNC1=CC=CC=C1)OCC2=CC=CC=C2 > 54b76562dfc24716 $$$$ 157382 ROtclserve11150011222D 0 0.00000 0.00000116153 23886-57-9 27 30 0 0 0 0 0 0 0 0 1 V2000 6.2619 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.4704 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.6044 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8258 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8258 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 -2.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3628 -0.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3628 -2.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 157382 > 23886-57-9 > O([As]1OC2=CC=CC=C2O1)[As]3OC4=CC=CC=C4O3 > 8d4b353902512240 $$$$ 157383 ROtclserve11150011222D 0 0.00000 0.000001059250 47 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 157383 > CC1=CC=C(NC(=S)N[CH](CC2=CC=CC=C2)C3=CC=CC=C3)C=C1 > 4376565687e727c0 $$$$ 157384 ROtclserve11150011222D 0 0.00000 0.000001059265 50 52 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 157384 > CC1=CC(=C(NC(=S)N[CH](CC2=CC=CC=C2)C3=CC=CC=C3)C=C1)C > 888380a9daa539fb $$$$ 157385 ROtclserve11150011222D 0 0.00000 0.000001059278 40 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 157385 > CCOC1=C(C=NNS(=O)(=O)C2=CC=C(C)C=C2)C=C(Br)C=C1Br > a984238c5c512076 $$$$ 157386 ROtclserve11150011222D 0 0.00000 0.000001059283 45 48 0 0 0 0 0 0 0 0 1 V2000 7.9128 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 3.0068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6656 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6656 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 0.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 0.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -1.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 1 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 157386 > 10350-81-9 > OC1=C(CN2CCCC2)C=C(NC3=CC=NC4=C3C=CC(=C4)Cl)C=C1 > 6337d1646ccd2380 $$$$ 157387 ROtclserve11150011222D 0 0.00000 0.000001059308 42 44 0 0 0 0 0 0 0 0 1 V2000 6.3349 -3.5173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -2.5289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 -2.5058 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 9 19 2 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 10 26 2 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 157387 > 51773-92-3 > O[CH]([CH]1CCCCN1)C2=C3C=CC=C(C3=NC(=C2)C(F)(F)F)C(F)(F)F > 0d5a6a66e252069f $$$$ 157388 ROtclserve11150011222D 0 0.00000 0.000001059313 39 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.4639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.4880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 0.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 -1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6124 -2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5204 -2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5244 -0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6203 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8525 -2.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 0.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6028 -3.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0549 -2.3399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0613 -0.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6155 0.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 -3.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4503 -2.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 157388 > 51123-83-2 > NC1=NC(=C2C=C(C=CC2=N1)S(=O)(=O)C3=CC4=C(C=CC=C4)C=C3)N > 0b95613259fa4228 $$$$ 157389 ROtclserve11150011222D 0 0.00000 0.000001059335 56 57 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 15 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 157389 > 56401-88-8 > CCN(CC)CCC[CH](C)NC1=CC=NC(=C1)C=CC2=CC=C(Cl)C=C2 > 5b9ebd16d8a46991 $$$$ 157390 ROtclserve11150011222D 0 0.00000 0.000001059345 22 22 0 0 0 0 0 0 0 0 1 V2000 4.6261 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.8807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9511 0.2929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2601 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 1.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 2.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 2.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 1.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -0.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 157390 > C[CH]1[CH](O)OC[CH]1C(C)=O > fda1c0ee4455a446 $$$$ 157391 ROtclserve11150011222D 0 0.00000 0.000001059370 79 80 0 0 0 0 0 0 0 0 1 V2000 2.5951 -2.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 -2.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -2.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -2.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 -2.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 2.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 4.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 5.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 6.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 8.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 8.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 9.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 10.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 11.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -6.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -5.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -5.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -4.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -8.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -8.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -9.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -10.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 -10.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -6.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -5.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -4.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0054 -2.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -3.2638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 -0.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 1.4642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 -0.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 0.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 -1.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 1.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 2.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 3.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 2.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 3.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 4.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 4.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 4.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 5.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 5.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 6.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 5.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 6.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 7.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 8.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 7.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 8.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 9.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 10.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 9.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 10.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 11.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 11.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 11.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 11.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -7.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 -5.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 -4.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -8.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 -8.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 -11.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -5.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -4.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 29 34 2 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 27 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 33 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 157391 > CCCCCCCCCCCCCCCC1=CC(=O)N(N1C)C2=CC=C(NC(=O)C=CC(O)=O)C=C2 > 67f3bc15cafc1b7c $$$$ 157392 ROtclserve11150011222D 0 0.00000 0.000001059385 35 37 0 0 0 0 0 0 0 0 2 V2000 3.1269 0.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -0.6196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 -0.4117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 2.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 3.5828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4362 3.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 3.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 4.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -4.2738 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4013 -3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -2.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -5.0828 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8025 -2.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 1.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 2.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 2.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -0.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 4.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 -3.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 13 16 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 25 35 1 0 0 0 0 M CHG 2 17 1 23 -1 M END > 157392 > OS(=O)(=O)C1=CC=CC(=C1)C2=NN(C(=O)C2)C3=CC=C(C=N3)[N+]([O-])=O > fbf71dd7cea92c2e $$$$ 157393 ROtclserve11150011222D 0 0.00000 0.000001059398 70 71 0 0 0 0 0 0 0 0 1 V2000 2.3222 -1.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -1.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.6008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3958 1.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.2082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 1.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4938 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0816 3.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0761 3.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6639 4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6585 4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2462 5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -4.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -4.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -0.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 0.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 2.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 1.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 1.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -0.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 -0.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 0.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 0.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 0.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 2.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1583 0.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8865 1.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0879 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3598 2.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7406 1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4688 1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6702 3.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9421 3.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3229 2.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0511 2.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2525 4.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5244 4.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9053 3.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6334 3.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8348 5.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1067 4.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4876 3.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2157 4.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7478 4.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6107 5.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7447 5.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -4.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -5.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -4.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 M END > 157393 > CCCCCCCCCCCCCCCC1=NN(C(=O)[CH]1NC(O)=O)C2=CC=CC=C2 > 205510fd1ce6c751 $$$$ 157394 ROtclserve11150011222D 0 0.00000 0.000001059413 65 67 0 0 0 0 0 0 0 0 1 V2000 7.9730 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0944 0.0941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9605 0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9605 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 4.0941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 3.0941 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9605 4.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6925 4.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5585 4.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4246 4.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4246 5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5585 6.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6925 5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8265 3.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8265 3.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6925 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6925 0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0118 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9899 -0.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -3.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 -3.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -5.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4235 1.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2705 5.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4235 4.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6505 4.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5585 3.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9615 4.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9615 5.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5585 6.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1556 5.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2295 1.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2295 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 -0.5259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 0.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 -0.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -3.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8054 -3.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -1.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0089 -1.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 -2.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 -2.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -2.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -4.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -4.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -4.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -5.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 -5.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -4.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -5.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -5.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -6.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -6.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 2 0 0 0 0 8 17 2 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 2 21 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 157394 > CCCCCCCCCC1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)N(C)C3=CC=CC=C3 > 8db6fc749186e99d $$$$ 157395 ROtclserve11150011222D 0 0.00000 0.000001059436 33 34 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 7 12 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 157395 > [O-][N+](=O)C1=CC=CC(=C1)C(=O)CC(=O)NC2=C(Br)C=CC=C2 > 5edc0cc63051614e $$$$ 157396 ROtclserve11150011222D 0 0.00000 0.000001059449 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 157396 > 57954-38-8 > COC1=C(C=CC=C1)C(=S)N2CCCCC2 > 515b5b37c0b7f758 $$$$ 157397 ROtclserve11150011222D 0 0.00000 0.000001059457 90 91 0 0 0 0 0 0 0 0 1 V2000 2.7761 -3.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 -3.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -3.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -3.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -3.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 3.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 4.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 5.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 7.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 8.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 8.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 9.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 10.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 11.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 12.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -7.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -6.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -6.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -4.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -10.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -9.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -9.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -8.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -11.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -12.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -11.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -7.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -6.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -2.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -3.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -4.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 -1.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 -0.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -0.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -1.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -1.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 0.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 1.6158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 2.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 1.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 2.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 3.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 4.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 3.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 4.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 5.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 5.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 4.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 5.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 6.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 7.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 6.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 7.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 8.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 9.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 8.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 9.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 10.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 10.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 10.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 11.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 11.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 12.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 12.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 11.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -8.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 -6.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 -5.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 -9.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -9.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -9.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -9.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -12.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -12.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7543 -12.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -6.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -5.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 25 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 30 36 2 0 0 0 0 33 37 2 0 0 0 0 26 38 1 0 0 0 0 38 39 2 0 0 0 0 29 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 M END > 157397 > CCCCCCCCCCCCCCCCCC1=CC(=O)N(N1C)C2=CC=C(NC(=O)CCC(=O)OC)C=C2 > 87e8dc440377df4e $$$$ 157398 ROtclserve11150011232D 0 0.00000 0.000001059465 25 26 0 0 0 0 0 0 0 0 1 V2000 5.5201 1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 1.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 157398 > CC1=CC(=O)NN1C2=CC=C(N)C=C2 > 049017ae98095fcb $$$$ 157399 ROtclserve11150011232D 0 0.00000 0.000001059466 60 61 0 0 0 0 0 0 0 0 2 V2000 12.3923 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2583 2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3267 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 1 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M CHG 2 2 1 30 -1 M END > 157399 > CC(C)(C)CC(C)(C)C1=CC=C(OCCOC2=C(C=C(C=C2)C(N)=O)[N+]([O-])=O)C=C1 > 3da5962e95d8fde3 $$$$ 157400 ROtclserve11150011232D 0 0.00000 0.000001059467 25 27 0 0 0 0 0 0 0 0 1 V2000 3.7729 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 0.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 -1.5894 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6719 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 0.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2052 -0.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2180 1.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 1.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 157400 > 53663-31-3 > CN1C(=N)SC2=CC=C3C=CC=CC3=C12 > c1ef1f6b4e7e80ee $$$$ 157401 ROtclserve11150011232D 0 0.00000 0.000001059468 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 157401 > 13180-35-3 > OC(=O)C1=C(N=C2C=CC=CC2=C1O)C3=CC=CC=C3 > 9ad1337ce37167dd $$$$ 157402 ROtclserve11150011232D 0 0.00000 0.000001059471 26 27 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2306 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157402 > [O-][N+](=O)C1=C(C=C(Br)C(=C1)Br)N2CCCC2 > 9a1a3ccda90c73c9 $$$$ 157403 ROtclserve11150011232D 0 0.00000 0.000001059473 39 40 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 2 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 157403 > OCCNC1=CC(=C(C=C1[N+]([O-])=O)S(O)(=O)=O)NC2=CC=CC=C2 > 6b200b4b07c292a9 $$$$ 157404 ROtclserve11150011232D 0 0.00000 0.000001059482 26 27 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2306 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 8 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157404 > 59504-32-4 > [O-][N+](=O)C1=C(C=CC(=C1)Br)N2CCCC2 > 170a6de7215a769d $$$$ 157405 ROtclserve11150011232D 0 0.00000 0.000001059484 31 32 0 0 0 0 0 0 0 0 1 V2000 4.0602 3.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 2.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 1.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.7694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3852 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -0.1816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 0.7694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 3.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 3.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 16 17 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 157405 > COS(=O)(=O)O[C]1(SC)SSC(=C1)C2=CC=CC=C2 > 643d14f805c3d781 $$$$ 157406 ROtclserve11150011232D 0 0.00000 0.000001059509 26 27 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2306 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 6 17 1 0 0 0 0 10 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157406 > 59504-31-3 > [O-][N+](=O)C1=C(C=C(Cl)C(=C1)Cl)N2CCCC2 > e186260efb553425 $$$$ 157407 ROtclserve11150011232D 0 0.00000 0.000001059511 22 23 0 0 0 0 0 0 0 0 1 V2000 8.4530 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 157407 > OC(=O)CC1=CC2=C(NC(=O)C2=O)C=C1 > 34a36a155ef91c6f $$$$ 157408 ROtclserve11150011232D 0 0.00000 0.000001059521 71 73 0 0 0 0 0 0 0 0 2 V2000 3.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 5.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -7.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8723 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2708 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2803 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0403 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2803 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 5.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9842 6.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 5.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 3.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 3.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 4.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 12 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 2 0 0 0 0 10 27 1 0 0 0 0 2 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 2 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 M CHG 2 29 1 35 -1 M END > 157408 > CC(C)(C)CC(C)(C)C1=CC=C(OCCOC2=CC=C(NS(=O)(=O)C3=CC=C(C=C3)[N+]([O-])=O)C=C2)C=C1 > 3092a2abd42e50db $$$$ 157409 ROtclserve11150011232D 0 0.00000 0.000001059524 34 36 0 0 0 0 0 0 0 0 2 V2000 7.2066 -0.0648 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3464 0.4452 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3579 1.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -3.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.4652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 0.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 -1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 3.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 4.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 4.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157409 > [O-][N+](=O)C1=C(C=CC(=C1)C#N)N2CCCC3=C2C=CC=C3 > 2ff9c29740eee861 $$$$ 157410 ROtclserve11150011232D 0 0.00000 0.000001059527 41 43 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 3.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 4.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 4.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 4.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 3.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -3.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -4.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -4.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -4.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -4.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 -3.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 10 17 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157410 > 59504-28-8 > [O-][N+](=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCCC2)N3CCCC3 > 95d99cc9c641d262 $$$$ 157411 ROtclserve11150011232D 0 0.00000 0.000001059537 41 44 0 0 0 0 0 0 0 0 1 V2000 8.5205 1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8410 0.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3465 0.3576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3580 -0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -2.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 1.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 2.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 0.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 0.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 0.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 2.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 1.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4004 2.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 7 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 10 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 157411 > OC(=O)[CH]1CC=CC[CH]1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O > 4c4e08783d155bce $$$$ 157412 ROtclserve11150011232D 0 0.00000 0.000001059555 39 42 0 0 0 0 0 0 0 0 1 V2000 8.5205 2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8410 0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 1.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 -3.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 0.7912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 2.7911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 2.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 2.8311 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 3.8110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1298 2.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 1 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 157412 > OC(=O)C1=C(C(=C(Cl)C(=C1Cl)Cl)Cl)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O > 10ff219f9d816e07 $$$$ 157413 ROtclserve11150011232D 0 0.00000 0.000001059564 39 42 0 0 0 0 0 0 0 0 1 V2000 8.5205 2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8410 0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 1.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 -3.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 2.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 2.8311 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 3.8110 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 2.7911 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 0.7912 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.1298 2.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 24 31 1 0 0 0 0 26 29 1 0 0 0 0 25 30 1 0 0 0 0 1 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 157413 > OC(=O)C1=C(C(=C(Br)C(=C1Br)Br)Br)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O > fac3162e3064010a $$$$ 157414 ROtclserve11150011232D 0 0.00000 0.00000116185 999-99-9 44 48 0 0 0 0 0 0 0 0 1 V2000 4.7012 0.3368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 3.2741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 4.0957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 2.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 0.3399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 3.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3088 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 -2.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -3.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -3.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9126 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9126 -2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -3.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7767 -3.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 1.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -0.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -3.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -1.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 -3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4484 -1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -3.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3149 -2.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 25 29 2 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 6 10 1 0 0 0 0 10 12 1 0 0 0 0 22 24 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 M END > 157414 > 999-99-9 > OC(=O)C1C(C2C3=C(OC4=C2C=CC(=C4)O)C=C(O)C=C3)C5(Cl)C(=C(Cl)C1(Cl)C5(Cl)Cl)Cl > 84428b00e913fc99 $$$$ 157415 ROtclserve11150011232D 0 0.00000 0.000001059572 67 67 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 19 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > 157415 > CCCCCCCCCCCCCCCCN(C)C1=CC=C(C=C1)[N+]([O-])=O > 81106b0f52075f09 $$$$ 157416 ROtclserve11150011232D 0 0.00000 0.000001059578 48 50 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -2.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -0.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 157416 > OCC1(CO)CCCC2(COC3(CCCCC3)OC2)C1 > 8af996bf8bbbc425 $$$$ 157417 ROtclserve11150011232D 0 0.00000 0.000001059598 35 36 0 0 0 0 0 0 0 0 1 V2000 5.5000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 2.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 2.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -2.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -2.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 1.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 157417 > 714-88-5 > OCC1(CO)COC2(CCCCC2)OC1 > bb3cef2e2aa0d41a $$$$ 157418 ROtclserve11150011232D 0 0.00000 0.000001059606 41 44 0 0 0 0 0 0 0 0 1 V2000 6.1622 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9310 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 157418 > N1C(NC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > a201583acd8775df $$$$ 157419 ROtclserve11150011232D 0 0.00000 0.000001059610 27 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 157419 > OCCN(CCBr)C1=CC=CC=C1 > 627e22bd9787c7e8 $$$$ 157420 ROtclserve11150011232D 0 0.00000 0.000001059635 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 8 14 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 157420 > NC1=CC=C(OC2=CC=C(C=C2)S(O)(=O)=O)C=C1 > 7abebf1d7c3cf631 $$$$ 157421 ROtclserve11150011232D 0 0.00000 0.000001059642 26 27 0 0 0 0 0 0 0 0 1 V2000 3.9021 1.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.4081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -0.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 157421 > 49779-98-8 > OC(=O)CC1=C(NC(=N)S1)C2=CC=CC=C2 > e74cbe40243758ed $$$$ 157422 ROtclserve11150011232D 0 0.00000 0.000001059659 24 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 3 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 157422 > 24139-57-9 > OC(=O)C(=CC=CC1=CC=CC=C1)C#N > 4e91ff69a0226d99 $$$$ 157423 ROtclserve11150011232D 0 0.00000 0.000001059661 19 19 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7741 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 157423 > COC1=C(C=CC(=C1)[N+]([O-])=O)C#N > d0d803db9caabfd5 $$$$ 157424 ROtclserve11150011232D 0 0.00000 0.000001059662 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 11 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 157424 > 5305-00-0 > O=C1CC(=O)N(O1)C2=CC=CC=C2 > 3dc062024dffb2ab $$$$ 157425 ROtclserve11150011232D 0 0.00000 0.000001059664 25 25 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M CHG 4 1 -1 2 1 16 1 18 -1 M END > 157425 > 59504-26-6 > CCOC(=O)C1=CC(=C(C=C1Cl)[N+]([O-])=O)[N+]([O-])=O > 05f5c211ba0a0476 $$$$ 157426 ROtclserve11150011232D 0 0.00000 0.000001059671 35 37 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 11 17 1 0 0 0 0 8 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 157426 > 67728-26-1 > NC1=CC(=C(NC(=O)C2=CC=C3C=CC=CC3=C2O)C=C1)Cl > f89cb67472198e19 $$$$ 157427 ROtclserve11150011232D 0 0.00000 0.000001059672 18 17 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 157427 > 30453-68-0 > CCSC(=S)SCC(O)=O > deb013518519df77 $$$$ 157428 ROtclserve11150011232D 0 0.00000 0.000001059688 15 15 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157428 > 15969-10-5 > OC1=C(C=C(Cl)C=C1Br)[N+]([O-])=O > e0576a26850b05c0 $$$$ 157429 ROtclserve11150011232D 0 0.00000 0.000001059690 16 15 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 157429 > 40520-04-5 > CSC(=S)NCC(O)=O > 6e539e1180aa993b $$$$ 157430 ROtclserve11150011232D 0 0.00000 0.000001059715 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 3 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 157430 > 14650-19-2 > OC(=O)[CH](CC1=C(Cl)C=CC=C1)C#N > 5c0b844802704498 $$$$ 157431 ROtclserve11150011232D 0 0.00000 0.000001059740 69 72 0 0 0 0 0 0 0 0 1 V2000 9.9282 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7444 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 2 0 0 0 0 31 39 1 0 0 0 0 5 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 157431 > CN(C)C1=CC=C(C=C1)C=NC2=C(O)C=CC(=C2)S(=O)(=O)C3=CC(=C(O)C=C3)N=CC4=CC=C(C=C4)N(C)C > 3a808c6a8d67176e $$$$ 157432 ROtclserve11150011232D 0 0.00000 0.000001059741 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 7 9 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 157432 > OC1=C(C=C(Br)C=C1)C(=S)N2CCOCC2 > c88512c8dbab009f $$$$ 157433 ROtclserve11150011232D 0 0.00000 0.000001059752 59 60 0 0 0 0 0 0 0 0 1 V2000 2.0519 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -1.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 -1.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 5.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -6.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -5.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -4.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -3.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 -7.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -7.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -6.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -3.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -0.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 0.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 2.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 1.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 2.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 1.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 0.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 3.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 3.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 3.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 4.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 5.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 6.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 5.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 6.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 7.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 7.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 8.1206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 7.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 -4.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 -2.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -8.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 -7.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 -7.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -7.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 -7.7017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -4.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 157433 > CCCCCCCCCC1=CC(=O)N(N1C)C2=CC=C(C=C2)C(=O)OCC > 6f102ffcc64b8a4d $$$$ 157434 ROtclserve11150011232D 0 0.00000 0.000001059759 35 37 0 0 0 0 0 0 0 0 1 V2000 2.9100 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 0.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 0.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 0.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 2 4 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 157434 > CN1N(C(=O)C=C1C2=CC(=CC=C2)N)C3=CC=CC=C3 > f0b4227843b044c9 $$$$ 157435 ROtclserve11150011232D 0 0.00000 0.000001059762 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 157435 > 38880-90-9 > NC1=CC(=C(NC(=O)C2=CC=CC=C2)C=C1)O > 14c15fa522a35a92 $$$$ 157436 ROtclserve11150011232D 0 0.00000 0.000001059764 35 37 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 3 5 1 14 1 20 -1 M END > 157436 > 39954-59-1 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2 > a1d540104e3dca43 $$$$ 157437 ROtclserve11150011232D 0 0.00000 0.000001059771 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 11 12 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 157437 > COC(=O)CCC(=O)NC1=CC=C(C=C1)C(=O)CBr > 3fa95263e9ab67f1 $$$$ 157438 ROtclserve11150011232D 0 0.00000 0.000001059783 33 34 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157438 > OC1=C(NC(=O)COC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O > 22053e3925b93365 $$$$ 157439 ROtclserve11150011232D 0 0.00000 0.000001059795 35 37 0 0 0 0 0 0 0 0 2 V2000 7.1962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 3 5 1 17 1 19 -1 M END > 157439 > 75573-18-1 > [O-][N+](=O)C1=CC=CC(=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2 > b27a7b49d704a6ca $$$$ 157440 ROtclserve11150011232D 0 0.00000 0.000001059808 57 57 0 0 0 0 0 0 0 0 1 V2000 8.9282 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 8 22 2 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 2 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 157440 > 88843-33-8 > CCOC(=O)CCCCCCCCCCOC1=CC=C(C=C1)C(C)=O > d3964c0ac0634cc4 $$$$ 157441 ROtclserve11150011232D 0 0.00000 0.000001059818 33 34 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157441 > 38880-95-4 > COC1=CC=C(C=C1)C(=O)NC2=C(O)C=C(C=C2)[N+]([O-])=O > e9e806ca98ac9221 $$$$ 157442 ROtclserve11150011232D 0 0.00000 0.000001059822 99101 0 0 0 0 0 0 0 0 2 V2000 13.2746 3.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4028 3.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5426 3.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 4.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.4818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 6.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 8.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 7.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 5.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5079 0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5195 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3913 2.4373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1029 -5.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9747 -5.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 -4.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8580 -3.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 -2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7529 -1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6246 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6362 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 -6.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 -6.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -7.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 -8.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -9.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2514 1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2399 0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 0.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1001 0.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0021 3.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.6018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 7.4567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 7.4567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 9.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 8.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 9.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 9.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 8.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 7.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 6.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 5.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0413 0.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 2.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9077 1.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9317 2.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 -4.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 -5.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 -5.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -4.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7810 -3.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 -4.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 -4.1073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4698 -3.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6643 -1.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2578 -2.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9466 -2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 -1.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5476 -0.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 -1.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8299 -1.1275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2364 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1029 0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2967 -7.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -6.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0143 -6.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -7.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 -8.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8199 -7.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 -7.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 -8.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -9.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -10.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 -9.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8607 1.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4702 2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0929 -0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 18 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 4 26 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 2 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 27 38 2 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 29 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 3 48 1 0 0 0 0 7 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 47 99 1 0 0 0 0 M CHG 1 8 1 M END > 157442 > CCCCCCCCCCCCCC=CC[CH](CC(O)=O)C(=O)NC1=C2C=C[N+](=CC2=CC=C1)CC(=O)C3=CC=C(NC(C)=O)C=C3 > 9793c40ce05e2902 $$$$ 157443 ROtclserve11150011232D 0 0.00000 0.000001059847 52 52 0 0 0 0 0 0 0 0 2 V2000 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 2 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157443 > 2274-34-2 > CCOC(=O)CCCCCCCCC(=O)NC1=C(O)C=C(C=C1)[N+]([O-])=O > fb766cd25653c1c0 $$$$ 157444 ROtclserve11150011232D 0 0.00000 0.000001059871 35 37 0 0 0 0 0 0 0 0 2 V2000 9.8047 -2.5223 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9446 -2.0123 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0728 -2.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5223 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 0.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 3 1 -1 2 1 8 1 M END > 157444 > 39954-60-4 > [O-][N+](=O)C1=C2C=C[N+](=CC2=CC=C1)CC(=O)C3=CC=CC=C3 > bbf2fabc4f9ceb7a $$$$ 157445 ROtclserve11150011232D 0 0.00000 0.000001059884 46 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.1071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.0582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6723 2.8672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 3.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4247 3.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0070 4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5948 4.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.4807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 -3.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -3.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 1.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 4.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 3.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 2.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 2.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 3.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 2.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9819 3.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1834 4.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4552 4.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8361 3.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5642 3.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0964 4.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9592 5.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0932 5.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -4.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 157445 > CCCCCCCC1=NN(C(=O)[CH]1N=O)C2=CC=C(C=C2)S(O)(=O)=O > e13db571988afa3e $$$$ 157446 ROtclserve11150011232D 0 0.00000 0.000001059900 76 77 0 0 0 0 0 0 0 0 1 V2000 2.8660 5.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 8.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 6.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 6.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 7.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 8.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 8.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 8.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 6.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 5.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 6.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 8.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -5.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -5.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -6.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -7.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -7.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -8.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -8.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 2 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 14 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 16 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 3 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 157446 > CCCCCCCCCCCCCC=CC[CH](CC(O)=O)C(=O)NC1=C2C=CN=CC2=CC=C1 > 7572a172ec91c9fc $$$$ 157447 ROtclserve11150011232D 0 0.00000 0.000001059925 40 42 0 0 0 0 0 0 0 0 2 V2000 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M CHG 1 5 1 M END > 157447 > CC(=O)NC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2 > 82aafa2ba07a57db $$$$ 157448 ROtclserve11150011232D 0 0.00000 0.000001059939 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 157448 > COC(=O)CCC(=O)NC1=C2C=CN=CC2=CC=C1 > e8b47b2cc4346186 $$$$ 157449 ROtclserve11150011232D 0 0.00000 0.000001059964 31 32 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157449 > 80883-76-7 > OC1=C(NC(=O)NC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O > cd32edda85d3e7d3 $$$$ 157450 ROtclserve11150011232D 0 0.00000 0.000001059965 66 67 0 0 0 0 0 0 0 0 1 V2000 7.1962 4.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 5.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 7.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 7.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 8.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 7.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 4.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 5.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 8.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -7.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -7.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > 157450 > CCCCCCCCCCCCCCCC(=O)NC1=C2C=CN=CC2=CC=C1 > a8ec07cea8147012 $$$$ 157451 ROtclserve11150011232D 0 0.00000 0.000001059971 31 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2120 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 157451 > CC1=NC2=C(O1)C=C(NC(=O)C3=CC=CC=C3)C=C2 > 05100ab15c41eb7b $$$$ 157452 ROtclserve11150011232D 0 0.00000 0.000001059973 66 66 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 M END > 157452 > 89735-65-9 > CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C(C)=O > e9994e1a5bcc9c76 $$$$ 157453 ROtclserve11150011232D 0 0.00000 0.000001059988 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4392 1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 1.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4392 3.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 3.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 0.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4392 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0592 3.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4392 3.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 3.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 3.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 2.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 157453 > 21647-15-4 > CCCCNC1=C(NCCCC)C(=O)C1=O > cc7842859598add6 $$$$ 157454 ROtclserve11150011232D 0 0.00000 0.000001059994 53 53 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 2.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 3.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 0.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 1.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9142 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4142 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4142 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -0.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 2.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 0.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 1.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 1.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8316 -0.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9968 0.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 0.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0219 -1.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 -0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8066 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8316 -1.9316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5219 -2.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9968 -1.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3066 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3316 -2.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0219 -3.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4968 -2.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8066 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8316 -3.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5219 -4.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4142 -4.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0342 -3.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4142 -2.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 157454 > CCCCCCCCCCCCNC1=C(OCC)C(=O)C1=O > 351c9324d350ec8a $$$$ 157455 ROtclserve11150011232D 0 0.00000 0.000001060001 20 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 157455 > 35128-50-8 > CC(=O)OC[CH](Cl)[CH](Cl)CCl > 3fb689977b9fd09f $$$$ 157456 ROtclserve11150011232D 0 0.00000 0.000001060018 28 30 0 0 0 0 0 0 0 0 1 V2000 4.8461 -1.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -1.0196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3069 -0.2826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8069 0.5834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2978 1.6833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1297 0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0390 0.7174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5612 2.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -2.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -1.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 -0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 1.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 2.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7210 0.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3418 1.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6589 -0.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4622 -0.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 2.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 0.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 -1.2337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 157456 > 4728-34-1 > O[CH]1C[CH]2[CH]3CC[CH](C3)[CH]2[CH]1O > 2fdbc997206d4d96 $$$$ 157457 ROtclserve11150011232D 0 0.00000 0.000001060020 36 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 157457 > 15954-43-5 > C[CH](CC(O)=O)C1=CC=C(C=C1)C(C)(C)C > dde83acf9d6376ab $$$$ 157458 ROtclserve11150011232D 0 0.00000 0.000001060045 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 157458 > 19054-33-2 > O[CH]1CC[CH](O)[CH]2CCCC[CH]12 > 398c940e64217d05 $$$$ 157459 ROtclserve11150011232D 0 0.00000 0.000001060066 26 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 157459 > CCC[CH](CC)NC(N)=O > 2c7fa0324ccfaee8 $$$$ 157460 ROtclserve11150011232D 0 0.00000 0.000001060076 30 30 0 0 0 0 0 0 0 0 1 V2000 3.9411 2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 1.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 1.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 0.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 157460 > 20145-47-5 > CC1=C(C)C(C)(C=C)C(=C1C)C > a9d8e865b685ea77 $$$$ 157463 ROtclserve11150011232D 0 0.00000 0.000001060080 24 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 157463 > 54898-73-6 > NCC1CCC(CC1)C#N > 7e1802e8e03a5f92 $$$$ 157464 ROtclserve11150011232D 0 0.00000 0.000001060104 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5388 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5388 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4054 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -2.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -1.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 1.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 2.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 157464 > C[CH]1C(=C(C)[C]2(C)[CH](C)[C]12C)C > 21c58e6e0660255d $$$$ 157465 ROtclserve11150011232D 0 0.00000 0.000001060112 20 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 157465 > 35128-49-5 > CC(=O)O[CH](CCl)[CH](Cl)CCl > cc30c74c1b8b9597 $$$$ 157466 ROtclserve11150011232D 0 0.00000 0.000001060124 27 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 157466 > 13670-26-3 > CCOC(=O)N(CCCl)C(=O)CC > c27e178792bd1e81 $$$$ 157467 ROtclserve11150011232D 0 0.00000 0.000001060126 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 157467 > CCN(CC)C1=C(Cl)C=C(C)C=C1 > ba0a2c77b403081c $$$$ 157468 ROtclserve11150011232D 0 0.00000 0.000001060145 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 157468 > CCN(CC)C1=C(C)C=CC(=C1)Cl > a91ea4adeb26394f $$$$ 157469 ROtclserve11150011232D 0 0.00000 0.000001060165 82 84 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 25 35 1 0 0 0 0 34 36 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 M END > 157469 > 15459-04-8 > CC1=CC(=C(O)C(=C1)C(C)(C)C)CC2=C(C)C(=C(CC3=C(O)C(=CC(=C3)C)C(C)(C)C)C(=C2C)C)C > c92378aaf3ab5c90 $$$$ 157470 ROtclserve11150011232D 0 0.00000 0.000001060166 51 54 0 0 0 0 0 0 0 0 1 V2000 4.0981 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7181 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 157470 > 3360-72-3 > O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2)[CH](NC3=CC=CC=C3)C4=CC=NC=C4 > d830de88550995a9 $$$$ 157471 ROtclserve11150011232D 0 0.00000 0.000001060182 28 29 0 0 0 0 0 0 0 0 1 V2000 3.9538 0.3659 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 3.0878 0.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.1341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 -2.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.6729 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 3.8968 -2.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -3.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 0.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.3659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7904 3.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 4.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7685 3.5684 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 6.5994 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2685 2.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -0.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -1.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -2.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -2.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 2.4485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 1.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 2.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 1.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 1.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 16 14 1 0 0 0 0 8 6 1 0 0 0 0 16 18 1 0 0 0 0 8 10 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 157471 > O=[S](OC[CH]1CO[S](=O)O1)OC[CH]2CO[S](=O)O2 > afe6a35c4f8d3cf3 $$$$ 157472 ROtclserve11150011232D 0 0.00000 0.000001060194 46 45 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 M END > 157472 > 13438-11-4 > NCCCOCCOCCOCCOCCCN > d641e3efd55f0c8e $$$$ 157473 ROtclserve11150011232D 0 0.00000 0.000001060199 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 2.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -0.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 157473 > OCCO[CH]1CC[CH](O)[CH]2CCCC[CH]12 > e2f06759164f3c0e $$$$ 157474 ROtclserve11150011232D 0 0.00000 0.000001060220 34 36 0 0 0 0 0 0 0 0 1 V2000 8.0388 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 0.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0388 -0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0878 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6588 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 -1.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -1.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 0.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0295 -0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0295 0.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 -1.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5224 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 157474 > 13488-71-6 > C[C]12OCCN1C[CH](COC3=CC=CC=C3)O2 > b61d1561309d21ad $$$$ 157475 ROtclserve11150011232D 0 0.00000 0.000001060237 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 2.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -0.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 157475 > CCCCO[CH]1CC[CH](O)[CH]2CCCC[CH]12 > 315b8f132ea22005 $$$$ 157476 ROtclserve11150011232D 0 0.00000 0.000001060261 50 51 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 157476 > 17049-67-1 > ClCCCN(C(=O)N(CCCCl)C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > cf6b492e127d6e44 $$$$ 157477 ROtclserve11150011232D 0 0.00000 0.000001060276 28 29 0 0 0 0 0 0 0 0 1 V2000 4.8660 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.4821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7321 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 0.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -0.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -0.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4486 -0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2584 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2672 1.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1306 1.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1306 2.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 157477 > C=CC[CH]1O[CH]1CCC[CH]2CO2 > 2b5a17b7f5e2ebdd $$$$ 157478 ROtclserve11150011232D 0 0.00000 0.000001060286 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4921 1.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 2.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 1.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4647 3.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8805 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 0.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.6123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 0.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 3.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 4.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 3.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2133 2.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0094 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 4 15 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 157478 > 14037-24-2 > O=C(NC1=CC=CC=C1)C=C2OCCN2C(=O)NC3=CC=CC=C3 > e3a22723f1850371 $$$$ 157479 ROtclserve11150011232D 0 0.00000 0.000001060288 41 42 0 0 0 0 0 0 0 0 1 V2000 5.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 157479 > C[C]1(CCN=C(CCN2CCCCC2)O1)C=C > b1f8b0f2bae15d8a $$$$ 157480 ROtclserve11150011232D 0 0.00000 0.000001060301 47 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8722 3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8722 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 157480 > CCOC(=O)C(CCC1=NCC[C](C)(O1)C=C)C(=O)OCC > e3075ea86db09a60 $$$$ 157481 ROtclserve11150011232D 0 0.00000 0.000001060312 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 157481 > 5292-23-9 > C[CH](CC(O)=O)C1=CC=C(Cl)C=C1 > 9f6ae891a1007637 $$$$ 157482 ROtclserve11150011232D 0 0.00000 0.000001060336 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 157482 > 15954-41-3 > C[CH](CC(O)=O)C1=CC=C(F)C=C1 > 8a87c064e04eec4b $$$$ 157483 ROtclserve11150011232D 0 0.00000 0.000001060360 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 157483 > 15954-52-6 > CCCC[CH](CC(O)=O)C1=CC=C(Cl)C=C1 > 5ef8d5b332293680 $$$$ 157484 ROtclserve11150011232D 0 0.00000 0.000001060370 36 37 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9821 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 3.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 6 2 1 14 1 17 -1 21 1 23 -1 24 -1 M END > 157484 > CC1=CC=C(NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C=C1C > b1b60f1c9d9427bf $$$$ 157485 ROtclserve11150011232D 0 0.00000 0.000001060374 36 37 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9821 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 3.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 4 23 1 0 0 0 0 22 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M CHG 6 6 1 9 -1 10 1 14 -1 17 1 19 -1 M END > 157485 > CC1=CC(=C(NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C=C1)C > b40546b292b5fc92 $$$$ 157486 ROtclserve11150011232D 0 0.00000 0.000001060383 33 34 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9821 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 6 2 1 13 1 16 -1 20 1 22 -1 23 -1 M END > 157486 > 16552-38-8 > CC1=CC(=CC=C1)NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > e455c111f14650c0 $$$$ 157487 ROtclserve11150011232D 0 0.00000 0.000001060387 30 31 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.9821 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9821 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 M CHG 6 2 1 13 1 16 -1 20 1 22 -1 23 -1 M END > 157487 > 34749-63-8 > [O-][N+](=O)C1=CC(=C(NC2=CC=C(Cl)C=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O > e15b4348f06386db $$$$ 157488 ROtclserve11150011232D 0 0.00000 0.000001060392 33 34 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9821 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 3.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 6 2 1 13 1 16 -1 20 1 22 -1 23 -1 M END > 157488 > 16552-37-7 > CC1=CC=C(NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C=C1 > 0946a014de471595 $$$$ 157489 ROtclserve11150011232D 0 0.00000 0.000001060395 16 16 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 157489 > 6393-17-5 > IC1=CC=C(NC=O)C=C1 > 71bf268f47de0202 $$$$ 157490 ROtclserve11150011232D 0 0.00000 0.000001060397 34 35 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.4151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9641 -2.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.5490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.4151 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9641 -0.5490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 4.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 4.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 4.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M CHG 6 2 1 14 1 17 -1 21 1 23 -1 24 -1 M END > 157490 > CSC1=CC=C(NC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C=C1 > 65dad6dbe1cc3c2d $$$$ 157491 ROtclserve11150011232D 0 0.00000 0.000001060402 28 29 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 13 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 4 1 -1 2 1 18 1 20 -1 M END > 157491 > 4603-74-1 > [O-][N+](=O)C1=CC(=C(NC2=CC=C(Br)C=C2)C=C1)[N+]([O-])=O > 99204a1b92521806 $$$$ 157492 ROtclserve11150011232D 0 0.00000 0.000001060407 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 157492 > CSC1=CC=C(C=C1)N=CC=CC2=CC=CC=C2 > 8c7e790f2ddde8e9 $$$$ 157493 ROtclserve11150011232D 0 0.00000 0.000001060412 28 29 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M CHG 1 2 1 M END > 157493 > 26506-24-1 > C[N+]1=C(C=CC=C1)C=CC2=NC=CC=C2 > 9c8aa2c07922846b $$$$ 157494 ROtclserve11150011232D 0 0.00000 0.000001060416 28 29 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 4 2 1 17 1 19 -1 20 -1 M END > 157494 > 16220-58-9 > [O-][N+](=O)C1=CC(=C(NC2=CC(=CC=C2)Cl)C=C1)[N+]([O-])=O > 7fdf848be0060974 $$$$ 157495 ROtclserve11150011232D 0 0.00000 0.000001060422 38 40 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 157495 > [O-][N+](=O)C1=C(C=CC=C1)C(=O)NN=CC2=CC3=C(CCC3)C=C2 > 12950219a53937ea $$$$ 157496 ROtclserve11150011232D 0 0.00000 0.000001060431 45 48 0 0 0 0 0 0 0 0 1 V2000 5.3351 1.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 4.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 4.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 4.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 4.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7332 4.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7332 2.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 0.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -0.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -4.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -4.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -2.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -3.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 1.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 5.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 2.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8199 5.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2689 4.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2689 2.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8199 1.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 -0.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -1.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -5.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -4.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -4.7465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -5.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -3.9578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -3.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 157496 > O=C(CC1=C2C=CC=CC2=CC=C1)NN=CC3=CC4=C(CCC4)C=C3 > 8c212ea0421d73cf $$$$ 157497 ROtclserve11150011232D 0 0.00000 0.000001060456 43 46 0 0 0 0 0 0 0 0 1 V2000 5.3351 1.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 0.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -0.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -2.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -4.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7992 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7992 2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 3.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 3.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 -0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -3.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -2.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -3.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -4.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -4.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -4.8044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -4.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6860 3.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 3.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 1.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6860 0.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 3.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 3.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 157497 > OC1=CC2=C(C=CC=C2)C=C1C(=O)NN=CC3=CC4=C(CCC4)C=C3 > bdd5ba88e90b98fe $$$$ 157498 ROtclserve11150011232D 0 0.00000 0.000001060464 38 40 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0099 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0099 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > 157498 > [O-][N+](=O)C1=CC=CC(=C1)C(=O)NN=CC2=CC3=C(CCC3)C=C2 > c3a485145a4ad1fe $$$$ 157499 ROtclserve11150011232D 0 0.00000 0.000001060473 68 73 0 0 0 0 0 0 0 0 1 V2000 11.3241 2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 -4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 -3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 1.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 3.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 3.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 0.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 -5.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 -5.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 -4.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4697 -3.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2986 -3.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 20 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 4 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 157499 > C1CC2=CC=C(C=NN=C(C3=CC=CC=C3)C(=NN=CC4=CC5=C(CCC5)C=C4)C6=CC=CC=C6)C=C2C1 > b4b7045a03876b3a $$$$ 157500 ROtclserve11150011232D 0 0.00000 0.000001060481 45 48 0 0 0 0 0 0 0 0 1 V2000 11.3241 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 10 12 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 157500 > C1CC2=CC=C(C=NN=C(C3=CC=CC=C3)C4=CC=CC=C4)C=C2C1 > 21441135f6a3b099 $$$$ 157501 ROtclserve11150011232D 0 0.00000 0.000001060493 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157501 > O=CNN=CC1=CC2=C(CCC2)C=C1 > 80485cd8b2382f52 $$$$ 157502 ROtclserve11150011232D 0 0.00000 0.000001060497 38 40 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 -2.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0099 -2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0099 -0.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 2 15 1 21 -1 M END > 157502 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)NN=CC2=CC3=C(CCC3)C=C2 > 4421837265eb4a01 $$$$ 157503 ROtclserve11150011232D 0 0.00000 0.000001060501 21 20 0 0 0 0 0 0 0 0 1 V2000 5.0981 -0.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 157503 > 5077-53-2 > OC(=O)CC(O)(CC(O)=O)C(O)=O > b84021bc6faa3f58 $$$$ 157504 ROtclserve11150011232D 0 0.00000 0.00000116273 73747-22-5 31 30 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.0000 0.0000 As 0 5 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 9 10 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 M CHG 2 2 1 11 -1 M END > 157504 > 73747-22-5 > C[NH+](C)CC1=CC=CC=C1.F[As-](F)(F)(F)(F)F > 3ea9f0953aa57da2 $$$$ 157505 ROtclserve11150011232D 0 0.00000 0.000001060512 41 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 157505 > CCOC(=O)C(C=NC1=CC=C(C=C1)S(N)(=O)=O)C(=O)OCC > e042ec092a15813a $$$$ 157506 ROtclserve11150011232D 0 0.00000 0.000001060533 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 157506 > C[CH](CC1=CC=CC=C1)N(C)C(=O)C2=CC=CC=C2 > cb617d78744c1f74 $$$$ 157507 ROtclserve11150011232D 0 0.00000 0.000001060557 40 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 157507 > CC1=CC(=C(C(=C1)C)C(=O)OC2=CC3=C(C=CC=C3)C=C2)C > 70e757c56b4e55ed $$$$ 157508 ROtclserve11150011232D 0 0.00000 0.000001060559 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 157508 > CCOC(=O)[CH](C)C(C1=CC=CC=C1)C2=CC=CC=C2 > 421872131b3ef175 $$$$ 157509 ROtclserve11150011232D 0 0.00000 0.00000116278 23000-65-9 15 16 0 0 0 0 0 0 0 0 2 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 Hg 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 M RAD 1 7 2 M END > 157509 > 23000-65-9 > Cl[Hg]1OC(=O)C2=C1C=CC=C2 > d3222bc5875bba70 $$$$ 157510 ROtclserve11150011232D 0 0.00000 0.000001060566 63 63 0 0 0 0 0 0 0 0 1 V2000 8.1340 1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -1.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 -0.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0826 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5369 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3100 1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4631 1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -0.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -1.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 1.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -0.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 1.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 2.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 3.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5524 -1.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8810 -1.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6246 -2.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -3.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 -3.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4352 -3.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1065 -3.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3754 -2.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1190 -1.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 2.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2690 2.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4221 3.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6540 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2554 1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 M END > 157510 > CCCCCCCCCC(C1CCCC1)(C(=O)OCC)C(=O)OCC > e238507442c53f6e $$$$ 157511 ROtclserve11150011232D 0 0.00000 0.000001060572 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 157511 > 61308-51-8 > CC1=CC=C(C=C1)N2CCCOC2=O > 2185c7ed9a117e78 $$$$ 157512 ROtclserve11150011232D 0 0.00000 0.000001060573 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8679 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 0.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 1.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1759 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4061 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5600 1.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 157512 > CC1=CC=C(C[CH]2CC(=O)C3=C(C=CC=C3)C2=O)C=C1 > 344d1b923de3c009 $$$$ 157513 ROtclserve11150011232D 0 0.00000 0.000001060595 37 39 0 0 0 0 0 0 0 0 1 V2000 8.3733 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 1.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 2.1639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8532 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9278 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1132 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 3.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -2.4239 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 -2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 1.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 3.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 2.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -0.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 3.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 3.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 0.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 0.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 -2.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 8 11 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 157513 > O[As](O)(=O)C1=CC=C(C=C1)N2[CH](CC(=O)C2=O)C3=CC=C(Br)C=C3 > f64fce0635c25391 $$$$ 157514 ROtclserve11150011232D 0 0.00000 0.000001060612 60 63 0 0 0 0 0 0 0 0 2 V2000 12.4085 0.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 0.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7366 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 3.2876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9617 2.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 4.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 3.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4905 -4.2809 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5021 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6419 -2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6535 -1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3507 -4.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6188 -4.7709 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3739 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -3.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 3.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.4305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3200 4.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1014 -3.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1202 -1.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9072 -3.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9259 -1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 6 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 4 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 2 39 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 31 34 1 0 0 0 0 24 27 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 3 44 1 0 0 0 0 7 45 1 0 0 0 0 11 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 34 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 42 59 1 0 0 0 0 43 60 1 0 0 0 0 M CHG 2 35 1 41 -1 M END > 157514 > OC1=C(N=NC2=CC=C(C=C2)[As](O)(O)=O)C(=CC3=CC(=CC(=C13)NC(=O)C4=CC=C(C=C4)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O > c447b8d0619f93f9 $$$$ 157515 ROtclserve11150011232D 0 0.00000 0.000001060617 45 48 0 0 0 0 0 0 0 0 1 V2000 9.1279 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6783 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8660 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 10.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8455 -0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7917 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6577 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5238 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5238 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6577 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7917 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8455 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 1.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6793 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3695 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 -2.2844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0965 -0.3604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3081 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6577 -0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0607 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0607 -2.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6577 -3.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 14 15 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 26 27 1 0 0 0 0 17 18 1 0 0 0 0 16 17 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 157515 > O=S(=O)(O[Hg]C[CH]1CC2=CC=CC=C2O1)O[Hg]C[CH]3CC4=CC=CC=C4O3 > e0fd46b84c2d5aab $$$$ 157516 ROtclserve11150011232D 0 0.00000 0.000001060642 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 157516 > CN(C)[CH]1CCC[CH](C1)OC(=O)C2=CC=CC=C2 > 0468def08db41ef6 $$$$ 157517 ROtclserve11150011232D 0 0.00000 0.000001060657 37 40 0 0 0 0 0 0 0 0 1 V2000 3.0215 0.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 -0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 -1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 0.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 1.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 3.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 3.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -2.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -2.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4024 -1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0463 0.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -3.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 -3.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -1.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 157517 > 20685-09-0 > CC1=C(C=CC=C1)C2(O)C3=C(C=CC=C3)C4=CC=CC=C24 > 9e69abc597c6a85b $$$$ 157518 ROtclserve11150011232D 0 0.00000 0.000001060659 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > 157518 > ClC(Cl)(Cl)C1=CC(=O)CC(=O)O1 > d0425936a517bb2b $$$$ 157519 ROtclserve11150011232D 0 0.00000 0.000001060667 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 157519 > 93270-42-9 > CCOC(=N)CC1=CC(=C(OC)C(=C1)OC)OC > 0b87abaeacd7b403 $$$$ 157520 ROtclserve11150011232D 0 0.00000 0.000001060670 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 5 20 2 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 157520 > CC(=O)CC1=NC(=NC(=N1)N)NC2=CC(=C(Cl)C=C2)Cl > 8e3fd69b7e2151b6 $$$$ 157521 ROtclserve11150011232D 0 0.00000 0.000001060695 33 35 0 0 0 0 0 0 0 0 1 V2000 7.2067 1.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.2797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -1.8008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 1.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 0.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 157521 > 17620-27-8 > COC1=CC2=C(NC3=C(C=CC(=C3)Cl)[CH]2CO)C=C1 > c07fa5e06f8c47aa $$$$ 157522 ROtclserve11150011232D 0 0.00000 0.000001060707 34 35 0 0 0 0 0 0 0 0 1 V2000 5.0981 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 2.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 157522 > 27398-41-0 > CC(C)=C(C1=CC=C(Cl)C=C1)C2=C(N)N=CN=C2N > 754f7f26b6decfd1 $$$$ 157523 ROtclserve11150011232D 0 0.00000 0.000001060709 41 43 0 0 0 0 0 0 0 0 2 V2000 2.0000 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 2 14 1 19 -1 M END > 157523 > CC1=CC=C(C=C1Cl)N2CCN(CC2)C3=CC=C(C=C3)[N+]([O-])=O > ea3a73ad008b0e09 $$$$ 157524 ROtclserve11150011232D 0 0.00000 0.00000116293 999-99-9 60 62 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -1.9265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -3.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -3.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6594 -1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6594 -4.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6032 -2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6032 -3.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.7711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6522 -1.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6522 -4.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1389 -2.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1389 -3.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 13 15 1 0 0 0 0 19 21 1 0 0 0 0 26 29 2 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 157524 > 999-99-9 > CCN(CC)CCCC(C)NC(C1=CC2=C(OC3=CC=CC=C3S2)C=C1)P(O)=O > dae7fc7120fbe864 $$$$ 157525 ROtclserve11150011232D 0 0.00000 0.000001060720 63 65 0 0 0 0 0 0 0 0 1 V2000 3.7321 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 4.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.2086 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 14 30 1 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 157525 > 38923-15-8 > CCCCN(CCCC)C[CH](O)C1=C2C=C(Cl)C=C(Cl)C2=NC(=C1)CC3=CC=CC=C3 > 4d410344bf427793 $$$$ 157526 ROtclserve11150011232D 0 0.00000 0.000001060745 54 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 1.2846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -1.7741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 157526 > 38501-34-7 > CCCCN(CCCC)C[CH](O)C1=CC(=C2C=C(Cl)C=C(Cl)C2=N1)OC > 34351d930a043352 $$$$ 157527 ROtclserve11150011232D 0 0.00000 0.000001060760 41 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 6 7 1 0 0 0 0 12 15 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 157527 > 34328-11-5 > CNC(NC)=NN=C(C1=CC=C(Br)C=C1)C2=CC=C(C=C2)C(F)(F)F > f8d7ed6cb41784c4 $$$$ 157528 ROtclserve11150011232D 0 0.00000 0.000001060766 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 157528 > 15996-64-2 > NC(=N)NN=CC1=CC2=C(C=CC=C2)C=C1 > d0cb346c6c8be612 $$$$ 157529 ROtclserve11150011232D 0 0.00000 0.000001060770 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 157529 > NC(=N)NN=CC1=C2C=CC=CC2=CC=C1 > 52220a1af313f300 $$$$ 157530 ROtclserve11150011232D 0 0.00000 0.000001060772 53 55 0 0 0 0 0 0 0 0 1 V2000 6.0310 -3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 -2.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 -2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 -2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -4.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -3.8988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0605 -4.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 0.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 2.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 5.1012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.2272 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0932 4.1012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.2272 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 0.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 -0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 -3.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6416 -3.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -2.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 -3.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1851 -2.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 -2.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 -1.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -4.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -5.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -3.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -3.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -2.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 -3.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 -3.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -5.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 -4.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -5.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -5.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 2.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9582 3.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7641 2.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 14 27 2 0 0 0 0 16 28 1 0 0 0 0 5 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 157530 > 51387-17-8 > CCN1CC[CH](CNC2=CC(=NC(=N2)NC(=N)NC3=CC(=C(Cl)C=C3)Cl)C)C1 > ef52595698d21463 $$$$ 157531 ROtclserve11150011232D 0 0.00000 0.000001060797 60 62 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 1 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 29 31 1 0 0 0 0 19 32 2 0 0 0 0 21 33 1 0 0 0 0 5 33 2 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 20 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 157531 > 51474-73-8 > CCN(CC)CC1=CC(=CC=C1O)NC2=CC(=NC(=N2)NC(=N)NC3=CC(=CC(=C3)Cl)Cl)C > 0cb2c98fba2e4c2a $$$$ 157532 ROtclserve11150011232D 0 0.00000 0.000001060811 53 55 0 0 0 0 0 0 0 0 1 V2000 7.7631 0.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 0.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 -3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 -2.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -4.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -3.8988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0605 -4.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 -2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 -0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 -2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 2.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 5.1012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.2272 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2272 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0932 2.1012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 -3.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6416 -3.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -2.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -4.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -5.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -3.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -3.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -2.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 -3.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 -3.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -5.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 -4.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -5.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -5.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 -3.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1851 -2.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 -2.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 -1.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 2.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9582 3.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7641 3.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 4 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 157532 > 51387-52-1 > CCN1CC[CH](CNC2=NC(=NC(=C2)C)NC(=N)NC3=CC(=CC(=C3)Cl)Cl)C1 > b7a13f31b5c1ae8d $$$$ 157533 ROtclserve11150011232D 0 0.00000 0.000001060836 50 52 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 13 26 2 0 0 0 0 15 27 1 0 0 0 0 5 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 157533 > 51474-68-1 > CC1=NC(=NC(=C1)NCC2CCNCC2)NC(=N)NC3=CC(=C(Cl)C=C3)Cl > 874500551bc25d03 $$$$ 157534 ROtclserve11150011232D 0 0.00000 0.000001060861 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 157534 > CC(C)NC1=C(C)C(=C(C)C=C1C)N > ba95668b8e5313c6 $$$$ 157536 ROtclserve11150011232D 0 0.00000 0.000001060864 75 77 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 2 0 0 0 0 30 31 1 0 0 0 0 15 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 10 33 1 0 0 0 0 33 34 1 0 0 0 0 2 35 2 0 0 0 0 2 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > 157536 > CCOC(=O)CN(C1=C(C)C(=C(C)C=C1C)N(CC(=O)OCC)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3 > f8314c3209c5d2b2 $$$$ 157537 ROtclserve11150011232D 0 0.00000 0.000001060874 74 77 0 0 0 0 0 0 0 0 1 V2000 5.5201 3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 8.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 7.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 6.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 5.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 5.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -7.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -6.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -5.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -8.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -5.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 3.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 4.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 4.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 3.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 5.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 8.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 9.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 8.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 7.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 7.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -4.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -3.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 -7.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -7.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -8.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -9.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 -8.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -5.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -3.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -4.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 29 32 2 0 0 0 0 23 33 1 0 0 0 0 33 34 2 0 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 24 36 2 0 0 0 0 36 37 1 0 0 0 0 22 37 2 0 0 0 0 14 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 15 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 21 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 157537 > CCOC(=O)C1=C(C)N(C(=C1)C)C2=C(C)C=C(C=C2)C3=CC=C(N4C(=CC(=C4C)C(=O)OCC)C)C(=C3)C > 7cccdb5220ce0785 $$$$ 157538 ROtclserve11150011232D 0 0.00000 0.000001060884 23 23 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 157538 > CCOC(=O)C1=C(I)C(=CC=C1)[N+]([O-])=O > 9ffc96feb91790c6 $$$$ 157539 ROtclserve11150011232D 0 0.00000 0.000001060888 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0570 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -0.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > 157539 > 24482-78-8 > CC[CH](O)[CH]1CCCO1 > 33fb86f85b9b412e $$$$ 157540 ROtclserve11150011232D 0 0.00000 0.000001060892 30 31 0 0 0 0 0 0 0 0 2 V2000 6.9641 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5841 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 157540 > CC1=CC=CC(=C1C2=C(C=CC=C2)C(O)=O)[N+]([O-])=O > 9e065ed08a316d32 $$$$ 157541 ROtclserve11150011232D 0 0.00000 0.000001060896 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 157541 > 2401-22-1 > CC1=CC(=C(Cl)C=C1)I > 16f2ae31872dfa42 $$$$ 157542 ROtclserve11150011232D 0 0.00000 0.000001060897 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 157542 > OC(=O)C(OC1=C(O)C=CC=C1)C(O)=O > d27ff360f39f7334 $$$$ 157543 ROtclserve11150011232D 0 0.00000 0.000001060922 39 38 0 0 0 0 0 0 0 0 1 V2000 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 13 1 0 0 0 0 4 10 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 157543 > 89264-65-3 > CCOP(=O)(OCC)[CH](C(C)C)N(C)C > 9c205e16375b7714 $$$$ 157544 ROtclserve11150011232D 0 0.00000 0.000001060924 54 53 0 0 0 0 0 0 0 0 1 V2000 5.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3397 2.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 2.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8521 2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 2.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 4 22 1 0 0 0 0 4 19 1 0 0 0 0 6 11 1 0 0 0 0 6 8 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 157544 > 65683-65-0 > CCOC(=O)[CH](CCP(=O)(OCC)OCC)P(=O)(OCC)OCC > ca486768234b7059 $$$$ 157545 ROtclserve11150011232D 0 0.00000 0.000001060941 46 45 0 0 0 0 0 0 0 0 1 V2000 4.5000 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 18 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 157545 > COC(=O)CC[CH](C(=O)OC)P(=O)(OC(C)C)OC(C)C > 48c09ddc87c271b4 $$$$ 157546 ROtclserve11150011232D 0 0.00000 0.000001060950 40 41 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 157546 > 25347-44-8 > OC(=O)C[CH]([CH](CC(O)=O)C1=CC=CC=C1)C2=CC=CC=C2 > 240cc34ac06d7573 $$$$ 157547 ROtclserve11150011232D 0 0.00000 0.000001060958 54 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 157547 > COC(=O)C[CH]([CH](CC(=O)OC)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 > e2a07af477e02966 $$$$ 157548 ROtclserve11150011232D 0 0.00000 0.000001060963 21 21 0 0 0 0 0 0 0 0 1 V2000 6.4142 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 -1.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9511 -0.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 0.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 1.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 1.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 2 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 157548 > 40015-60-9 > CC(=O)OCC1CCC1 > c18052b88b995aab $$$$ 157549 ROtclserve11150011232D 0 0.00000 0.000001060976 16 16 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 157549 > 49676-92-8 > BrC1=C(Br)CCCC1 > 83d221e759b17a95 $$$$ 157550 ROtclserve11150011232D 0 0.00000 0.00000116318 999-99-9 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2500 0.0000 I 0 4 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M RAD 1 1 2 M END > 157550 > 999-99-9 > OC(=O)C1CCCCC1[I]C2=CC=CC=C2 > eca3e24cb0c8921c $$$$ 157551 ROtclserve11150011232D 0 0.00000 0.000001060977 24 24 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 M CHG 1 2 1 M END > 157551 > 14002-58-5 > CC1=CC(=[N+](C)C(=C1)C)C > 4da016ebb4d50fef $$$$ 157552 ROtclserve11150011232D 0 0.00000 0.000001060978 28 29 0 0 0 0 0 0 0 0 2 V2000 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 1 5 1 M END > 157552 > 23662-66-0 > CC1=CC=[N+](CC2=CC=CC=C2)C=C1 > 6bb3c8d9d397fef5 $$$$ 157553 ROtclserve11150011232D 0 0.00000 0.000001060986 51 52 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1340 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.7321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -3.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 3.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 4.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 3.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 2 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M CHG 1 19 1 M END > 157553 > CC(=O)CC[C]1(CC[C](C)(O)[CH](C1)C(C)=O)C2=CC=[N+](C)C=C2 > 2c2b0e3dbad493aa $$$$ 157554 ROtclserve11150011232D 0 0.00000 0.000001061002 45 45 0 0 0 0 0 0 0 0 1 V2000 9.7942 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 12 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 10 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 157554 > N#CCCC(CCC#N)C1=NC(=CC=C1)C(CCC#N)CCC#N > 2f6bacd458609018 $$$$ 157555 ROtclserve11150011232D 0 0.00000 0.00000116323 999-99-9 45 46 0 0 0 0 0 0 0 0 3 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 3 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 7 10 2 0 0 0 0 14 17 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M RAD 1 5 2 M END > 157555 > 999-99-9 > CC1=[O+][Cu]2([O+]=C(C)C1CCC#N)[O+]=C(C)C(CCC#N)C(=[O+]2)C > a6850e56228f672c $$$$ 157556 ROtclserve11150011232D 0 0.00000 0.000001061021 23 22 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 157556 > 617-26-5 > CC[CH](CCC(O)=O)C(O)=O > a45a1c7eaddc3a57 $$$$ 157557 ROtclserve11150011232D 0 0.00000 0.000001061046 33 32 0 0 0 0 0 0 0 0 1 V2000 5.9641 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -2.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 0.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 157557 > 10444-11-8 > CCOC(=O)C(C)(CCC#N)C(=O)OCC > 888161a0a81f8325 $$$$ 157558 ROtclserve11150011232D 0 0.00000 0.000001061049 38 39 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0570 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -2.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -3.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -2.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 0.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 3.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 2 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M CHG 1 6 1 M END > 157558 > CC(=CC(C)=[N+]1CCCC1)N2CCCC2 > 145f53f9ad260cbf $$$$ 157559 ROtclserve11150011232D 0 0.00000 0.000001061051 38 38 0 0 0 0 0 0 0 0 1 V2000 6.3660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 2.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 2.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 2.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 2.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 157559 > CC(=O)C(CCC#N)(CCC#N)C(=O)NC1=CC=CC=C1 > 4e3e32b925651c77 $$$$ 157560 ROtclserve11150011232D 0 0.00000 0.000001061062 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 157560 > CCC[CH](CCC#N)C(=O)C1=CC=CC=C1 > 32370733950d6f18 $$$$ 157562 ROtclserve11150011232D 0 0.00000 0.000001061083 52 51 0 0 0 0 0 0 0 0 1 V2000 7.6962 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 -0.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 -0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 3 0 0 0 0 11 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 3 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 157562 > CCSC(C)(C)[C](C)(NN[C](C)(C#N)C(C)(C)SCC)C#N > 6d08c5a6e586a378 $$$$ 157563 ROtclserve11150011232D 0 0.00000 0.000001061084 26 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 157563 > 15112-52-4 > CCOC(=O)[CH](C(C)C)C(O)=O > 908223ddfddd40f7 $$$$ 157564 ROtclserve11150011232D 0 0.00000 0.000001061090 34 33 0 0 0 0 0 0 0 0 2 V2000 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 157564 > 90979-65-0 > CCOC(=O)C[CH](CC[N+]([O-])=O)C(=O)OCC > e1248c32ccfe360c $$$$ 157565 ROtclserve11150011232D 0 0.00000 0.000001061113 28 27 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 157565 > 53068-88-5 > CCOC(=O)CC[CH](C)C(C)=O > 132d3239ddba7efa $$$$ 157566 ROtclserve11150011232D 0 0.00000 0.000001061127 51 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 3 11 1 0 0 0 0 12 20 1 0 0 0 0 11 12 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 157566 > 747-80-8 > CB1N(B(C)N(B(C)N1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 742e8dfa062c993a $$$$ 157567 ROtclserve11150011232D 0 0.00000 0.000001061132 24 23 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 157567 > NC1=NC(=CC(=C1N)O)O.OS(O)(=O)=O > 5f99878bb1236e06 $$$$ 157568 ROtclserve11150011232D 0 0.00000 0.000001061133 24 25 0 0 0 0 0 0 0 0 1 V2000 7.2125 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 157568 > CC1=C2N=CC(=C(O)C2=CC=C1Cl)C(O)=O > b63cb26325a6061b $$$$ 157569 ROtclserve11150011232D 0 0.00000 0.000001061135 18 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > 157569 > 20099-89-2 > BrCC(=O)C1=CC=C(C=C1)C#N > 7500cca7aef811a8 $$$$ 157570 ROtclserve11150011232D 0 0.00000 0.000001061140 60 62 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -2.5241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 14 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 28 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 17 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 157570 > 31589-03-4 > CCCCN(CCCC)C[CH](O)C1=C(N=C2C=C(Cl)C=CC2=C1)C3=CC=C(Cl)C=C3 > 0c600fb8511d5e80 $$$$ 157571 ROtclserve11150011232D 0 0.00000 0.000001061156 51 54 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -2.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -1.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 -0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 157571 > 50503-69-0 > CC1=CC2=C(C=C(NC3=CC=C(Cl)C=C3)N=C2C=C1)[CH](O)[CH]4CCCCN4 > c15abf06d276535c $$$$ 157572 ROtclserve11150011232D 0 0.00000 0.000001061174 48 51 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 5 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 157572 > 50503-68-9 > O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)NC4=CC=C(Cl)C=C4 > b74e2b86cea99b4b $$$$ 157573 ROtclserve11150011232D 0 0.00000 0.000001061192 27 26 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > 157573 > 19549-89-4 > CCCCC(C)(C)C=C > bcdeaaffdbfb775a $$$$ 157574 ROtclserve11150011232D 0 0.00000 0.000001061197 22 21 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > 157574 > 756-02-5 > CC(=C)C(C)(C)C=C > ce41f06fde7c0b02 $$$$ 157575 ROtclserve11150011232D 0 0.00000 0.000001061211 25 26 0 0 0 0 0 0 0 0 1 V2000 3.7040 1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2731 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 0.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 1.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 157575 > OC1=C(C=CC=C1)C=N[CH]2CONC2=O > 37d8e91bd1265a7f $$$$ 157576 ROtclserve11150011232D 0 0.00000 0.000001061233 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 157576 > COC1=CC(=NC(=N1)OC)C(=O)N(C)C > 01671a69c619d02d $$$$ 157577 ROtclserve11150011232D 0 0.00000 0.000001061245 21 23 0 0 0 0 0 0 0 0 1 V2000 7.2785 1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2692 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -1.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 1.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5984 -1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 9 13 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > 157577 > 35188-02-4 > OC1=NC(=C2N=C3C=C(Br)C=NC3=NC2=N1)O > e1f696d77995fbf5 $$$$ 157578 ROtclserve11150011232D 0 0.00000 0.000001061246 23 24 0 0 0 0 0 0 0 0 1 V2000 2.2212 3.0784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 2.8572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6816 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 0.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 1.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -3.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -3.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -1.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -3.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -2.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -1.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 7 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 157578 > 27389-45-3 > CC1=CC(=CC=C1)C2=NN=C(O2)C(Cl)(Cl)Cl > 8c35f7dcb7ba0c80 $$$$ 157579 ROtclserve11150011232D 0 0.00000 0.000001061250 36 38 0 0 0 0 0 0 0 0 1 V2000 4.9811 1.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 0.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 0.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8532 -0.6780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6622 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 2.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 2.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 0.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -0.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -2.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 -1.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -3.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -2.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -3.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 -1.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -0.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 157579 > NC(=O)[CH]1[CH](C2=CC=CC=C2)C3(CCCC3)OC1=O > 394d5811f5d05c56 $$$$ 157580 ROtclserve11150011232D 0 0.00000 0.000001061271 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 157580 > 4919-34-0 > CCOC1=CC=C(CCC(O)=O)C=C1 > 82d11d3bbbdf9c86 $$$$ 157582 ROtclserve11150011232D 0 0.00000 0.000001061278 71 71 0 0 0 0 0 0 0 0 1 V2000 5.4921 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -6.3261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9511 -6.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 5.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 5.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 6.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5543 7.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5543 8.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -8.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -7.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -6.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -7.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4203 8.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -3.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -3.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -3.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -3.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -5.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -4.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -4.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -5.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -6.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 -1.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -2.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 -2.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -1.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -0.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 -0.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -0.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 -0.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 0.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1683 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5668 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 3.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4328 4.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 5.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2117 5.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9003 5.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2989 5.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4762 7.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 6.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7664 6.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1649 7.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3422 8.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9437 8.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -7.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -6.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7303 8.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9573 8.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1103 9.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 24 26 1 0 0 0 0 6 26 1 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 M END > 157582 > 53520-66-4 > CCCCCCCCCCCCCCCCCCCC[CH]1CC(=O)OC1=O > a58474f1c72f4f93 $$$$ 157583 ROtclserve11150011232D 0 0.00000 0.00000116349 999-99-9 44 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7023 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0823 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > 157583 > 999-99-9 > CC=CCCC(C)=C.CC=CCCC(C)=C > 73fdd49ba3d662fd $$$$ 157584 ROtclserve11150011232D 0 0.00000 0.000001061303 30 29 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 157584 > 19550-59-5 > COC(=O)[CH](C)CC=C(C)C(=O)OC > ee22dd776bc45f14 $$$$ 157585 ROtclserve11150011232D 0 0.00000 0.000001061315 16 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 157585 > 7318-67-4 > CC=CCC=C > 815a9de897221ba0 $$$$ 157586 ROtclserve11150011232D 0 0.00000 0.000001061324 19 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > 157586 > 31357-24-1 > CCC=CC=CC > f5398d4457b59746 $$$$ 157587 ROtclserve11150011232D 0 0.00000 0.00000116353 999-99-9 34 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 157587 > 999-99-9 > C=CCC=CC=C.C=CCC=CC=C > 21f205a13ce5be04 $$$$ 157588 ROtclserve11150011232D 0 0.00000 0.000001061347 26 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 157588 > 24648-33-7 > CC(=C)CC(C)=CC(C)=C > b14c1c32a2ff6c5a $$$$ 157589 ROtclserve11150011232D 0 0.00000 0.000001061372 30 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 157589 > 4984-01-4 > CC(C)CCC[CH](C)C=C > 591f1bad2365d7a8 $$$$ 157590 ROtclserve11150011232D 0 0.00000 0.000001061384 82 81 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8267 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2067 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 M END > 157590 > 5910-75-8 > CCCCCCCCCCCCCNCCCCCCCCCCCCC > 64d413ced7aade21 $$$$ 157591 ROtclserve11150011232D 0 0.00000 0.000001061390 28 29 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 2 1 21 -1 M END > 157591 > 322-75-8 > [O-][N+](=O)C1=C(OC2=CC=C(Cl)C=C2)C=CC(=C1)C(F)(F)F > 720f264d2090bbe0 $$$$ 157592 ROtclserve11150011232D 0 0.00000 0.000001061395 38 39 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 2 15 1 21 -1 M END > 157592 > CN(C)C1=CC(=C(C=CC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1)Cl > 15c8cc749d58e4a7 $$$$ 157593 ROtclserve11150011232D 0 0.00000 0.000001061396 30 31 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M CHG 2 13 1 19 -1 M END > 157593 > 88374-14-5 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)C=CC2=C(Cl)C=CC=C2Cl > dde2ed521b7ae9aa $$$$ 157594 ROtclserve11150011232D 0 0.00000 0.000001061398 28 30 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 1 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 157594 > C1OOC2=C1C=C(C=C2)C=NC3=CC=CC=C3 > c5f5da6c14ae1a4c $$$$ 157595 ROtclserve11150011232D 0 0.00000 0.000001061400 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 157595 > 21120-65-0 > CC1=CC=C(OC2=CC=C(C=C2)C(O)=O)C=C1 > 4d4094cd5b4fb42e $$$$ 157596 ROtclserve11150011232D 0 0.00000 0.000001061403 65 65 0 0 0 0 0 0 0 0 1 V2000 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 M END > 157596 > CCCCCCCCCCCCCCCCC1=C(C)N=CN(C)C1=O > d88952820deac058 $$$$ 157597 ROtclserve11150011232D 0 0.00000 0.000001061410 68 68 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 23 25 1 0 0 0 0 5 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 M END > 157597 > CCCCCCCCCCCCCCCCNC1=CC(=CC(=C1)C)C > b1675710d79720ef $$$$ 157598 ROtclserve11150011232D 0 0.00000 0.000001061418 31 32 0 0 0 0 0 0 0 0 2 V2000 5.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 8 11 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 15 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M CHG 2 13 1 18 -1 M END > 157598 > [O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)NNC2=CC=C(Br)C=C2 > cb1abcfd97c20b67 $$$$ 157599 ROtclserve11150011232D 0 0.00000 0.000001061431 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 157599 > 53399-18-1 > CC1=CC(=O)N(C=N1)C2=CC=CC=C2 > a062ac85c3e58e3d $$$$ 157600 ROtclserve11150011232D 0 0.00000 0.000001061433 32 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.0241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4976 -0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 -1.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -1.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3964 -1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 157600 > OC1=C2C=C(C=CC2=NC(=C1)C3=CC=CC=C3)S(O)(=O)=O > fabc602e7f691702 $$$$ 157601 ROtclserve11150011232D 0 0.00000 0.000001061438 16 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 157601 > 16732-66-4 > NNC1=C(Br)C=CC=C1 > 9e2d09352baf033a $$$$ 157602 ROtclserve11150011232D 0 0.00000 0.000001061439 39 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 8 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 157602 > CC1=C(C)C(=C(C)C(=C1)C)NCCCS(O)(=O)=O > a92265fe5771f403 $$$$ 157603 ROtclserve11150011232D 0 0.00000 0.000001061464 39 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 157603 > CCN(C(=S)C1=C(OC)C=CC=C1)C2=CC=CC(=C2)C > b2c884c83b2c52c2 $$$$ 157604 ROtclserve11150011232D 0 0.00000 0.000001061488 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 157604 > 67156-57-4 > CC1=CC(=C(NN)C=C1)Br > 697fd3c620ef1848 $$$$ 157605 ROtclserve11150011232D 0 0.00000 0.000001061489 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 157605 > 75541-61-6 > COC(=O)C1=C(C=CC=C1)N(C)C(=O)C2=CC=CC=C2 > 65fdd186aee4f082 $$$$ 157606 ROtclserve11150011232D 0 0.00000 0.000001061490 25 25 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157606 > CN(C)C1=C(C=C(C=C1)S(Cl)(=O)=O)[N+]([O-])=O > 6651617752636299 $$$$ 157607 ROtclserve11150011232D 0 0.00000 0.000001061503 16 16 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157607 > 10472-88-5 > NC1=C(C=C(F)C=C1Br)[N+]([O-])=O > c9728a32d8ced88f $$$$ 157608 ROtclserve11150011232D 0 0.00000 0.000001061504 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 157608 > CN(C)C1=CC(=C(N=NC2=C(Cl)C=CC(=C2)Cl)C(=C1)C)C > 426f3bb3591a93aa $$$$ 157609 ROtclserve11150011232D 0 0.00000 0.000001061507 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 157609 > CNC(=S)NN=CC1=CC2=C(CCC2)C=C1 > 18993450b9193a27 $$$$ 157610 ROtclserve11150011232D 0 0.00000 0.000001061511 35 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1439 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1439 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 157610 > OC(=O)C1=CC(=CC=C1)N=CC2=CC3=C(CCC3)C=C2 > 59a73b18424c6d03 $$$$ 157611 ROtclserve11150011232D 0 0.00000 0.000001061527 40 42 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3385 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9221 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3385 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0875 -2.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8759 -2.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3830 -1.5977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3830 -0.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8759 -0.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0875 0.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 15 22 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 157611 > OS(=O)(=O)C1=CC=C(C=C1)C(=O)NN=CC2=CC3=C(CCC3)C=C2 > fff25b68c6bcefba $$$$ 157612 ROtclserve11150011232D 0 0.00000 0.000001061539 44 45 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 7 11 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 157612 > COC1=C(OC)C(=CC(=C1)C=NN2C(=CC(=C(C#N)C2=O)C)C)OC > b120909e3611241d $$$$ 157613 ROtclserve11150011232D 0 0.00000 0.000001061552 49 53 0 0 0 0 0 0 0 0 1 V2000 6.5000 -4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 0.3178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6979 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 3.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6979 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -0.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4579 0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4579 2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -4.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.4341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -2.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 3.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 4.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 3.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 -0.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 -0.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8997 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8997 2.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 3.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.4341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -4.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 157613 > COC1=CC(=CC(=C1OC)OC)C2=NC3=C4C=CC=CC4=C5C=CC=CC5=C3N2 > ee2254ef87421056 $$$$ 157614 ROtclserve11150011232D 0 0.00000 0.000001061556 40 43 0 0 0 0 0 0 0 0 1 V2000 3.7427 -2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5321 0.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0694 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 -1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 -1.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 -2.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6056 -2.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1153 -1.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1185 -0.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6141 -0.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 0.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 157614 > CC(=O)N1[CH](OC(=O)C2=C1C=CC=C2)C3=CC4=C(CCC4)C=C3 > bf6b8911f6db88c9 $$$$ 157615 ROtclserve11150011232D 0 0.00000 0.000001061572 48 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 2.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7479 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7105 -1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0202 -1.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -1.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2356 -2.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 -3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8179 -4.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6648 -3.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 -1.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -2.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 3.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 16 19 1 0 0 0 0 11 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 157615 > CC(=O)CCC1=C(C)N=C(NC2=NC3=C(N2)C=C(C)C(=C3)C)N=C1C > f28c69030134d874 $$$$ 157616 ROtclserve11150011232D 0 0.00000 0.000001061595 54 55 0 0 0 0 0 0 0 0 1 V2000 6.3301 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 157616 > CCCCOC1=CC=C(C=C1)C(=O)NN=CC2=CC(=C(OC)C(=C2)OC)OC > 801b11b4a3fdb971 $$$$ 157617 ROtclserve11150011232D 0 0.00000 0.000001061602 66 68 0 0 0 0 0 0 0 0 1 V2000 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 33 34 1 0 0 0 0 25 34 1 0 0 0 0 17 21 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 10 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 157617 > COC1=C(OC)C(=CC(=C1)C=NN2CCN(CC2)N=CC3=CC(=C(OC)C(=C3)OC)OC)OC > 0948476cbb1f7808 $$$$ 157618 ROtclserve11150011232D 0 0.00000 0.000001061605 50 54 0 0 0 0 0 0 0 0 1 V2000 5.2369 -3.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 0.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -1.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8426 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4262 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8426 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8964 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8964 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0303 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0303 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 3.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 -0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3800 -0.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5916 -0.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8871 -2.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8871 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5916 -3.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3800 -2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0303 -0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0303 -3.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6274 -2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 2.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 3.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 0.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 0.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 0.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 157618 > N#CC1=C(OC(=C1C2=CC=CC=C2)C3=CC=CC=C3)N=CC4=CC5=C(CCC5)C=C4 > ccbee57f94b068e0 $$$$ 157619 ROtclserve11150011232D 0 0.00000 0.000001061608 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 12 1 17 -1 M END > 157619 > CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O > 05959e5ad0e0dd81 $$$$ 157620 ROtclserve11150011232D 0 0.00000 0.000001061624 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 157620 > 51304-65-5 > CC1=C(Cl)C=C(NN)C=C1 > fa5f59c47cf69983 $$$$ 157621 ROtclserve11150011232D 0 0.00000 0.000001061626 54 56 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 2 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 157621 > 56077-38-4 > CN(C1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=C(C)C=C2)S(=O)(=O)C3=CC=C(C)C=C3 > 861b635950b278f2 $$$$ 157622 ROtclserve11150011232D 0 0.00000 0.000001061651 76 76 0 0 0 0 0 0 0 0 1 V2000 19.3205 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0515 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1855 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2424 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8439 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9405 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7005 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 3 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 M END > 157622 > CCCCCCCCCCCCCCCCOC1=C(NC(=O)CC(C)=O)C=C(C=C1)C(O)=O > 1e6ae3fc207d3e1e $$$$ 157623 ROtclserve11150011232D 0 0.00000 0.000001061657 54 55 0 0 0 0 0 0 0 0 1 V2000 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 5.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 21 27 1 0 0 0 0 17 28 1 0 0 0 0 28 29 2 0 0 0 0 14 29 1 0 0 0 0 10 13 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 157623 > CCCCN(CCCCS(O)(=O)=O)C1=CC=C(C=C1)N=NC2=C(Cl)C=CC(=C2)Cl > ac43b25cb10281b0 $$$$ 157624 ROtclserve11150011232D 0 0.00000 0.000001061666 31 32 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 17 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 M CHG 2 15 1 20 -1 M END > 157624 > [O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)NNC2=C(Cl)C=C(Cl)C=C2Cl > 224f569acb72b393 $$$$ 157625 ROtclserve11150011232D 0 0.00000 0.000001061679 42 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 157625 > COC1=CC=C(C=C1)C(=S)N(CC(C)C)C2=CC=CC=C2 > 0392c3a396fc2496 $$$$ 157626 ROtclserve11150011232D 0 0.00000 0.000001061692 80 81 0 0 0 0 0 0 0 0 1 V2000 2.8660 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 9 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M END > 157626 > CCCCCCCCCCCCCCCCNS(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)N > 4a751d32cfaff494 $$$$ 157627 ROtclserve11150011232D 0 0.00000 0.000001061705 34 35 0 0 0 0 0 0 0 0 2 V2000 6.4641 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 18 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 M CHG 2 16 1 21 -1 M END > 157627 > [O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)NNC2=CC(=CC=C2)C(F)(F)F > 57e9c6f14789ddda $$$$ 157628 ROtclserve11150011232D 0 0.00000 0.000001061713 26 27 0 0 0 0 0 0 0 0 1 V2000 4.6144 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157628 > C[CH]1CC(=O)C2=C(N1C)C(=CC=C2)Cl > 2d63b26e8b5932e5 $$$$ 157629 ROtclserve11150011232D 0 0.00000 0.000001061718 91 91 0 0 0 0 0 0 0 0 2 V2000 8.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 2 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 32 38 2 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 84 1 0 0 0 0 26 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 27 88 1 0 0 0 0 31 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 M CHG 2 29 1 34 -1 M END > 157629 > CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O > 314e8d76f88c1ed6 $$$$ 157630 ROtclserve11150011232D 0 0.00000 0.000001061728 31 32 0 0 0 0 0 0 0 0 2 V2000 5.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M CHG 2 13 1 18 -1 M END > 157630 > 56049-58-2 > [O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)NNC2=CC(=CC=C2)Cl > fe6aff6359f5f26f $$$$ 157631 ROtclserve11150011232D 0 0.00000 0.000001061741 76 77 0 0 0 0 0 0 0 0 1 V2000 2.8660 7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 9.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 8.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 9.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 9.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 6.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 7.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 M END > 157631 > CCCCCCCCCCCCCCCCOC1=C(Cl)C=C(C=C1)C(=S)N2CCOCC2 > 342471df4c082d70 $$$$ 157632 ROtclserve11150011232D 0 0.00000 0.000001061749 41 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 21 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 157632 > COC(=O)CN(C(=O)C1=CC=C(OC(C)=O)C=C1)C2=CC=CC=C2 > 51ea1a68c499d18f $$$$ 157633 ROtclserve11150011232D 0 0.00000 0.000001061756 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 157633 > COC(=O)CN(C(=S)C1=CC=CC=C1)C2=CC=CC=C2 > 688c5d8d2b67488b $$$$ 157634 ROtclserve11150011232D 0 0.00000 0.000001061774 99102 0 0 0 0 0 0 0 0 1 V2000 16.7224 7.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 6.7327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.3564 5.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 8.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 8.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 10.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 8.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4824 10.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3885 9.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3885 8.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4824 8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 7.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 4.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 2.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 6.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 10.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 10.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 8.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4752 10.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9242 10.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9242 8.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4752 7.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 5.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 6.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 7.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -5.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -5.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -5.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -7.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -6.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -6.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -7.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -8.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -8.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -8.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -10.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -9.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -9.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -10.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -10.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 4.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 15 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 15 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 23 36 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 36 47 2 0 0 0 0 47 48 1 0 0 0 0 25 48 2 0 0 0 0 17 49 1 0 0 0 0 49 50 2 0 0 0 0 20 50 1 0 0 0 0 1 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 16 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 24 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 46 95 1 0 0 0 0 47 96 1 0 0 0 0 48 97 1 0 0 0 0 49 98 1 0 0 0 0 50 99 1 0 0 0 0 M END > 157634 > CCCCCCCCCCCCCCCCOC1=CC=C(C=C1S(F)(=O)=O)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=C4C=CC=CC4=CC=C3 > 0d06c4c0e686e327 $$$$ 157635 ROtclserve11150011232D 0 0.00000 0.000001061790 75 76 0 0 0 0 0 0 0 0 1 V2000 2.0000 7.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 7.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 6.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 8.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 8.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 7.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 9.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 9.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 3.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 4.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 5.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 5.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -4.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 -5.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 -6.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 -6.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 -7.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 -8.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 -9.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 4.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 5.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 7.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 6.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 6.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 7.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 9.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 9.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 8.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 2.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 2.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 4.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 5.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 1.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 0.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 1.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 -0.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -0.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 -0.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 -1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 -3.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 -3.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 -3.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 -3.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 -4.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 -5.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5668 -5.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1683 -4.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 -6.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 -6.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4328 -6.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 -6.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2117 -7.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 -8.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2989 -8.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9003 -7.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0683 -9.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 -9.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3083 -9.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 4.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 5.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 2 4 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 11 30 1 0 0 0 0 30 31 2 0 0 0 0 14 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > 157635 > CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=CC(=O)N(C)N2C > 657ae5cb4f06ef6b $$$$ 157636 ROtclserve11150011232D 0 0.00000 0.000001061800 69 69 0 0 0 0 0 0 0 0 2 V2000 4.5981 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 7.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 8.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 20 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 28 69 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > 157636 > CCCCCCCCCCCCCCCCNC(=O)C1=C(C=CC(=C1)[N+]([O-])=O)C(O)=O > 89c1c67b7417c970 $$$$ 157637 ROtclserve11150011232D 0 0.00000 0.000001061809 30 30 0 0 0 0 0 0 0 0 1 V2000 5.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 157637 > CS(=O)(=O)NCCOC1=CC=C(C=C1)C(O)=O > 084fe029862daf54 $$$$ 157638 ROtclserve11150011232D 0 0.00000 0.00000116404 999-99-9 38 37 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 157638 > 999-99-9 > CC(C)(NCCNC(C)(C)P(O)=O)P(O)=O > c973ead03aacd609 $$$$ 157639 ROtclserve11150011232D 0 0.00000 0.000001061834 36 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M CHG 2 2 1 9 1 M END > 157639 > 28335-55-9 > C[S+](C)CCCCCC[S+](C)C > ff8b331bc5ce4a6f $$$$ 157640 ROtclserve11150011232D 0 0.00000 0.000001061838 93 94 0 0 0 0 0 0 0 0 2 V2000 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1244 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 18 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 2 39 1 0 0 0 0 28 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 5 47 1 0 0 0 0 11 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 M CHG 2 9 1 14 -1 M END > 157640 > CCCCCCCCCCCCCCCCN(C)C(=NNS(=O)(=O)C1=CC=CC(=C1)[N+]([O-])=O)C2=CC(=C(OC)C=C2)OC > d804d23d3b11aa07 $$$$ 157641 ROtclserve11150011232D 0 0.00000 0.000001061862 26 26 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M CHG 2 9 1 15 -1 M END > 157641 > NC(=S)NN=C(C(O)=O)C1=CC=C(C=C1)[N+]([O-])=O > d85a20b24418c762 $$$$ 157642 ROtclserve11150011232D 0 0.00000 0.000001061864 24 26 0 0 0 0 0 0 0 0 1 V2000 5.3923 -1.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 0.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 -1.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -2.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 -2.1334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 1.5723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.5723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 2 0 0 0 0 2 8 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 157642 > CC1=CC(=O)NC2=NC3=CC=CC=C3N12 > 17792c59cab1a9b2 $$$$ 157643 ROtclserve11150011232D 0 0.00000 0.000001061865 69 69 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 157643 > CCCCCCCCCCCCCCCCNC(=S)NC1=CC=C(C=C1)C(O)=O > 7f8474493c8ebbc2 $$$$ 157644 ROtclserve11150011232D 0 0.00000 0.000001061878 62 62 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 M END > 157644 > 74058-77-8 > CCCCCCCCCCCCCCCC(=O)NC1=CC=C(O)C=C1 > 337dbc1b6eb4a48a $$$$ 157645 ROtclserve11150011232D 0 0.00000 0.000001061887 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 2 0 0 0 0 10 12 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 157645 > 91170-71-7 > COC1=C(NC(C)=O)C=C(C=C1)[S](O)=O > fad71bbe3a8d41b0 $$$$ 157646 ROtclserve11150011232D 0 0.00000 0.000001061896 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 157646 > CCN(C(=S)C1=CC=CC=C1)C2=CC=C(C=C2)C(=O)OC > 6a1a4068bf8412b9 $$$$ 157647 ROtclserve11150011232D 0 0.00000 0.000001061902 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 8 11 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 157647 > 30133-29-0 > O[CH](C1=CC=C(C=C1)[CH](O)S(O)(=O)=O)S(O)(=O)=O > acc015929bbb70cc $$$$ 157648 ROtclserve11150011232D 0 0.00000 0.000001061927 18 17 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 5 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > 157648 > 1576-84-7 > CC(=O)OCCC=C > 82b30bf97012ed46 $$$$ 157649 ROtclserve11150011232D 0 0.00000 0.000001061942 67 67 0 0 0 0 0 0 0 0 1 V2000 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 1 26 1 0 0 0 0 3 27 2 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 M END > 157649 > CCCCCCCCCCCCCCCCOC1=CC=C(NC(N)=S)C=C1 > 2811777cdcbe23f4 $$$$ 157650 ROtclserve11150011232D 0 0.00000 0.000001061950 79 80 0 0 0 0 0 0 0 0 2 V2000 5.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 7 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 2 30 1 0 0 0 0 6 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M CHG 2 4 1 9 -1 M END > 157650 > CCCCCCCCCCCCCCCCOC1=CC=C(C=C1[N+]([O-])=O)S(=O)(=O)N2CCOCC2 > a4be3a1bb1b48631 $$$$ 157651 ROtclserve11150011232D 0 0.00000 0.000001061958 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 2 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 157651 > CC(=O)N(C=C(C#N)C#N)C1=CC=CC=C1 > 2c07a14d4a247563 $$$$ 157652 ROtclserve11150011232D 0 0.00000 0.000001061961 38 40 0 0 0 0 0 0 0 0 1 V2000 2.5033 0.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 5.7510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 4.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7149 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -4.2510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 -4.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -4.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -5.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 2.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 5.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 4.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 2.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 1.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 2.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 2.4613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -3.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -3.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -1.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 -5.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 5 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 157652 > CC1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=O)C1=CC3=C(Cl)C=C(Cl)C=C3 > 41c407efffbb0f9f $$$$ 157653 ROtclserve11150011232D 0 0.00000 0.000001061977 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 2.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 2.4771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 0.9989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 1.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7617 0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7399 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 2.3838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -0.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 3.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 4.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 3.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -0.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9940 -0.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -0.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3463 0.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 157653 > CCN1C(=S)N(C)C(=O)C1=CN(C(C)=O)C2=CC=CC=C2 > 655ef39c90d73b17 $$$$ 157654 ROtclserve11150011232D 0 0.00000 0.000001061983 27 28 0 0 0 0 0 0 0 0 1 V2000 2.3222 0.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 11 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 157654 > CC(C)=C1C(=O)ON(C1=O)C2=CC=CC=C2 > 3598870b16f4769c $$$$ 157655 ROtclserve11150011232D 0 0.00000 0.000001061985 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0965 0.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 0.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 3.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 3.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -3.6897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -3.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -4.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 4.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 2.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 3.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 3.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -0.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -2.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -2.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -0.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -4.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 3 0 0 0 0 7 11 1 0 0 0 0 11 12 3 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 157655 > CC1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=O)C1=CC(C#N)C#N > 5fdbd717cd92bea6 $$$$ 157656 ROtclserve11150011232D 0 0.00000 0.000001062005 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 157656 > OCC1=C(N=C(O)N=C1O)C2=CC=CC=C2 > a4ec40fa89f52832 $$$$ 157657 ROtclserve11150011232D 0 0.00000 0.000001062008 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 14 16 2 0 0 0 0 2 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 157657 > CC1=NC(=NC(=C1CN)N)SCC2=CC=CC=C2 > 74a007e68d327a7c $$$$ 157658 ROtclserve11150011232D 0 0.00000 0.00000116424 3734-33-6 68 69 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1135 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 -0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3162 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 30 33 2 0 0 0 0 8 9 1 0 0 0 0 24 26 1 0 0 0 0 32 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 M CHG 1 10 1 M END > 157658 > 3734-33-6 > CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC2=CC=CC=C2.OC(=O)C3=CC=CC=C3 > e47f3d5cc7adbdac $$$$ 157659 ROtclserve11150011232D 0 0.00000 0.000001062033 18 17 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 157659 > 56269-39-7 > CNC(=O)CCC(O)=O > 5d03d2e55581261a $$$$ 157660 ROtclserve11150011232D 0 0.00000 0.000001062058 34 35 0 0 0 0 0 0 0 0 2 V2000 3.5981 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -4.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 19 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 M CHG 2 17 1 22 -1 M END > 157660 > [O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)NNC2=CC(=CC=C2Cl)C(F)(F)F > fd9b2ab43ebefb02 $$$$ 157661 ROtclserve11150011232D 0 0.00000 0.000001062064 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 157661 > COC1=CC=C(C=C1)C(=S)N(C)C2=C(C)C=CC=C2 > e18778a92caa33fd $$$$ 157662 ROtclserve11150011232D 0 0.00000 0.000001062067 67 67 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 7.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 8.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 21 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 22 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 M END > 157662 > CCCCCCCCCCCCCCCCN(C)C(=S)C1=CC(=C(Cl)C=C1)Cl > 6473701d6be7fdf7 $$$$ 157663 ROtclserve11150011232D 0 0.00000 0.000001062073 38 38 0 0 0 0 0 0 0 0 1 V2000 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 157663 > CCCCS(=O)(=O)C1=CC(=C(OC)C=C1)NC(C)=O > 70252a064985ec98 $$$$ 157664 ROtclserve11150011232D 0 0.00000 0.000001062098 34 35 0 0 0 0 0 0 0 0 1 V2000 5.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 8 11 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 157664 > CC1=C(NNS(=O)(=O)C2=CC(=CC=C2)N)C=CC(=C1)Br > 8cf92150212bf2ba $$$$ 157665 ROtclserve11150011232D 0 0.00000 0.000001062118 35 36 0 0 0 0 0 0 0 0 2 V2000 5.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 16 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 14 1 19 -1 M END > 157665 > COC1=C(NNS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=CC=C1 > 4689434dd4fa46cb $$$$ 157666 ROtclserve11150011232D 0 0.00000 0.000001062143 34 35 0 0 0 0 0 0 0 0 2 V2000 5.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 2 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 6 12 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 2 14 1 19 -1 M END > 157666 > CC1=CC(=C(NNS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=C1)Br > 83e3e0421575091e $$$$ 157667 ROtclserve11150011232D 0 0.00000 0.00000116433 999-99-9 41 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 11 13 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 157667 > 999-99-9 > CCN(CCNC(C)(C)P(O)=O)C1=CC=CC=C1 > 78eac17523b12ebe $$$$ 157668 ROtclserve11150011232D 0 0.00000 0.000001062164 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 157668 > 53929-79-6 > COC1=CC(=C(OC)C=C1)C(=S)N2CCOCC2 > 9087b8090140b381 $$$$ 157669 ROtclserve11150011232D 0 0.00000 0.000001062187 17 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 157669 > 2986-23-4 > CNC(SC)=NC > d8b3e61731936643 $$$$ 157670 ROtclserve11150011232D 0 0.00000 0.000001062188 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 17 18 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 157670 > COC1=C(OCCNS(C)(=O)=O)C=CC(=C1)C(O)=O > e0d59fae466a255f $$$$ 157671 ROtclserve11150011232D 0 0.00000 0.000001062203 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 157671 > CCN(C(=S)C1=CC=C(OC)C=C1)C2=CC=CC(=C2)C > 66105fb11bdde6f5 $$$$ 157672 ROtclserve11150011232D 0 0.00000 0.000001062216 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 157672 > CN(C(=S)C1=CC=C(Cl)C=C1)C2=C(C)C=CC=C2 > ba183188ad5a1ebb $$$$ 157673 ROtclserve11150011232D 0 0.00000 0.000001062221 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 157673 > 61821-46-3 > CN(C1=CC=CC=C1)C(=S)C2=CC=C(Cl)C=C2 > bdda82b1fbe60c7f $$$$ 157674 ROtclserve11150011232D 0 0.00000 0.000001062224 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 157674 > CCN(C(=S)C1=CC=C(Cl)C=C1)C2=CC=CC(=C2)C > 51a52039623266ab $$$$ 157675 ROtclserve11150011232D 0 0.00000 0.000001062237 28 29 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 157675 > 16309-45-8 > OC(=O)C1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1 > 58b97c15041ef8df $$$$ 157676 ROtclserve11150011232D 0 0.00000 0.000001062240 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 157676 > 51043-08-4 > CCCCCSC1=CC=CC(=C1)N > 79b0eef9227c2234 $$$$ 157677 ROtclserve11150011232D 0 0.00000 0.000001062265 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 157677 > 6243-71-6 > CC(C)C(C)=NNC1=CC=CC=C1 > c6067809feb9e645 $$$$ 157678 ROtclserve11150011232D 0 0.00000 0.000001062271 52 51 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > 157678 > 14427-53-3 > CCCCCCCCCCCCCC(=O)CC(=O)OC > 52a22c82d2c7de54 $$$$ 157679 ROtclserve11150011232D 0 0.00000 0.000001062277 65 65 0 0 0 0 0 0 0 0 1 V2000 4.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 6.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 7.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5482 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3082 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 M END > 157679 > 1837-70-3 > CCCCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(Br)C=C1 > 1dd3f2675b4df9d8 $$$$ 157680 ROtclserve11150011232D 0 0.00000 0.000001062288 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 3.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 3.3184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 157680 > NC1=CC=CC(=C1)C(=O)CC(=O)NC2=NC=CS2 > 3e296306aa8fbfd8 $$$$ 157681 ROtclserve11150011232D 0 0.00000 0.000001062313 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157681 > [O-][N+](=O)C1=CC=C(NC(=O)CC(=O)C2=CC=CC=C2)N=C1 > dc865f200133a005 $$$$ 157682 ROtclserve11150011232D 0 0.00000 0.000001062326 35 37 0 0 0 0 0 0 0 0 1 V2000 3.0911 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.9514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 -1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -5.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 6 7 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 157682 > 15095-26-8 > CC1=C(N=NC2=CC=CC=C2)C(=O)NN1C3=CC=CC=C3 > c45c6765a4af9b6c $$$$ 157683 ROtclserve11150011232D 0 0.00000 0.000001062328 55 57 0 0 0 0 0 0 0 0 1 V2000 5.7579 5.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 4.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 3.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 -4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 -5.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 -6.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 -7.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 5.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 6.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 7.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 5.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 3.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -1.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -0.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 0.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 1.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -2.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 -3.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 -3.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 -2.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 -3.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 -4.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 -4.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 -3.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 -5.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 -6.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7448 -6.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3462 -5.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 -7.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 -7.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -7.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 0.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 1.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 6.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 7.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 7.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 5.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 4.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 157683 > CCCCCCCCOC1=CC=C(C=C1)C2=NN(C(=O)C2)C3=CC=CC=C3 > d1666f483085e0df $$$$ 157684 ROtclserve11150011232D 0 0.00000 0.000001062336 78 79 0 0 0 0 0 0 0 0 1 V2000 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > 157684 > CCCCCCCCCCCCCCCCN(C(=S)NC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > 148b8b9dc9abdd1c $$$$ 157685 ROtclserve11150011232D 0 0.00000 0.000001062340 25 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.8337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -2.5396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0306 -0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2895 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4575 1.5570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9666 0.4571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4666 -0.4090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7996 -1.1460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1987 0.5910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7209 2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -0.7409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3049 -0.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8455 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 2.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 1.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -0.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 0.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.0719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 2.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 0.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 0.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -0.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 157685 > 18906-12-2 > ClC1(Cl)[CH]2C[CH]3[CH]4C[CH](C=C4)[CH]3[CH]12 > d66c396a7a8d8571 $$$$ 157686 ROtclserve11150011232D 0 0.00000 0.000001062342 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 3 0 0 0 0 17 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 157686 > CC1=CC(=C(C#N)C(=O)N1N=CC2=CC=CC=N2)C > 1f491c4a0e58fe15 $$$$ 157687 ROtclserve11150011232D 0 0.00000 0.000001062351 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 3 0 0 0 0 16 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 157687 > CC1=CC(=C(C#N)C(=O)N1N=C2CCCCC2)C > f15b0cab5310ad68 $$$$ 157688 ROtclserve11150011232D 0 0.00000 0.000001062362 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6318 1.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.7419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.2086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 3.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 3.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4630 -0.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3385 -0.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3859 0.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 2.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 3.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 4.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 3.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 3 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 157688 > CC1=CC(=C(C#N)C(=O)N1N=CC2=CNC3=C2C=CC=C3)C > 5dbe89cfd8fd8cc6 $$$$ 157689 ROtclserve11150011232D 0 0.00000 0.000001062365 52 54 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 2 30 1 0 0 0 0 29 30 2 0 0 0 0 31 32 3 0 0 0 0 30 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 157689 > CC1=CC(=C(C#N)C(=O)N1N=CC2=CC=C(C=C2)C=NN3C(=CC(=C(C#N)C3=O)C)C)C > 29d02c3a8773399f $$$$ 157690 ROtclserve11150011232D 0 0.00000 0.000001062375 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 157690 > [O-][N+](=O)C1=CC=CC(=C1)C=NC2=C(Cl)C=C(Cl)C=C2 > a4b8591837e7ce93 $$$$ 157691 ROtclserve11150011232D 0 0.00000 0.000001062377 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 1 17 2 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M CHG 2 2 1 18 -1 M END > 157691 > 17064-95-8 > CC1=CC=C(C=C1)N=CC2=CC(=CC=C2)[N+]([O-])=O > abfd786fe00b62ce $$$$ 157692 ROtclserve11150011232D 0 0.00000 0.000001062379 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 2 11 1 15 -1 M END > 157692 > 17064-94-7 > CC1=CC(=CC=C1)N=CC2=CC=CC(=C2)[N+]([O-])=O > 001108ee1b51619a $$$$ 157693 ROtclserve11150011232D 0 0.00000 0.000001062383 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M CHG 2 12 1 16 -1 M END > 157693 > CC1=C(C=C(Cl)C=C1)N=CC2=CC=CC(=C2)[N+]([O-])=O > a2c4cc4fa7821db7 $$$$ 157694 ROtclserve11150011232D 0 0.00000 0.000001062388 32 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 157694 > 3172-38-1 > OC1=C(C=NC2=CC(=CC=C2)Cl)C3=C(C=CC=C3)C=C1 > 52b0655111a47097 $$$$ 157695 ROtclserve11150011232D 0 0.00000 0.000001062391 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 157695 > [O-][N+](=O)C1=CC=CC(=C1)C=NC2=C(Cl)C=CC(=C2)Cl > f69113265982c46e $$$$ 157696 ROtclserve11150011232D 0 0.00000 0.000001062395 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 157696 > 17099-17-1 > [O-][N+](=O)C1=CC=CC(=C1)C=NC2=C(Cl)C=CC=C2 > 6de39c526be542b4 $$$$ 157697 ROtclserve11150011232D 0 0.00000 0.000001062397 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 2 11 1 15 -1 M END > 157697 > 17064-93-6 > CC1=C(C=CC=C1)N=CC2=CC=CC(=C2)[N+]([O-])=O > 75e225afa246efc4 $$$$ 157698 ROtclserve11150011232D 0 0.00000 0.000001062402 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 157698 > 76734-08-2 > CC1=CC=C(C=C1)C(=O)C=CC2=C(Cl)C=C(Cl)C=C2 > 7f3bf1a4d1843251 $$$$ 157699 ROtclserve11150011232D 0 0.00000 0.000001062404 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157699 > 13159-73-4 > OC1=C(CNC2=CC=C(C=C2)[N+]([O-])=O)C=CC=C1 > 8ee80dea2bb9253b $$$$ 157700 ROtclserve11150011232D 0 0.00000 0.000001062411 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 157700 > CC(=O)NC1=CC=C(C=CC(=O)C2=CC=C(C)C=C2)C=C1 > de02e8e991c9f6a7 $$$$ 157701 ROtclserve11150011232D 0 0.00000 0.000001062415 9 8 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > 157701 > 44519-76-8 > BrCC(Br)=C(Br)Br > 78ed40da0611f6cc $$$$ 157702 ROtclserve11150011232D 0 0.00000 0.000001062420 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > 157702 > CCC[CH](C)C[CH]1CCCCC1=O > 3b0e1149414fb8e3 $$$$ 157703 ROtclserve11150011232D 0 0.00000 0.000001062438 25 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 157703 > 2037-00-5 > CCN(CC)COC(C)=O > 6efc6b29da66822f $$$$ 157704 ROtclserve11150011232D 0 0.00000 0.000001062463 26 27 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1121 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 157704 > 87095-03-2 > C[CH](CC1=CC2=C(OCO2)C=C1)[N+]([O-])=O > 320897feae5b6d3c $$$$ 157705 ROtclserve11150011232D 0 0.00000 0.000001062481 49 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 7 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 157705 > CC(=O)N(C(=O)C1=CC=CC=C1)C2=CC=C(NS(=O)(=O)C3=CC=C(C)C=C3)C=C2 > b110f906880d2640 $$$$ 157706 ROtclserve11150011232D 0 0.00000 0.000001062487 32 33 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 157706 > 5814-39-1 > COC(=O)C1=C(NC2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1 > 174eb9b604160630 $$$$ 157707 ROtclserve11150011232D 0 0.00000 0.000001062497 15 14 0 0 0 0 0 0 0 0 1 V2000 4.9641 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 M END > 157707 > 597-38-6 > ClC(Cl)(Cl)C(Cl)(Cl)OC(Cl)(Cl)C(Cl)(Cl)Cl > 61a4d61355b3c7f4 $$$$ 157708 ROtclserve11150011232D 0 0.00000 0.000001062498 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6579 1.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1061 2.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 2 0 0 0 0 2 18 1 0 0 0 0 17 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 157708 > 41888-66-8 > CC(=O)OC1=CC=CC(=C1)C=C2N=C(C)OC2=O > 5c85cb8ea7cb515d $$$$ 157709 ROtclserve11150011232D 0 0.00000 0.000001062503 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 157709 > CC1=C(CO)C=C(N)C=C1 > 1e2c49cefed09c13 $$$$ 157710 ROtclserve11150011232D 0 0.00000 0.000001062508 109111 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2362 4.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0283 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6974 2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1974 1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2193 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6041 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7812 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1472 3.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5993 2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1545 1.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 2 0 0 0 0 10 21 2 0 0 0 0 2 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 0 0 0 0 45 46 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 48 50 2 0 0 0 0 23 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 3 54 1 0 0 0 0 5 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 13 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 44106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 53109 1 0 0 0 0 M END > 157710 > OC(=O)[CH](CC(=O)NC1=CC(=CC=C1)C(=O)CC(=O)NC2=CC=CC=C2)C=CC=CCCCCCCCCCCCCCCCC[CH]3CC(=O)OC3=O > 8becbf021f698db1 $$$$ 157711 ROtclserve11150011232D 0 0.00000 0.000001062533 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 157711 > N[CH](CO)[CH](O)C1=CC=C(C=C1)C2=CC=CC=C2 > dcc2e72dc0e43e1d $$$$ 157712 ROtclserve11150011232D 0 0.00000 0.000001062542 58 65 0 0 0 0 0 0 0 0 1 V2000 6.2619 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 -1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 -1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -4.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 -2.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 2.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 4.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8258 3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8258 2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5607 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5607 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 -1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -4.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 -4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 -2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 4.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3628 4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3628 2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3573 1.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 1 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 26 34 1 0 0 0 0 2 35 2 0 0 0 0 35 36 1 0 0 0 0 4 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 6 38 2 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > 157712 > N1C2=CC=CC=C2N=C1C(C3=NC4=CC=CC=C4N3)=C(C5=NC6=CC=CC=C6N5)C7=NC8=CC=CC=C8N7 > 285d8275cfe9e13b $$$$ 157713 ROtclserve11150011232D 0 0.00000 0.000001062551 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 157713 > 17733-69-6 > C[CH]1CCC[CH](C1)C2=CC=CC=C2 > 9d3c3f8984fd9fd7 $$$$ 157714 ROtclserve11150011232D 0 0.00000 0.000001062573 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 157714 > 1125-74-2 > OC1=CC=CC(=C1O)CC=C > 4f1fffc5bfee9828 $$$$ 157715 ROtclserve11150011232D 0 0.00000 0.000001062584 33 36 0 0 0 0 0 0 0 0 1 V2000 4.6660 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 157715 > 57835-94-6 > OC1=C2C=CC=CC2=C(N=N1)C3=C4C=CC=CC4=CC=C3 > 8c471fbe83c45b7d $$$$ 157716 ROtclserve11150011232D 0 0.00000 0.000001062586 82 89 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7733 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 -0.9764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3103 -2.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6675 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6827 -1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0399 -1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0095 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3667 0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5970 0.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9943 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 4.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 1.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8867 2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 2.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 5.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9429 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3001 -4.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6421 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 -2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 -1.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3153 -4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6725 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5501 -2.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 -5.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8353 -2.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7088 -2.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7852 -1.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4706 -2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5788 0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9246 1.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1020 -1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6049 -0.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8867 0.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 5.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 5.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4834 4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 3.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8393 3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5106 5.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 6.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 5.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4679 -5.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3414 -5.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4178 -4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 -3.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -1.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -5.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -6.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5559 -5.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 8 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 7 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 39 40 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 6 42 1 0 0 0 0 42 43 1 0 0 0 0 4 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 2 45 1 0 0 0 0 45 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 3 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 27 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 38 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 44 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 M END > 157716 > CC1=CC2=C(C=C1C)N=C(N2)C(C3=NC4=C(N3)C=C(C)C(=C4)C)=C(C5=NC6=C(N5)C=C(C)C(=C6)C)C7=NC8=C(N7)C=C(C)C(=C8)C > a3bbe60152b44ba7 $$$$ 157717 ROtclserve11150011232D 0 0.00000 0.000001062595 18 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > 157717 > 42185-06-8 > C[CH]1COCCN1 > 3c3db435f887dfb6 $$$$ 157718 ROtclserve11150011232D 0 0.00000 0.000001062601 19 21 0 0 0 0 0 0 0 0 1 V2000 5.9141 -1.0797 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -0.1138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6952 1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 2.2415 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7997 2.8293 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 0.8522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6906 1.8181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -2.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 -1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 0.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2637 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -1.7386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1297 0.5933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 157718 > ClC1=C(Cl)[C]2(Cl)C3=C(C(=O)NC3=O)[C]1(Cl)C2(Cl)Cl > cb8a05206ccf1b59 $$$$ 157719 ROtclserve11150011232D 0 0.00000 0.000001062602 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 157719 > CCN(CCO)C1=C(C)C=C(N)C=C1 > d06e1ae95600a084 $$$$ 157721 ROtclserve11150011232D 0 0.00000 0.000001062627 51 53 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 -0.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9939 -0.6338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4103 0.1710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7210 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1156 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0661 1.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2724 0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5281 -0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5775 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3713 1.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2229 0.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5238 -1.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5775 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4103 -1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -1.1338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4641 -0.1338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5981 0.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -0.1338 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 8.2321 0.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -1.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -1.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2756 -0.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9729 0.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3069 1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9878 2.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6843 0.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3507 -0.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3849 -2.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -1.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 0.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1995 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9966 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -1.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -0.4628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -1.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8147 -1.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 15 20 1 0 0 0 0 19 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 27 28 1 0 0 0 0 28 35 1 0 0 0 0 28 31 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 M END > 157721 > CC(C)=O.NC1=C2N=CN([CH]3O[CH]4CO[P](=O)(OCC=C)O[CH]4[CH]3O)C2=NC=N1 > 568bfe6d9bd6dcbb $$$$ 157722 ROtclserve11150011232D 0 0.00000 0.00000116487 999-99-9 52 55 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2210 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9103 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9103 -1.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0775 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0775 -1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -0.2498 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.0281 -0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8713 1.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0238 -1.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -1.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7724 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6156 1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7229 0.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5661 1.3906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8069 1.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4729 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7756 -0.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0297 0.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0297 -1.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8849 -2.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6995 -2.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4966 -2.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4878 2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 -1.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 -1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1843 0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8507 -0.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -1.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 26 29 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 13 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 157722 > 999-99-9 > CCOP1(=O)OCC2OC(C(O)C2O1)N3C=NC4=C3N=CN=C4N.C5=CC=CC=C5 > f6fa4fa1d98da9a5 $$$$ 157723 ROtclserve11150011232D 0 0.00000 0.000001062630 29 30 0 0 0 0 0 0 0 0 1 V2000 4.0032 1.4081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0032 1.4081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3122 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 0.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7431 0.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 1.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 1.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 2.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 2.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 2.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 157723 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C(=O)NC=CC2=O > c659200d9aef2fce $$$$ 157724 ROtclserve11150011232D 0 0.00000 0.000001062655 36 36 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 11 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 157724 > 41110-59-2 > CO[CH]1O[CH](CNC(=O)N(C)N=O)[CH](O)[CH](O)[CH]1O > 3bde93c80934a1e5 $$$$ 157725 ROtclserve11150011232D 0 0.00000 0.000001062680 35 37 0 0 0 0 0 0 0 0 1 V2000 3.4734 -0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 -1.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1595 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9422 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 2.2734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 1.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 -1.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5575 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7510 -1.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3990 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 0.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 4 17 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 157725 > OC(=O)CN1C(=O)CN=C(C2=NC=CC=C2)C3=C1C=CC(=C3)Cl > 1b001edc46033afe $$$$ 157726 ROtclserve11150011232D 0 0.00000 0.000001062703 41 43 0 0 0 0 0 0 0 0 1 V2000 4.4274 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 1.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 2.2734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1595 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6789 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -1.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 0.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 0.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 2.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 1.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 0.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4877 -1.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1357 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -1.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 157726 > CC(=O)OCCN1C(=O)CN=C(C2=NC=CC=C2)C3=C1C=CC(=C3)Cl > d1b813bdf4c73ffa $$$$ 157727 ROtclserve11150011232D 0 0.00000 0.000001062709 49 52 0 0 0 0 0 0 0 0 1 V2000 10.9420 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -2.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0007 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2068 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5755 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1939 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0919 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9940 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9860 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6320 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4789 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2520 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -0.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -2.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2374 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5727 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7879 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6534 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0895 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 157727 > CC1=C2N(CCCCCC#N)C3=C(C=CC=C3)C2=C(C)C4=CN=CC=C14 > 1a7954da2cbfc3d0 $$$$ 157728 ROtclserve11150011232D 0 0.00000 0.000001062728 32 35 0 0 0 0 0 0 0 0 1 V2000 4.7931 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -3.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 0.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -2.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 1.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -1.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 157728 > OC(=O)C1=CC2=C(C=NC3=C2C=CC=C3)C4=C1C=CC=C4 > ff0057a264ab5500 $$$$ 157729 ROtclserve11150011232D 0 0.00000 0.000001062730 33 36 0 0 0 0 0 0 0 0 1 V2000 4.7931 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -3.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 1.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 0.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -2.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 1.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -1.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 157729 > NC(=O)C1=CC2=C(C=NC3=C2C=CC=C3)C4=C1C=CC=C4 > 352703555422ab4f $$$$ 157730 ROtclserve11150011232D 0 0.00000 0.000001062732 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 157730 > OCCNC1=CC=C(I)C=C1 > bf198c56c941fe9b $$$$ 157731 ROtclserve11150011232D 0 0.00000 0.000001062743 24 25 0 0 0 0 0 0 0 0 1 V2000 5.4921 1.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 2.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 1.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 157731 > 90674-20-7 > NN1C=NN=C1SCC2=CC=CC=C2 > 1eb6b481ed8b106f $$$$ 157732 ROtclserve11150011232D 0 0.00000 0.000001062752 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -4.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 157732 > 40159-48-6 > S=C1NN=CN1N=CC2=CC=CC=C2 > a9c51e952d4f865e $$$$ 157733 ROtclserve11150011232D 0 0.00000 0.000001062755 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 157733 > 2892-16-2 > CCC(=O)C1=C(O)C=CC(=C1)Cl > 9cdd401b88d95d19 $$$$ 157734 ROtclserve11150011232D 0 0.00000 0.000001062765 32 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.2834 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4843 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 1.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 157734 > 37025-79-9 > NC1=NC(=C2N=CN([CH]3C[CH](O)[CH](CO)O3)C2=N1)[SeH] > d51e733365fe99c6 $$$$ 157735 ROtclserve11150011232D 0 0.00000 0.000001062790 32 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.2834 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4843 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 1.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 157735 > 37025-80-2 > NC1=NC(=C2N=CN([CH]3C[CH](O)[CH](CO)O3)C2=N1)[SeH] > d51e733365fe99c6 $$$$ 157736 ROtclserve11150011232D 0 0.00000 0.000001062815 47 48 0 0 0 0 0 0 0 0 1 V2000 6.5421 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -2.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2633 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6453 -1.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 -3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -2.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -4.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -2.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3665 -2.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -4.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -3.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 3.7614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 2.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 2.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -3.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -3.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 -4.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 -3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -4.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -5.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 -4.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 4.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 3.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 7 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 157736 > 23274-21-7 > CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH]1OC(C)=O)N2C=NC(=C2N)C(N)=O > 4297116147dee8b3 $$$$ 157737 ROtclserve11150011232D 0 0.00000 0.000001062824 34 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 157737 > 13591-89-4 > CC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)O > 16587b81008f9858 $$$$ 157738 ROtclserve11150011232D 0 0.00000 0.000001062849 30 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.2782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9405 0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 0.5319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 0.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 2.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 157738 > 37805-77-9 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=NN=NC(=C23)O > c534449d6a66c6e1 $$$$ 157739 ROtclserve11150011232D 0 0.00000 0.000001062874 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 157739 > 41244-64-8 > CC(C)CCCCC1=C(O)N=C(O)N=C1 > 071ac5a6d7ce18d7 $$$$ 157740 ROtclserve11150011232D 0 0.00000 0.000001062899 34 37 0 0 0 0 0 0 0 0 1 V2000 5.9989 -0.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 -0.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3857 0.5820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8872 1.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 1.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7194 -1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5863 -0.5027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3801 0.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0505 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6019 -1.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 0.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7243 1.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 1.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 2.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -1.9818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6177 -1.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9787 0.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6567 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1175 -0.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6501 -0.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1679 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 10 13 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 157740 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C2N=CN4C=CN=C34 > 5696a761682c60ab $$$$ 157741 ROtclserve11150011232D 0 0.00000 0.00000116506 999-99-9 49 52 0 0 0 0 0 0 0 0 2 V2000 7.6131 -2.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7194 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5863 -1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -1.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 -0.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0505 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -2.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 0.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6987 1.0772 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.4571 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5836 -0.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3691 1.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4407 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9567 1.7476 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5836 0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 1.6095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.3247 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1373 0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5565 2.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9951 2.1419 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2531 2.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6655 2.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7371 1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 -3.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1402 -1.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6177 -1.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0013 -1.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1589 0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -2.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2837 1.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0965 3.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2717 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6071 0.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 6 8 1 0 0 0 0 12 14 1 0 0 0 0 17 19 1 0 0 0 0 24 25 2 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 29 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M CHG 2 19 1 23 -1 M END > 157741 > 999-99-9 > OC1C(O)C(OC1COP([O-])(=O)OP(O)(=O)OP(O)(O)=O)N2C=NC3=C2N=C[N+]4=C3NC=C4 > 74fa402009ed0d4a $$$$ 157742 ROtclserve11150011232D 0 0.00000 0.000001062930 43 46 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.6830 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7321 0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6783 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6783 -0.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 -0.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 1.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 0.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 1.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 1.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 1.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 1.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5719 2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7249 2.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 1 0 0 0 0 12 26 1 0 0 0 0 2 14 1 0 0 0 0 2 10 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 157742 > CC1=CN([CH]2C[CH]3O[P](=O)(OC[CH]3O2)OC4=CC=CC=C4)C(=O)NC1=O > c94ffb2b3e9f5b7a $$$$ 157743 ROtclserve11150011232D 0 0.00000 0.000001062955 23 24 0 0 0 0 0 0 0 0 1 V2000 5.4051 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.0108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 0.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.7520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 2.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 -0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8283 -0.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7079 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -1.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 157743 > SC1(S)CN2CCC1CC2 > f3c28b30c0626249 $$$$ 157744 ROtclserve11150011232D 0 0.00000 0.00000116509 999-99-9 43 46 0 0 0 0 0 0 0 0 1 V2000 2.7473 -2.9623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -3.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 -2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -0.9928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -0.4129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 2.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7564 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 3.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 3.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 -2.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7564 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -4.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 -4.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -2.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -1.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -1.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -2.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 1.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 0.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 1.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0889 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 1.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 3.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 4.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 3.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 2.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -3.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -3.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -2.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3764 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 157744 > 999-99-9 > Cl.C1CN2CCC1C3(C2)SSC4(CN5CCC4CC5)S3 > 40e038896106ce9f $$$$ 157745 ROtclserve11150011232D 0 0.00000 0.00000116510 999-99-9 45 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3176 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5822 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1836 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8723 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4482 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0497 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8363 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2163 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 17 19 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 157745 > 999-99-9 > CCCCNCCC(SS)C1=CC=C(Cl)C=C1.OC(=O)C(O)=O > c2371e646cdd6de9 $$$$ 157746 ROtclserve11150011232D 0 0.00000 0.00000116511 999-99-9 79 79 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9893 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6044 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0029 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1803 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7817 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7953 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0463 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6477 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8723 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3364 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7349 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4482 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0497 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9123 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5138 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3004 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5273 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6804 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3142 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9157 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6044 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0029 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1803 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7817 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5683 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7953 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9483 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 18 21 1 0 0 0 0 32 35 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 M END > 157746 > 999-99-9 > CCCCNCCC(SSSC(CCNCCCC)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2.OC(=O)C(O)=O > 2eb77e1bf42cacf9 $$$$ 157747 ROtclserve11150011232D 0 0.00000 0.000001062965 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 157747 > CCCNC(C)(C)[CH](SS)C1=CC=C(C=C1)C(F)(F)F > 91996db45b446f77 $$$$ 157748 ROtclserve11150011232D 0 0.00000 0.000001062979 77 78 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6972 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6233 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 4 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 4 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 157748 > CCCNC(C)(C)[CH](SSS[CH](C1=CC=C(C=C1)C(F)(F)F)C(C)(C)NCCC)C2=CC=C(C=C2)C(F)(F)F > 82b7086a7cc7ed17 $$$$ 157749 ROtclserve11150011232D 0 0.00000 0.000001062980 71 72 0 0 0 0 0 0 0 0 1 V2000 6.1808 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4487 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7788 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7218 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4328 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7229 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1215 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6869 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9138 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0669 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7419 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7419 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5888 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8158 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -2.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7772 -2.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 2.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 M END > 157749 > CCCCNC(C)(C)[CH](SSS[CH](C1=CC=CO1)C(C)(C)NCCCC)C2=CC=CO2 > fbd67f0f3e8ce707 $$$$ 157750 ROtclserve11150011232D 0 0.00000 0.000001062981 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157750 > CC(=O)NC[CH](S)C1=CC=C(Cl)C=C1 > a9e54e16db637600 $$$$ 157751 ROtclserve11150011232D 0 0.00000 0.000001063006 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 157751 > FC(F)(F)C(=O)NC[CH](S)C1=CC=C(Cl)C=C1 > c0f8eff34011605b $$$$ 157752 ROtclserve11150011232D 0 0.00000 0.000001063027 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 157752 > 6660-08-8 > CC(=O)NCC(=O)C1=CC=C(Cl)C=C1 > bbbdcfab00e35012 $$$$ 157753 ROtclserve11150011232D 0 0.00000 0.000001063042 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 157753 > NC[CH](S)C1=CC=C(Cl)C=C1 > 41a56cc206a493af $$$$ 157754 ROtclserve11150011232D 0 0.00000 0.000001063060 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 157754 > CO[C]1(OC1(C)C)C2=CC=C(C=C2)C(F)(F)F > 14af5df8ef802d7d $$$$ 157755 ROtclserve11150011232D 0 0.00000 0.000001063069 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 157755 > 33994-12-6 > ClC1=CC=C(C=C1)C(=O)CCBr > 920b19bf001ead3f $$$$ 157756 ROtclserve11150011232D 0 0.00000 0.000001063078 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 157756 > CCCCNCCC(=O)C1=CC=C(Cl)C=C1 > 0adbefa058379cdd $$$$ 157757 ROtclserve11150011232D 0 0.00000 0.000001063090 43 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 157757 > CCCCNC(C)(C)[CH](SS)C1=CC=C(C=C1)C(F)(F)F > 70ba94b7a739641d $$$$ 157758 ROtclserve11150011232D 0 0.00000 0.000001063102 37 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 157758 > CCNC(C)(C)[CH](SS)C1=CC=C(C=C1)C(F)(F)F > fb5bcc2a0649aee2 $$$$ 157759 ROtclserve11150011232D 0 0.00000 0.000001063113 71 72 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 2.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 4.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6972 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6233 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 2 0 0 0 0 24 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 3 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 157759 > CCNC(C)(C)[CH](SSS[CH](C1=CC=C(C=C1)C(F)(F)F)C(C)(C)NCC)C2=CC=C(C=C2)C(F)(F)F > 7eba1fc09121a737 $$$$ 157760 ROtclserve11150011232D 0 0.00000 0.000001063116 83 84 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6972 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6233 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 26 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 3 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 7 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > 157760 > CCCCNC(C)(C)[CH](SSS[CH](C1=CC=C(C=C1)C(F)(F)F)C(C)(C)NCCCC)C2=CC=C(C=C2)C(F)(F)F > 8ab9ed44cfba0d14 $$$$ 157761 ROtclserve11150011232D 0 0.00000 0.000001063117 52 53 0 0 0 0 0 0 0 0 1 V2000 6.5421 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -2.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2633 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6453 -1.0878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 -0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 -3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -2.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -4.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -2.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3665 -2.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -4.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -3.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 3.7614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 2.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 2.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 0.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 0.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8616 0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 -0.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -3.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -3.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 -4.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 -3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -4.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -5.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 -4.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 4.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 3.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9905 -0.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4681 0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7327 0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 7 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 13 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 157761 > 37805-74-6 > CC(=O)NC1=C(N=CN1[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)C(N)=O > dcd9e4fb56b1dcd9 $$$$ 157763 ROtclserve11150011232D 0 0.00000 0.000001063122 21 21 0 0 0 0 0 0 0 0 2 V2000 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 12 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 7 1 14 -1 M END > 157763 > 52526-10-0 > COC(=O)C1=C[N+](=O)[C-](C=C1)C(O)=O > 9f2b0ebe38b98795 $$$$ 157764 ROtclserve11150011232D 0 0.00000 0.000001063124 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 13 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 8 1 15 -1 M END > 157764 > CCOC(=O)C1=C[N+](=O)[C-](C=C1)C(O)=O > 88a72843c8ace232 $$$$ 157765 ROtclserve11150011232D 0 0.00000 0.000001063130 24 24 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M CHG 2 10 -1 11 1 M END > 157765 > COC(=O)C1=CC=C(C(=O)OC)[N+](=C1)[O-] > 7ad7e899411fdace $$$$ 157766 ROtclserve11150011232D 0 0.00000 0.000001063134 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 157766 > CCOC(=O)C1=NC(=C(C=C1)C(=O)OCC)Cl > 65afbbdf04624ab9 $$$$ 157767 ROtclserve11150011232D 0 0.00000 0.000001063159 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 157767 > COC(=O)C1=NC(=C(C=C1)C(=O)OC)O > 3ab4c3ff9d83bf3e $$$$ 157768 ROtclserve11150011232D 0 0.00000 0.000001063163 30 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 157768 > CCOC(=O)C1=NC(=C(C=C1)C(=O)OCC)C#N > 2d0ef57205ca6468 $$$$ 157769 ROtclserve11150011232D 0 0.00000 0.000001063168 27 27 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 12 -1 13 1 M END > 157769 > COC(=O)C1=C(C=[N+]([O-])C(=C1)C)C(=O)OC > 6e86effb7feb735b $$$$ 157770 ROtclserve11150011232D 0 0.00000 0.000001063173 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 157770 > 34086-93-6 > CCOC(=O)C1=C(C#N)C(=NC(=C1)C(=O)OC)O > 48fa1a9ed26c1d15 $$$$ 157771 ROtclserve11150011232D 0 0.00000 0.000001063185 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 157771 > CCOC(=O)C1=CC(=C(C#N)C(=N1)O)C(=O)OCC > d0003774535d9191 $$$$ 157772 ROtclserve11150011232D 0 0.00000 0.000001063191 25 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 157772 > 34086-91-4 > CCOC(=O)C1=C(C#N)C(=NC(=C1)C(O)=O)O > d688ca4eeeb5b688 $$$$ 157773 ROtclserve11150011232D 0 0.00000 0.000001063203 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 157773 > CCOC(=O)C1=C(C#N)C(=NC(=C1)C=CC2=CC=CC=C2)O > 084fe6cd49013b35 $$$$ 157774 ROtclserve11150011232D 0 0.00000 0.000001063221 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 157774 > OC[CH](O)CNC(=O)C=CC1=CC=CC=C1 > 0c39cb37d6e32069 $$$$ 157775 ROtclserve11150011232D 0 0.00000 0.000001063246 31 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 157775 > OC[CH](O)CNC(=O)C=CC1=C(Cl)C=CC=C1 > 2c96ab76ec5bc9c3 $$$$ 157776 ROtclserve11150011232D 0 0.00000 0.000001063271 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 157776 > OC[CH](O)CNC(=O)C=CC1=CC=C(Cl)C=C1 > 45f96951af3894a4 $$$$ 157777 ROtclserve11150011232D 0 0.00000 0.000001063296 35 35 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 157777 > CC[CH](CO)NC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O > 07a32f511f4d60c9 $$$$ 157778 ROtclserve11150011232D 0 0.00000 0.000001063318 41 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 157778 > CC[CH](CO)NC(=O)C=CC1=C(OC)C=CC(=C1)OC > 3020cc6846256010 $$$$ 157779 ROtclserve11150011232D 0 0.00000 0.000001063343 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 3 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > 157779 > ClC1=NC(=CN=C1C#N)C2=CC=CC=C2 > 882bb43a07bf0962 $$$$ 157780 ROtclserve11150011232D 0 0.00000 0.000001063345 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 157780 > CC1=NC(=C(N=C1C)C#N)Cl > 321b60517fb7cc29 $$$$ 157781 ROtclserve11150011232D 0 0.00000 0.000001063347 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 157781 > 88394-05-2 > CC1=NC(=C(N=C1)C(N)=O)O > 8e07665761a8c090 $$$$ 157783 ROtclserve11150011232D 0 0.00000 0.000001063349 39 40 0 0 0 0 0 0 0 0 1 V2000 7.1906 -1.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.4326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8550 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 2.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 -0.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 0.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 0.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 0.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 1.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2269 3.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 3.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 2.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 3 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 157783 > CC(=O)ON[CH](CC1=CNC2=C1C(=CC(=C2)C)C)C(O)=O > 971dc6f74423c757 $$$$ 157784 ROtclserve11150011232D 0 0.00000 0.00000116547 999-99-9 39 39 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0052 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8712 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0052 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8712 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7372 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8142 -1.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5052 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5052 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7931 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3946 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4912 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8712 2.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2512 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4272 -0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2742 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0472 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6065 -0.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1407 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8696 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 9 11 1 0 0 0 0 24 25 2 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 157784 > 999-99-9 > CN(C)CC1=CC=CS1.OC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 998eea0c107bad43 $$$$ 157785 ROtclserve11150011232D 0 0.00000 0.000001063374 43 44 0 0 0 0 0 0 0 0 2 V2000 5.6258 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 1.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1611 2.2395 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9042 2.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 -2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7473 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5396 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4307 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -1.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 2.5485 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2973 1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 0.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 1.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0244 -2.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 -2.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1338 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8085 -0.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5776 -2.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0493 -1.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -2.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -1.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -1.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 0.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 0.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4780 1.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 2.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 2.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M CHG 2 3 1 21 -1 M END > 157785 > 92700-75-9 > CCOC(=O)C1=C(C[CH](CC)[N+]([O-])=O)C2=C(CCCC2)N1 > 7db3a7d73fd9ab23 $$$$ 157786 ROtclserve11150011232D 0 0.00000 0.000001063388 42 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 8 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 157786 > 10368-73-7 > BrC1=C(C=C(C=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > caa22e9a979cf553 $$$$ 157787 ROtclserve11150011232D 0 0.00000 0.000001063392 23 23 0 0 0 0 0 0 0 0 1 V2000 5.1294 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.9920 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.4042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -1.3559 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 3.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 4.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 0.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 157787 > CC(=O)O[Hg]C1=CC=C(S1)[Hg]OC(C)=O > a359824001b92a85 $$$$ 157788 ROtclserve11150011232D 0 0.00000 0.000001063398 28 29 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 157788 > 55315-12-3 > NC1=C(NC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O > 511162f2303acf84 $$$$ 157789 ROtclserve11150011232D 0 0.00000 0.000001063401 23 23 0 0 0 0 0 0 0 0 2 V2000 4.6222 -3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.7420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6261 3.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 3.2420 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2601 0.2031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -2.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -3.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 -3.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 -2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -1.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 1.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 157789 > 66117-23-5 > CCOC(=O)C1=CC(=C(C)S1)[N+]([O-])=O > abd2e72b6b1bba5d $$$$ 157790 ROtclserve11150011232D 0 0.00000 0.000001063411 52 54 0 0 0 0 0 0 0 0 2 V2000 8.5515 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -0.9282 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9422 -0.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -1.9043 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9517 -1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1579 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.8305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.7779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0838 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -2.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1429 0.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9600 0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7657 -2.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5431 -1.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7700 0.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 2.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 3.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 2.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 0.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 0.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 1.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 2.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 0.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 2.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 3.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 -1.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -3.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -3.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -1.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 7 22 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 2 3 1 5 -1 M END > 157790 > 37387-69-2 > CN(C)CCN1C(=O)C2=C(C=CC=C2)[CH](C3=C1C=CC=C3)C(C)(C)[N+]([O-])=O > eb0f62c54b4f0006 $$$$ 157791 ROtclserve11150011232D 0 0.00000 0.000001063420 62 64 0 0 0 0 0 0 0 0 1 V2000 8.7710 1.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5940 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1579 0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 2.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 2.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0838 -1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 -2.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6329 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6789 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9422 -0.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 -0.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0207 -2.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 -3.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4081 -3.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1855 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7800 -2.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7700 0.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 2.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 3.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 2.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 1.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 0.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 0.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 2.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 2.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 1.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 2.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 3.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 3.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 -1.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -3.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -3.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -1.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4470 -0.2803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2244 0.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8188 0.9027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1867 0.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 3 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 9 24 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 157791 > 37387-68-1 > CCOC(=O)C([CH]1C2=C(C=CC=C2)N(CCN(C)C)C(=O)C3=C1C=CC=C3)C(=O)OCC > eb0ce39ae63d4fd8 $$$$ 157792 ROtclserve11150011232D 0 0.00000 0.000001063437 49 51 0 0 0 0 0 0 0 0 2 V2000 6.3464 0.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 2.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 3.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 0.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -3.2895 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6260 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -3.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -3.7795 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -2.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 2.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 3.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 4.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 3.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 0.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -2.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 3.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 4.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 3.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 2.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 2.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M CHG 2 16 1 19 -1 M END > 157792 > CCOC(=O)C(C1C2=C(C=CC=C2)C(C3=C1C=CC=C3)[N+]([O-])=O)C(=O)OCC > b90347fad9e31b17 $$$$ 157793 ROtclserve11150011232D 0 0.00000 0.000001063441 38 40 0 0 0 0 0 0 0 0 2 V2000 5.6144 2.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 3.0345 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4631 3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 3.5245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6145 2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 1.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 2.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 2.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 2.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 1.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 1.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 3 1 5 -1 M END > 157793 > 29925-34-6 > CC(C)([CH]1C2=C(C=CC=C2)C(=NO)C3=C1C=CC=C3)[N+]([O-])=O > 252d4a79a2c868b4 $$$$ 157794 ROtclserve11150011232D 0 0.00000 0.000001063444 48 50 0 0 0 0 0 0 0 0 1 V2000 6.3464 1.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 3.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 4.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 1.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 4.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 2.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 0.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 3.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 2.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 4.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 4.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 4.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 -3.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 4.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 4.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 4.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 2.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 3.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 3 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 157794 > 29925-32-4 > CCOC(=O)C([CH]1C2=C(C=CC=C2)C(=NO)C3=C1C=CC=C3)C(=O)OCC > 76bc10fa17d91ddb $$$$ 157795 ROtclserve11150011232D 0 0.00000 0.000001063456 48 50 0 0 0 0 0 0 0 0 1 V2000 6.6634 1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3612 -1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 -1.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4864 -2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 -2.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.0594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0503 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 2.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 2.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 1.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -0.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -2.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5253 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5713 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8346 0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7354 -0.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9131 -2.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 -3.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3005 -3.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0779 -3.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 -2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 0.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.7214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 3.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 2.7214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 1.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 0.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5949 -1.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -2.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -1.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3394 -0.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1168 0.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 0.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 1.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 3 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 157795 > 37387-64-7 > CCOC(=O)C([CH]1C2=C(NC(=O)C3=C1C=CC=C3)C=CC=C2)C(=O)OCC > 91cf72c1f4e22694 $$$$ 157796 ROtclserve11150011232D 0 0.00000 0.000001063460 36 38 0 0 0 0 0 0 0 0 2 V2000 5.6144 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 2.2796 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4631 2.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.7695 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6145 1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 0.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 1.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 1.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 0.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 2 3 1 5 -1 M END > 157796 > 29925-37-9 > CC(C)(C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3)[N+]([O-])=O > fc265e7eb6e2c230 $$$$ 157797 ROtclserve11150011232D 0 0.00000 0.000001063465 33 35 0 0 0 0 0 0 0 0 2 V2000 6.3348 2.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 2.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.2896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6260 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -2.7795 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 1.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 1.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -1.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 2 13 1 16 -1 M END > 157797 > 29925-31-3 > [O-][N+](=O)C1C2=C(C=CC=C2)C(C(C#N)C#N)C3=C1C=CC=C3 > 9d3ce7d90f5a810f $$$$ 157798 ROtclserve11150011232D 0 0.00000 0.000001063487 38 40 0 0 0 0 0 0 0 0 2 V2000 6.4438 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 -0.8461 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8346 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 -1.8222 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8441 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.2463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0503 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 1.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0353 0.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 0.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 0.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 -1.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -1.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 3.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 0.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -0.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5949 -1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -3.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -3.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 3 1 5 -1 M END > 157798 > 37387-66-9 > CC(C)([CH]1C2=C(NC(=O)C3=C1C=CC=C3)C=CC=C2)[N+]([O-])=O > 780e322dae70c8a8 $$$$ 157799 ROtclserve11150011232D 0 0.00000 0.000001063500 28 29 0 0 0 0 0 0 0 0 2 V2000 4.2653 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.3750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 0.2117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7462 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -1.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 1.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 1.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 2.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 -0.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -1.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -1.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -0.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 2.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 2.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 0.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -0.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M CHG 1 3 1 M END > 157799 > C[N+](C)(C)CC1=CNC2=C1SC=C2 > 4b73b62cdda79ae3 $$$$ 157800 ROtclserve11150011232D 0 0.00000 0.000001063512 24 25 0 0 0 0 0 0 0 0 1 V2000 2.3601 2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 0.2252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 2.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 1.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 1.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 -1.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 -0.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -1.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -0.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 157800 > 15811-19-5 > CN(C)CC1=CNC2=C1SC=C2 > 0fb6b9de8c112460 $$$$ 157801 ROtclserve11150011232D 0 0.00000 0.000001063527 44 46 0 0 0 0 0 0 0 0 2 V2000 4.9698 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.4881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6910 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 2.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1558 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -0.2104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.8242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 2.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 1.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 1.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 0.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9821 0.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2617 1.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4249 1.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 3.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 3.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5362 2.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 1.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -2.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -1.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 2 8 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M CHG 1 2 1 M END > 157801 > CCOC(=O)C1=C(C[N+]2(C)CCCCC2)C3=C(N1)C=CS3 > 08946f8352969194 $$$$ 157802 ROtclserve11150011232D 0 0.00000 0.000001063552 57 60 0 0 0 0 0 0 0 0 1 V2000 7.7619 -0.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 1.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 2.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 4.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 4.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -4.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -3.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 -3.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 0.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -0.4886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -0.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7385 0.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 1.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 4.9179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 4.9179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5220 1.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 -3.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 -4.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6839 -4.9179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5309 -4.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 -3.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -3.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -3.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3445 -2.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -1.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 157802 > CCOC(=O)C(CCC1=CC2=CC=CC=C2N1)(N3C(=O)C4=CC=CC=C4C3=O)C(=O)OCC > beaccbd45448b43f $$$$ 157803 ROtclserve11150011232D 0 0.00000 0.000001063566 33 34 0 0 0 0 0 0 0 0 2 V2000 5.6103 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.7016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.0427 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6138 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -0.9932 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5458 3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 2.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 3.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 157803 > 63971-99-3 > CCOC(=O)[CH](CC1=CNC2=C1C=CC=C2)[N+]([O-])=O > 295530786c4a8466 $$$$ 157804 ROtclserve11150011232D 0 0.00000 0.000001063579 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -0.8187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.7950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -1.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 1.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 157804 > 46193-76-4 > CCOC(=O)C1=CC2=C(N1)C=CS2 > 650faf7beb4ee1ba $$$$ 157805 ROtclserve11150011232D 0 0.00000 0.000001063589 35 37 0 0 0 0 0 0 0 0 2 V2000 4.5712 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.4925 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1590 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1403 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1403 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 0.3292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -1.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 1.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 2.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 2.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 2.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 2.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 2.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 1.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 0.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 0.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 1.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2902 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 2 0 0 0 0 2 8 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 M CHG 1 2 1 M END > 157805 > C[N+]1(CCCCC1)CC2=CNC3=C2SC=C3 > d2a39c087c6a51d9 $$$$ 157806 ROtclserve11150011232D 0 0.00000 0.000001063606 44 45 0 0 0 0 0 0 0 0 1 V2000 5.3761 2.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3796 0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0474 -0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0259 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -0.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 1.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 2.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 1.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 0.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5211 -0.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2787 -0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1538 -0.7931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6326 -0.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 1.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 2.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 2.5725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 1.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 2.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 2.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 157806 > 64258-95-3 > CCOC(=O)C(CC1=CNC2=C1C=CC=C2)(NC=O)C(=O)OCC > c9ae306541b9bb99 $$$$ 157807 ROtclserve11150011232D 0 0.00000 0.000001063612 47 48 0 0 0 0 0 0 0 0 1 V2000 4.3211 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8379 0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 2.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 0.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8942 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 -0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 -0.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 2.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2939 2.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -0.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 3.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 3.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 2.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 -0.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0221 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9143 -1.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 -0.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8731 -0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 1.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 157807 > CCOC(=O)C(NC=O)([CH](C)C1=CNC2=C1C=CC=C2)C(=O)OCC > a0a89e1565dbc70c $$$$ 157808 ROtclserve11150011232D 0 0.00000 0.000001063617 30 31 0 0 0 0 0 0 0 0 1 V2000 11.3241 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.3047 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 11.0511 1.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6578 1.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 157808 > OB1OCC2=C1C=C(NC(=O)CCC(O)=O)C=C2 > 83a1244d26f92c34 $$$$ 157809 ROtclserve11150011232D 0 0.00000 0.000001063642 33 34 0 0 0 0 0 0 0 0 1 V2000 6.5888 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 2.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 3.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 3.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 0.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8179 1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 2.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 2.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 157809 > CC(C)(C)NCC1=CNC2=C1C=CC=C2 > 6109ea8f53cacd51 $$$$ 157810 ROtclserve11150011232D 0 0.00000 0.000001063657 46 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 157810 > CC(C)(C)N(CCC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 0f4f4e1fc5b4a8d4 $$$$ 157811 ROtclserve11150011232D 0 0.00000 0.000001063667 50 53 0 0 0 0 0 0 0 0 1 V2000 6.3011 -1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -1.3224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4351 -0.3224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3011 0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 1.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 1.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0331 3.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0331 4.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 4.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 4.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 3.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9271 4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8331 4.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8331 3.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9271 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -0.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 1.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 -2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 -4.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -3.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 -2.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -2.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -2.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 -1.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -1.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 -0.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7040 1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 5.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 4.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 2.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9199 5.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3689 4.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3689 2.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9199 2.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -4.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -5.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -4.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 -3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -2.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 21 29 2 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 157811 > C[CH]([CH](NC(=O)NC1=C2C=CC=CC2=CC=C1)C(O)=O)C3=CNC4=C3C=CC=C4 > a5e78367efbb9542 $$$$ 157812 ROtclserve11150011232D 0 0.00000 0.000001063686 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 157812 > CN(CCC(=O)C1=CC=CC=C1)C(C)(C)C > 16d6ff71ec0ecd2a $$$$ 157813 ROtclserve11150011232D 0 0.00000 0.000001063707 38 39 0 0 0 0 0 0 0 0 1 V2000 4.3211 1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8379 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 1.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 1.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 2.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 -0.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 0.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.6915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -0.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 1.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 2.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 2.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6934 -0.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 157813 > C[CH](C1=CNC2=C1C=CC=C2)C(NC(C)=O)(C(O)=O)C(O)=O > f090495703892193 $$$$ 157814 ROtclserve11150011232D 0 0.00000 0.000001063712 30 31 0 0 0 0 0 0 0 0 1 V2000 4.3211 1.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2781 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 157814 > C[CH]([CH](N)C(O)=O)C1=CNC2=C1C=CC=C2 > 4557608b44f97d5c $$$$ 157815 ROtclserve11150011232D 0 0.00000 0.000001063735 30 31 0 0 0 0 0 0 0 0 1 V2000 4.3211 1.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2781 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 157815 > C[CH]([CH](N)C(O)=O)C1=CNC2=C1C=CC=C2 > 4557608b44f97d5c $$$$ 157816 ROtclserve11150011232D 0 0.00000 0.000001063758 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 157816 > 2679-36-9 > CC(C)(C)NCCC(=O)C1=CC=CC=C1 > 4d63f04084006d99 $$$$ 157817 ROtclserve11150011232D 0 0.00000 0.000001063782 16 17 0 0 0 0 0 0 0 0 1 V2000 3.7788 0.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -1.6276 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 1.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 -2.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 -0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 0.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 157817 > OC1=C(SC2=C1NC=C2)C=O > 511333ec40f04676 $$$$ 157818 ROtclserve11150011232D 0 0.00000 0.000001063784 28 29 0 0 0 0 0 0 0 0 1 V2000 4.7957 2.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -0.3857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -0.4470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0687 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -0.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 0.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 -0.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4610 0.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4861 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 -1.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6513 -1.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 -0.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0317 -2.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8787 -2.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1056 -1.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 157818 > 1138-11-0 > CCCCSC=C1SC2=C(NC=C2)C1=O > 27fcbb1306a524ec $$$$ 157819 ROtclserve11150011232D 0 0.00000 0.000001063793 23 24 0 0 0 0 0 0 0 0 1 V2000 5.2788 1.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 0.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.1946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 1.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -0.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 1.0085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 157819 > 5556-29-6 > CCOC(=O)C1=C(O)C2=C(S1)C=CN2 > 6237ddbe39f2c509 $$$$ 157820 ROtclserve11150011232D 0 0.00000 0.000001063803 25 27 0 0 0 0 0 0 0 0 1 V2000 4.7957 2.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -0.3857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -0.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 0.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 0.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 -2.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 -2.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 8 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 157820 > 1443-75-0 > O=C1C2=C(SC1=CC3=CC=CC=C3)C=CN2 > 944118f072f68895 $$$$ 157821 ROtclserve11150011232D 0 0.00000 0.000001063805 36 38 0 0 0 0 0 0 0 0 1 V2000 2.3601 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 2.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 -0.2252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9372 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4372 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9372 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -2.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 -2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -1.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 0.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 -1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 -2.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6272 -2.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 -1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 1.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 0.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 157821 > 1154-62-7 > CN(C)CC1=CNC2=C1SC(=CC3=CC=CC=C3)C2=O > 03041bee75d435e9 $$$$ 157822 ROtclserve11150011232D 0 0.00000 0.000001063819 14 15 0 0 0 0 0 0 0 0 1 V2000 4.7957 1.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -1.2803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -0.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 157822 > 1122-08-3 > O=C1CSC2=C1NC=C2 > 9d6494094dc8c2f5 $$$$ 157823 ROtclserve11150011232D 0 0.00000 0.000001063820 28 29 0 0 0 0 0 0 0 0 1 V2000 6.2781 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.0110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3211 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 2.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 1.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 2.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6888 2.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 0.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 0.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 157823 > CN(C)[CH](C#N)C1=CNC2=C1C=CC=C2 > 613183b2b658bffb $$$$ 157824 ROtclserve11150011232D 0 0.00000 0.000001063830 39 40 0 0 0 0 0 0 0 0 1 V2000 6.2781 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 1.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -0.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 2.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 3.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 -0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 -1.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 -0.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8668 -0.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 157824 > CCOC(=O)C(C(=O)OCC)=C(C#N)C1=CNC2=C1C=CC=C2 > 09ed7b8be4e29a6c $$$$ 157825 ROtclserve11150011232D 0 0.00000 0.000001063836 38 39 0 0 0 0 0 0 0 0 1 V2000 5.0000 -2.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0878 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 -0.3857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5687 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0878 1.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -0.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -0.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -0.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1887 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1777 1.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -2.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -2.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 157825 > CCOC(=O)C(NC(=O)C1=CC2=C(N1)C=CS2)C(=O)OCC > cef125966240a524 $$$$ 157826 ROtclserve11150011232D 0 0.00000 0.000001063854 40 42 0 0 0 0 0 0 0 0 1 V2000 3.5000 -0.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -0.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -2.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5952 1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -2.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 0.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4518 0.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 1.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 2.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 2.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 3.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 3.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 3.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 2.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 1.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 157826 > CCOC(=O)C1=C(CN2CCCCC2)C3=C(N1)C=CS3 > 405ac7260afe4ba0 $$$$ 157827 ROtclserve11150011232D 0 0.00000 0.000001063859 34 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 157827 > CC1=C(NC2=C1C=CC=C2)N3CCCCC3 > 6ea1a96f0e46917d $$$$ 157828 ROtclserve11150011232D 0 0.00000 0.000001063863 33 34 0 0 0 0 0 0 0 0 1 V2000 5.6389 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.6561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -0.0424 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.6561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 2.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 3.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 2.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 1.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -2.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -0.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 0.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 1.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 2.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 157828 > 15811-13-9 > CCOC(=O)C1=C(CN(C)C)C2=C(N1)C=CS2 > 2292ee03892e3698 $$$$ 157829 ROtclserve11150011232D 0 0.00000 0.000001063888 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 1.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 157829 > O=CC1=C(NC(=O)C2=CC=CC=C2)C=CS1 > edf758bb70e802dd $$$$ 157830 ROtclserve11150011232D 0 0.00000 0.000001063891 14 14 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > 157830 > 505-23-7 > C1CSCSC1 > d869400c7f7b74df $$$$ 157831 ROtclserve11150011232D 0 0.00000 0.000001063894 25 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.4285 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7431 -1.7593 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5352 -0.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 4 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157831 > CCOC(=O)C(=O)CC1=C(C=CS1)[N+]([O-])=O > c4f5fcdc323ea831 $$$$ 157832 ROtclserve11150011232D 0 0.00000 0.000001063903 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 157832 > 5980-97-2 > CC1=CC(=C(B(O)O)C(=C1)C)C > e35dab92f24089b4 $$$$ 157833 ROtclserve11150011232D 0 0.00000 0.000001063906 44 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7071 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7071 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 157833 > 16344-04-0 > CC1=CC(=C(B2OB(O2)C3=C(C)C=C(C)C=C3C)C(=C1)C)C > ceaa5c1a2527a1c6 $$$$ 157834 ROtclserve11150011232D 0 0.00000 0.000001063908 27 28 0 0 0 0 0 0 0 0 1 V2000 3.6907 1.1918 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -1.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -2.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 -1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -0.6308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9574 -2.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 -1.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -2.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 -1.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 -1.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 -0.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 2.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 3.6763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 2.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 157834 > 17604-92-1 > N[C]1(CC2=C(C=CC=C2)B(O)OC1=O)C(O)=O > a72c8463851cc0b2 $$$$ 157835 ROtclserve11150011232D 0 0.00000 0.000001063920 18 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 2.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1769 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -2.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 11 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > 157835 > 91783-81-2 > OB1O[CH](C#N)C2=C1C=CC=C2 > 0df587440d2af606 $$$$ 157836 ROtclserve11150011232D 0 0.00000 0.000001063923 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 3 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 157836 > OB(O)C1=C(C=CC=C1)C=C(C#N)C(O)=O > 235669192fd5f869 $$$$ 157837 ROtclserve11150011232D 0 0.00000 0.000001063926 37 40 0 0 0 0 0 0 0 0 1 V2000 4.6783 2.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.0981 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 157837 > O1B(OC2=CC=CC=C12)C3=C(C=CC=C3)C=NC4=CC=CC=C4 > 3945788e997a0c3b $$$$ 157838 ROtclserve11150011232D 0 0.00000 0.000001063928 96102 0 0 0 0 0 0 0 0 1 V2000 12.3923 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 10 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 39 40 2 0 0 0 0 34 40 1 0 0 0 0 41 42 1 0 0 0 0 39 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 43 48 1 0 0 0 0 11 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 9 52 1 0 0 0 0 3 53 1 0 0 0 0 53 54 2 0 0 0 0 6 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 57 1 0 0 0 0 2 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 6 61 1 0 0 0 0 8 62 1 0 0 0 0 16 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 47 89 1 0 0 0 0 48 90 1 0 0 0 0 49 91 1 0 0 0 0 50 92 1 0 0 0 0 51 93 1 0 0 0 0 52 94 1 0 0 0 0 53 95 1 0 0 0 0 54 96 1 0 0 0 0 M END > 157838 > C(CC1=CC=CC=C1)N=CC2=C(C=CC=C2)B3OB(OB(O3)C4=C(C=CC=C4)C=NCCC5=CC=CC=C5)C6=C(C=CC=C6)C=NCCC7=CC=CC=C7 > 12af5a175d513a62 $$$$ 157839 ROtclserve11150011232D 0 0.00000 0.000001063948 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 157839 > 40138-16-7 > OB(O)C1=C(C=O)C=CC=C1 > 9ace6cf38cc97aed $$$$ 157840 ROtclserve11150011232D 0 0.00000 0.000001063951 35 38 0 0 0 0 0 0 0 0 1 V2000 5.6499 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 -2.5989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0512 1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3071 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0464 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -1.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4878 -2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6678 1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 1.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -2.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -2.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8482 -1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 0.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 1.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 157840 > 19656-47-4 > N#CC(C1=CC=CC=C1)=C2C3=C(C=CC=C3)C4=CC=CC=C24 > ce51cbce289aafd4 $$$$ 157841 ROtclserve11150011232D 0 0.00000 0.000001063954 57 62 0 0 0 0 0 0 0 0 1 V2000 7.3285 1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 0.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8454 0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 2.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 -1.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7963 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0460 1.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4894 -0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4414 -0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6522 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9111 -1.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9591 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 -1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -2.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7429 1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 2.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 1.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 2.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 2.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 2.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 4.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 3.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 2.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -1.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 0.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9009 0.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2424 -1.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 -2.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4996 -2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -2.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -4.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 -3.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 -2.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 3 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 17 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 157841 > 10229-34-2 > C[C]12C3=C(C=CC=C3)C(=C1C(=CC(=C2C#N)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 > 8b54ad99ec57129c $$$$ 157842 ROtclserve11150011232D 0 0.00000 0.000001063959 37 40 0 0 0 0 0 0 0 0 1 V2000 6.1530 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -0.6094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1373 -1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -2.5989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -1.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 -2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7430 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 0.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -0.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 1.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -2.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3211 -2.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 -1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1992 0.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 157842 > 19656-52-1 > BrC1=CC=C(C=C1)[CH](C#N)C2C3=C(C=CC=C3)C4=CC=CC=C24 > 943c83e442ef5a66 $$$$ 157843 ROtclserve11150011232D 0 0.00000 0.000001063966 37 40 0 0 0 0 0 0 0 0 1 V2000 3.6722 -1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 1.2685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -2.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0753 1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 2.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8997 2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 -1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6888 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -1.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -0.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -1.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 -3.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 -2.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 2.2803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1464 3.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 3.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 1.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -1.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 -2.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9229 0.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 157843 > 19656-59-8 > N#CC1(CC2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14 > c05b0ad0212849d7 $$$$ 157844 ROtclserve11150011232D 0 0.00000 0.000001063976 28 28 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157844 > 784-98-5 > CCOC(=O)C(=O)CC1=C(C=CC=C1)[N+]([O-])=O > 015d0064697c6137 $$$$ 157845 ROtclserve11150011232D 0 0.00000 0.000001063981 17 17 0 0 0 0 0 0 0 0 2 V2000 5.0289 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -1.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.2852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6261 2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.7852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2601 -0.2536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0064 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -3.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 -3.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 157845 > 38239-32-6 > COC(=O)C1=CC(=C(Br)S1)[N+]([O-])=O > b8106790f6856e4f $$$$ 157846 ROtclserve11150011232D 0 0.00000 0.00000116609 999-99-9 27 28 0 0 0 0 0 0 0 0 2 V2000 4.5032 -0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.5032 1.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.6942 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -1.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 1.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -3.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -3.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 1.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 3.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 3.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 2 6 1 7 1 M END > 157846 > 999-99-9 > NC1=CC=C[S+]1[Sn](Cl)(Cl)(Cl)(Cl)[S+]2C=CC=C2N > f66229cebfb52e72 $$$$ 157847 ROtclserve11150011232D 0 0.00000 0.000001063983 16 16 0 0 0 0 0 0 0 0 2 V2000 4.4411 -2.3807 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8479 -1.4672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8424 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.8807 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6261 2.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.3807 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2601 -0.6581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 9 -1 M END > 157847 > 78771-28-5 > CC1=C(C=C(S1)[N+]([O-])=O)[N+]([O-])=O > f282ba576e178989 $$$$ 157848 ROtclserve11150011232D 0 0.00000 0.000001063984 16 16 0 0 0 0 0 0 0 0 2 V2000 4.4411 -2.3807 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8479 -1.4672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8424 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.8807 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6261 2.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.3807 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9511 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 9 -1 M END > 157848 > CC1=C(SC(=C1)[N+]([O-])=O)[N+]([O-])=O > 84cf5567444a30ef $$$$ 157849 ROtclserve11150011232D 0 0.00000 0.000001063985 42 46 0 0 0 0 0 0 0 0 1 V2000 4.4544 -2.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 -1.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 2.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 -2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 -3.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 -3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1794 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9572 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5892 0.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 1.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 1.2029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 1.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -1.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 2.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8572 4.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 4.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -3.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5353 -4.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7696 -3.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4135 -1.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 157849 > 59707-10-7 > O=C1C2=CC=CC=C2C3=C1C(=CC(=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 21c77121486d6147 $$$$ 157850 ROtclserve11150011232D 0 0.00000 0.000001063987 56 61 0 0 0 0 0 0 0 0 1 V2000 5.9856 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -1.5039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3284 -0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7249 -1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7142 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9364 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -3.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 -3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 -3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -4.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -3.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 2.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9499 3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 4.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3675 3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -1.2529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 -0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 0.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 1.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1705 -1.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 -2.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 -3.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 -3.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 -3.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -4.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -2.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -1.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 1.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 2.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 1.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 1.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5665 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 4.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0031 4.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 2.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 157850 > CC1=C(C=C(C2=CC=CC=C2)C3=C1C4=CC=CC=C4[CH]3C5=CC=CC=C5)C6=CC=CC=C6 > 4e7295255990f488 $$$$ 157851 ROtclserve11150011232D 0 0.00000 0.000001063992 36 39 0 0 0 0 0 0 0 0 1 V2000 3.8000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 6 13 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 157851 > 1564-51-8 > BrC1=C2C=CC=CC2=C(C(=O)C3=CC=CC=C3)C4=C1C=CC=C4 > 64b02a9e27471c64 $$$$ 157852 ROtclserve11150011232D 0 0.00000 0.000001063995 48 52 0 0 0 0 0 0 0 0 1 V2000 5.5321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 157852 > 19661-53-1 > O=C(C1=CC=CC=C1)C2=C3C=CC=CC3=C(C(=O)C4=CC=CC=C4)C5=CC=CC=C25 > 6af9fdc423bdf04c $$$$ 157853 ROtclserve11150011232D 0 0.00000 0.000001063999 46 50 0 0 0 0 0 0 0 0 1 V2000 3.8000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 157853 > 24451-63-6 > O=C(C1=CC=CC=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C4)C5=C2C=CC=C5 > 990abd40646c73e6 $$$$ 157854 ROtclserve11150011232D 0 0.00000 0.000001064002 42 44 0 0 0 0 0 0 0 0 1 V2000 5.7612 1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8815 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 1.7049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 2.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.4796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 0.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7103 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2955 0.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 2.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7169 3.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 3.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -0.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -0.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -0.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 157854 > CC(C)(CC1=CNC2=C1C=CC=C2)NC(=O)C3=CC=CC=C3 > ec98a742d9acd23e $$$$ 157855 ROtclserve11150011232D 0 0.00000 0.000001064016 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 157855 > COC1=CC=C(C=C1)N=N[S](O)=O > 0d316a2a25230668 $$$$ 157856 ROtclserve11150011232D 0 0.00000 0.000001064022 22 22 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 157856 > 97-60-9 > CC(=O)NC1=CC(=CC=C1O)[N+]([O-])=O > 31301810e92fa8d5 $$$$ 157857 ROtclserve11150011232D 0 0.00000 0.000001064024 25 26 0 0 0 0 0 0 0 0 2 V2000 2.8660 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157857 > [O-][N+](=O)C1=CC(=CC=C1)C2=CCCC(=O)O2 > b4be62b04653622b $$$$ 157858 ROtclserve11150011232D 0 0.00000 0.000001064028 42 45 0 0 0 0 0 0 0 0 1 V2000 5.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 2.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 2.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 2.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 0.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 -0.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 157858 > C1CCC2(C1)CN=C(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4 > e0512abc35a9b20b $$$$ 157859 ROtclserve11150011232D 0 0.00000 0.000001064032 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 157859 > 20373-91-5 > N=C1CCNC[CH]1C#N > 8d9c67dae11775bf $$$$ 157860 ROtclserve11150011232D 0 0.00000 0.000001064039 40 43 0 0 0 0 0 0 0 0 1 V2000 6.2619 -0.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -2.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 1.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 157860 > 25791-28-0 > O=C1N(CC2=CC=CC=C2)C3=C(C=CC=C3)C1=CC4=CC=CC=N4 > d9fab8cbf5b3aca3 $$$$ 157861 ROtclserve11150011232D 0 0.00000 0.00000116624 999-99-9 62 65 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1115 -0.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0896 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7588 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 0.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7403 -0.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 0.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8503 0.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 -1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9682 0.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2101 1.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8241 -1.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4164 -1.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2980 -1.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1736 -1.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2195 -0.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 26 27 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 157861 > 999-99-9 > CC(=O)N1CCC(CC1)CCP(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > ab7c9f84125060ad $$$$ 157862 ROtclserve11150011232D 0 0.00000 0.000001064056 34 35 0 0 0 0 0 0 0 0 2 V2000 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 3 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > 157862 > CCOC(=O)C(CC1=C2C=CC=CC2=[N+]([O-])C=C1)=NO > 6b1b4dd8f640bcd9 $$$$ 157863 ROtclserve11150011232D 0 0.00000 0.000001064081 31 32 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 2 11 -1 12 1 M END > 157863 > CCC(=O)C(=O)CC1=C2C=CC=CC2=[N+]([O-])C=C1 > 85a50e35304c5a5e $$$$ 157864 ROtclserve11150011232D 0 0.00000 0.000001064106 44 46 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -2.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 -3.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 -2.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -0.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 -1.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -1.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -1.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -2.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 -3.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -3.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2969 -3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3090 -3.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 -1.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 -1.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 -0.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 -0.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 157864 > COC1=CC2=C(C=CCC3CCNCC3)C=CC=C2C=C1 > cd08ac797c2f9fca $$$$ 157865 ROtclserve11150011232D 0 0.00000 0.000001064127 48 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6358 -2.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 -2.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6243 -3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5076 -2.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 0.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 0.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 -0.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -1.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 -1.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 -0.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 -0.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 -0.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0043 -3.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6171 -4.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2442 -3.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -2.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 -2.8597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -3.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2969 -3.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 157865 > 38478-64-7 > COC1=CC2=C(C=CCC3CCN(CC3)C(C)=O)C=CN=C2C=C1 > 8bc5a8533d668366 $$$$ 157866 ROtclserve11150011232D 0 0.00000 0.000001064152 28 29 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 1 2 1 M END > 157866 > COC1=CC2=C(C)C=C[N+](=C2C=C1)C > 76f2989d636da6d9 $$$$ 157867 ROtclserve11150011232D 0 0.00000 0.000001064154 44 47 0 0 0 0 0 0 0 0 1 V2000 6.3962 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5301 -0.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 1.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3270 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 2.8019 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -1.2811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4121 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 -2.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -1.7778 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 -0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 2.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 2.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 1.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 0.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 1.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 0.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9287 2.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 2.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -0.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9178 -0.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5107 0.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -1.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -1.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 2 0 0 0 0 13 17 1 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 157867 > CN1CC[C]23CC(=O)[CH](Br)C[CH]2[CH]1CC4=C(Br)C=C(C)C(=C34)O > 68140ea1c6da68af $$$$ 157868 ROtclserve11150011232D 0 0.00000 0.000001064166 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 157868 > OC(=O)[CH](CC1=CC=C(O)C=C1)NCCC#N > 637eed89164882e5 $$$$ 157869 ROtclserve11150011232D 0 0.00000 0.00000116632 999-99-9 51 56 0 0 0 0 0 0 0 0 1 V2000 2.8679 0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 -0.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 -1.9477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 2.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5280 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9137 -2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 0.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 0.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 2.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 2.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 3.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 3.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 1.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -0.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9313 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 1.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 1.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 3.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 3.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 2.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7266 0.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 0.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 2.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -1.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 -2.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 3.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 3.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 3.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 157869 > 999-99-9 > COC1CCC2CC3C4CC5=CNN=C5C6OC1C2C46CCN3C > 933c17a7dede7176 $$$$ 157870 ROtclserve11150011232D 0 0.00000 0.000001064183 52 56 0 0 0 0 0 0 0 0 1 V2000 7.2641 0.8205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3981 0.3205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5320 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 1.8114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1950 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -1.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 2.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 3.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 2.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 1.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 2.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 2.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 0.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 -0.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -0.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -1.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7069 -3.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -2.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 -2.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -3.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 157870 > COC1=CC=C2C[CH]3[CH]4CCC5(C[C]4(CCN3C)C2=C1O)OCCO5 > 2e0a45553ace2748 $$$$ 157871 ROtclserve11150011232D 0 0.00000 0.000001064191 28 28 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 8 1 14 -1 M END > 157871 > CN(CCO)C(=O)C1=CC=C(C=C1)[N+]([O-])=O > 12082d5500791fee $$$$ 157872 ROtclserve11150011232D 0 0.00000 0.000001064201 43 43 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 157872 > 73234-13-6 > CCOC(=O)C(CCNC(=O)C1=CC=CC=C1)C(=O)OCC > 2113182fa75c352f $$$$ 157873 ROtclserve11150011232D 0 0.00000 0.000001064223 62 67 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.4104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1107 0.7430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9961 1.9104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5742 1.9013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8434 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9270 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 1.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8838 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6658 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6778 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9209 -0.5614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9322 -0.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3364 -2.0206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8241 -2.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8490 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7586 -1.6618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 1.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 1.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 0.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6634 1.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 2.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7031 2.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 2.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 1.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3323 0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5187 0.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5287 2.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7316 2.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3773 3.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 2.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4586 -0.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2110 0.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7474 -1.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2853 -0.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7238 -1.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6242 -3.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3869 -3.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2291 -2.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7755 -3.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 18 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 21 34 1 0 0 0 0 34 35 1 0 0 0 0 19 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 33 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 157873 > COC1=C2O[CH]3C4(CC[CH]5[CH]6CC(=C2[C]35CCN6)C=C1)SCCS4.OC(=O)C7=CC=CC=C7 > a71312265afa54cc $$$$ 157874 ROtclserve11150011232D 0 0.00000 0.000001064224 57 63 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -0.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0501 2.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 1.3752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.3843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3787 0.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0012 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 -1.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2001 -1.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 -2.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -3.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -2.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -0.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 2.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 1.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9313 0.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0336 2.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9577 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 2.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2177 3.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2886 3.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.4294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 1.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 0.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 2.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 1.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7266 -0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 0.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 -2.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5533 -1.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -1.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8922 -3.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6549 -3.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -3.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 -3.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 157874 > COC1=C2O[CH]3C4(CC[CH]5[CH]6CC(=C2[C]35CCN6CC7CC7)C=C1)OCCO4 > c76bde0b34449124 $$$$ 157875 ROtclserve11150011232D 0 0.00000 0.000001064236 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 1.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 157875 > 6120-96-3 > NC(=O)C1(CC1)C2=CC=CC=C2 > 0d3f01e643a5a09e $$$$ 157876 ROtclserve11150011232D 0 0.00000 0.000001064257 53 56 0 0 0 0 0 0 0 0 2 V2000 3.7895 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -1.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 0.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 1.0395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1950 -0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 1.0304 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8771 2.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 1.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -2.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 -1.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -2.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -2.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 -0.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 1.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 1.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 0.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 2.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 2.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 1.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9262 2.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 2.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -1.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -2.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 -2.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -2.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 -2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 -1.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 -0.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 1.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -0.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 11 12 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M CHG 1 12 1 M END > 157876 > COC1=CC=C2C[CH]3[CH]4CCCC[C]4(CC[N+]3(C)C)C2=C1OC > e4c430b9815fb7bd $$$$ 157877 ROtclserve11150011232D 0 0.00000 0.000001064267 47 50 0 0 0 0 0 0 0 0 1 V2000 7.2641 0.8018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3981 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5320 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 1.7927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.8018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1950 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -1.2675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3820 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 -2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 0.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 2.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 3.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 2.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 1.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 2.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 2.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 -1.3288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 -0.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -0.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -1.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8119 -2.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 157877 > COC1=CC=C2C[CH]3[CH]4CC[CH](O)C[C]4(CCN3C)C2=C1O > d48dcf866e3e61e2 $$$$ 157878 ROtclserve11150011232D 0 0.00000 0.000001064279 52 54 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -0.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 1.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4964 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -0.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -2.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -1.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 2.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 2.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6430 2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 -2.8023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -0.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -0.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -0.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 0.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 -0.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -2.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9185 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 -2.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 -1.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 2.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 2.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8814 3.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 3.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 2.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 3.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 3.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 2.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 1.2762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 0.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.1648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 0.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 3 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 157878 > COC1=C(OC)C2=C(CC[CH]3CCCC[C]23CCN(C)C#N)C=C1 > c304012d5ae82b04 $$$$ 157879 ROtclserve11150011232D 0 0.00000 0.000001064287 38 41 0 0 0 0 0 0 0 0 1 V2000 5.5425 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 0.6637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6333 -0.0951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8921 0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0601 1.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3190 2.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -2.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 2.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3666 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0884 -1.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 -0.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.6080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 1.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 2.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -1.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 3.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 3.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 3.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 2.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3981 1.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6247 1.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1987 0.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9891 0.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4174 -1.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9840 -0.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 157879 > OC1=CC=CC2=C1[C]3(O)CC[C]2(O)[CH]4CCCC(=O)[CH]34 > 09f403618359c3d2 $$$$ 157880 ROtclserve11150011232D 0 0.00000 0.000001064300 23 23 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 7 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 16 23 1 0 0 0 0 M CHG 2 5 1 10 -1 M END > 157880 > 1772-65-2 > OC(=O)C(=O)C=CC1=CC=CC(=C1)[N+]([O-])=O > 8129d69e2efe0b29 $$$$ 157881 ROtclserve11150011232D 0 0.00000 0.000001064304 21 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 157881 > OC1=CC2=CC=C(N=O)C(=C2C=C1)O > 9577d74d531bfb71 $$$$ 157882 ROtclserve11150011232D 0 0.00000 0.000001064306 45 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0501 3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 2.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3787 1.0927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1950 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 -0.2117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2001 -0.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 -1.9477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9137 -2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5280 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 3.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 3.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 3.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 2.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9313 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 1.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 1.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 2.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 3.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 3.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 3.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7266 0.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 0.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -0.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 -2.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -1.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 157882 > COC1=C2O[CH]3C4=NNC=C4C[CH]5[CH]6CC(=C2[C]35CCN6C)C=C1 > 3d9bef9d3ce1551b $$$$ 157883 ROtclserve11150011232D 0 0.00000 0.000001064318 52 58 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0501 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 1.7249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3787 0.5666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0012 3.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 -0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 -1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 -0.7378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2001 -0.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 -2.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9137 -2.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5280 -1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 3.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 2.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9313 0.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0336 2.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2177 4.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2886 4.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9577 2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 1.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 2.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.8886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 2.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7266 -0.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 0.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -1.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 157883 > COC1=C2O[CH]3C4=NNC=C4C[CH]5[CH]6CC(=C2[C]35CCN6CC7CC7)C=C1 > b85ef2e6074cd20c $$$$ 157884 ROtclserve11150011232D 0 0.00000 0.000001064330 62 67 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0501 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 -0.5807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 -1.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0012 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 -0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2091 1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 3.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 3.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3680 2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1601 1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 -1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -2.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -3.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -3.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -1.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 1.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 0.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 -2.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5051 0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2116 1.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7627 -0.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 -0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 3.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7538 4.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9577 3.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6209 1.5788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 -1.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -1.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -0.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 0.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 0.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 -2.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 -1.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 -3.7021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 -3.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 -4.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -4.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -2.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -3.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 10 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 6 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 157884 > COC1=CC2=C(C[CH]3[CH]4CCCC[C]24CCN3CC5(CC5)C6=CC=CC=C6)C=C1 > d325caae34f0f87f $$$$ 157885 ROtclserve11150011232D 0 0.00000 0.000001064343 34 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -0.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 -1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6903 3.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2477 4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 157885 > COC(=O)C1=C2N=C3C=CC=CC3=NC2=C4C=CC=CC4=C1 > a5b77f18031df4d7 $$$$ 157886 ROtclserve11150011232D 0 0.00000 0.000001064345 58 61 0 0 0 0 0 0 0 0 1 V2000 4.6144 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 3.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 -3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -4.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 -4.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 -4.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8218 1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 1.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 4.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 -2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8450 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -1.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -3.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -4.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 -5.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -5.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -4.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -4.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5056 0.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3551 1.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1380 1.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 1.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5931 2.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9803 3.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 2.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 0.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1994 -0.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 21 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 4 31 1 0 0 0 0 31 32 2 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 157886 > 79971-22-5 > CN(C)C1=CC=C(C=C1)C(=CC2=CC(=O)C(=O)C3=C2C=CC=C3)C4=CC=C(C=C4)N(C)C > 64285e15108e8b09 $$$$ 157887 ROtclserve11150011232D 0 0.00000 0.00000116650 999-99-9 53 58 0 0 0 0 0 0 0 0 2 V2000 5.4359 -3.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -2.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 -3.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 -1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -3.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5657 -4.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6521 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -1.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6734 -2.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 3.2940 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2991 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9991 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 4.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 3.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 0.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -2.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 -4.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -4.7931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -3.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 2.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 -0.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -1.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0847 -2.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 1.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 1.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 3.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 2.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 0.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4862 0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -0.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6055 -1.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 4.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 4.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 4.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 3.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 4.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 4.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 6 9 1 0 0 0 0 13 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M CHG 1 20 1 M END > 157887 > 999-99-9 > CN1C(=O)C2(C3CC4C(CO3)C5C2C4(CO)C[N+]5(C)C)C6=CC=CC=C16 > e6223332f75efaae $$$$ 157888 ROtclserve11150011232D 0 0.00000 0.000001064346 22 22 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157888 > 17589-67-2 > OC(=O)CC(=O)C1=CC(=CC=C1)[N+]([O-])=O > fa0319da286a3c0f $$$$ 157889 ROtclserve11150011232D 0 0.00000 0.000001064366 21 21 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 2 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 15 21 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157889 > OC(=O)C(Br)=CC1=CC(=CC=C1)[N+]([O-])=O > 6c4e1330211947b1 $$$$ 157890 ROtclserve11150011232D 0 0.00000 0.000001064368 41 44 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 -2.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 -2.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -2.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -1.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -0.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 0.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 157890 > CC1=CC=C(OC2=C3CCCCC3=NC4=C2C=CC=C4)C=C1 > 0b6653a27406003c $$$$ 157891 ROtclserve11150011232D 0 0.00000 0.000001064369 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 157891 > 20765-04-2 > CCOC1=CC(=O)C(=CC1=O)OCC > 97b0e2c57a648620 $$$$ 157892 ROtclserve11150011232D 0 0.00000 0.000001064374 22 23 0 0 0 0 0 0 0 0 1 V2000 4.6144 2.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 -2.5446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -1.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -2.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 157892 > 79971-37-2 > O=C1C=C(CC#N)C2=C(C=CC=C2)C1=O > 283969e419e7f1b6 $$$$ 157893 ROtclserve11150011232D 0 0.00000 0.00000116656 999-99-9 68 71 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.4723 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4762 -1.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5782 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3783 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2462 -1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3703 0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4602 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3911 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4602 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8343 0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3075 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0383 1.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8343 2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2463 2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0641 0.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8524 -2.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4700 -3.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0923 -2.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9690 -0.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3601 -1.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9383 -2.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7844 -1.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5542 -0.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9819 -0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5748 0.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4650 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7964 0.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9828 0.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8597 1.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8414 -0.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1159 1.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7011 1.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9928 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1957 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8414 2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8527 2.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3752 3.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6398 2.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3925 1.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5041 1.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 0.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8882 -0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 9 11 1 0 0 0 0 23 24 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 34 36 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 11 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 157893 > 999-99-9 > COC1=CC2=C(CC3C4CC(=C(C)CC24CCN3C)C)C=C1.OC5=C(C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 29e81182c04e2805 $$$$ 157894 ROtclserve11150011232D 0 0.00000 0.000001064382 75 79 0 0 0 0 0 0 0 0 1 V2000 9.0266 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 -1.3139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2946 -0.8139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4285 -0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -3.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3765 -2.3623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3846 -1.3207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4411 -2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -1.2846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4577 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -2.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 0.1861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0266 -0.8139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9206 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 -0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 0.2069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9206 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8955 1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8151 3.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7704 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7704 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6345 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6345 2.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7166 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 -2.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3366 -1.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7385 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 -0.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -3.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 -3.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -3.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 -1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 -3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -2.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 -0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -0.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -0.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 0.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 -3.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -3.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3947 -2.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 -2.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 0.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 0.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5591 1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5659 -0.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5160 -1.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3142 -1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0357 -1.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4375 -0.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3624 -0.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3527 2.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3224 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1702 -0.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 0.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6321 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6466 1.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 1.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4066 1.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 20 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 26 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 M END > 157894 > CC1=C(O)C(=O)C=C2[CH]1CC[CH]3[C]2(C)CC[C]4(C)[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O > aa64de32f6da059e $$$$ 157895 ROtclserve11150011232D 0 0.00000 0.000001064390 32 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 1.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1642 2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3482 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3649 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -2.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 0.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7024 3.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6895 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8790 -1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 -3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 -4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 157895 > N#CCC1=C2C=CC=CC2=C3N=C4C=CC=CC4=NC3=C1 > ed4fec3f2741009b $$$$ 157896 ROtclserve11150011232D 0 0.00000 0.000001064395 41 44 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.0226 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8679 -0.4741 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8718 -1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0501 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 1.0410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 0.0501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1950 -0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -1.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 1.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 2.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 2.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 1.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 1.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 0.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 1.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 -0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7203 -1.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -2.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -1.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -2.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157896 > CN1CC[C]23CC=CC[CH]2[CH]1CC4=C3C=C(C=C4)[N+]([O-])=O > bbc8887bf2cfcbb5 $$$$ 157897 ROtclserve11150011232D 0 0.00000 0.000001064405 31 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 157897 > 52222-87-4 > OC1=CC2=C(C=C1)C=C(C=C2)C(=O)C3=CC=CC=C3 > e131b9efb7889aed $$$$ 157898 ROtclserve11150011232D 0 0.00000 0.000001064407 54 57 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 -1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2158 -1.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 -1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 0.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2158 1.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 13 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 28 30 1 0 0 0 0 2 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 157898 > COC1=CC=C(C=C1)C(=CC2=CC(=O)C3=C(CCCC3)C2=O)C4=CC=C(OC)C=C4 > 02ccb97aeafd56bf $$$$ 157899 ROtclserve11150011232D 0 0.00000 0.000001064422 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 157899 > 79971-33-8 > COC1=C2C=CC=CC2=C(OC)C(=C1)CC(O)=O > 21a61dbb03779417 $$$$ 157900 ROtclserve11150011232D 0 0.00000 0.000001064438 66 69 0 0 0 0 0 0 0 0 1 V2000 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 12 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 27 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 4 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 157900 > 79971-26-9 > COC1=C2C=CC=CC2=C(OC)C(=C1)C=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C > 85a1efe983af7664 $$$$ 157901 ROtclserve11150011232D 0 0.00000 0.000001064439 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 10 11 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 157901 > 53772-33-1 > COC1=C2C=CC=CC2=C(OC)C(=C1C)Br > 6559e95d6f1cf24d $$$$ 157902 ROtclserve11150011232D 0 0.00000 0.000001064443 62 65 0 0 0 0 0 0 0 0 1 V2000 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 15 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 6 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 5 35 1 0 0 0 0 2 36 2 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 157902 > COC1=CC=C(C=C1)C(=CC2=CC(=C3C=CC=CC3=C2OC(C)=O)OC(C)=O)C4=CC=C(OC)C=C4 > 89cfcfad8936ab08 $$$$ 157903 ROtclserve11150011232D 0 0.00000 0.000001064444 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 13 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 157903 > COC1=C2C=CC=CC2=C(OC)C(=C1CBr)CBr > 416406b9948fac4d $$$$ 157904 ROtclserve11150011232D 0 0.00000 0.000001064452 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 157904 > 22057-80-3 > CN(C)C1=CC=C(C=C1)C(=C)C2=CC=CC=C2 > c2d3b7a9d7f4026a $$$$ 157905 ROtclserve11150011232D 0 0.00000 0.000001064453 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 157905 > 30035-62-2 > CC=C(C1=CC=CC=C1)C2=CC=C(C=C2)N(C)C > 8276a85f10d4afb2 $$$$ 157906 ROtclserve11150011232D 0 0.00000 0.000001064456 46 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 0.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -0.9501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5442 -1.4709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4422 -0.9431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4261 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 3.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 -3.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 1.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 0.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -0.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -1.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 0.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 3.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 2.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 1.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 0.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -1.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 -0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -3.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 -2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -3.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -2.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -3.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 -0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 1.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 157906 > 15121-15-0 > COC1=CC=C2C[CH]3N(C)CC[C]34CCCC[CH]4C2=C1O > ad629e37a90ce4db $$$$ 157907 ROtclserve11150011232D 0 0.00000 0.000001064477 39 39 0 0 0 0 0 0 0 0 1 V2000 7.3347 3.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 3.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 2.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 2.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 3.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5823 2.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 0.4964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3611 1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 -2.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -1.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 2.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9513 3.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 4.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 4.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 3.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 3.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 0.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 -0.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -3.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -4.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -4.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -3.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -2.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 1.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 157907 > CCOC(=O)C[CH]1C[C](CN)(CO1)C(=O)OCC > 8eedab7b5157ee2e $$$$ 157908 ROtclserve11150011232D 0 0.00000 0.00000116671 19964-09-1 44 45 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3082 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5482 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 2 0 0 0 0 12 14 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 1 -1 7 1 M END > 157908 > 19964-09-1 > COC1=CC(=[N+](C)C(=C1)C2=CC=CC=C2)C3=CC=CC=C3.F[B-](F)(F)F > f426a3e5edcb3ad0 $$$$ 157909 ROtclserve11150011232D 0 0.00000 0.000001064498 35 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 157909 > 19792-54-2 > CN1C(=CC(=O)C=C1C2=CC=CC=C2)C3=CC=CC=C3 > 191e3dafaa7dbb00 $$$$ 157910 ROtclserve11150011232D 0 0.00000 0.000001064500 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 157910 > 767-83-9 > CN1C(=CC(=O)C=C1C)C > bf0023a4318b678d $$$$ 157911 ROtclserve11150011232D 0 0.00000 0.000001064501 11 11 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 157911 > 4562-27-0 > OC1=CC=NC=N1 > dfe56e50c44b18f6 $$$$ 157912 ROtclserve11150011232D 0 0.00000 0.000001064503 14 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > 157912 > 2228-30-0 > CN1C=CC(=O)N=C1 > beac16e1033a70d8 $$$$ 157913 ROtclserve11150011232D 0 0.00000 0.000001064504 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 157913 > 18542-87-5 > CC1=CSC=C(C)C1=S > 1c13d48171e9970d $$$$ 157914 ROtclserve11150011232D 0 0.00000 0.000001064505 11 11 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 2 9 1 0 0 0 0 6 8 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > 157914 > BrC1=COC=C(Br)C1=O > d038fdb67bdbd6ec $$$$ 157915 ROtclserve11150011232D 0 0.00000 0.000001064506 46 48 0 0 0 0 0 0 0 0 2 V2000 8.4333 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6745 -1.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7603 0.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 0.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -2.5645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2247 -3.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3057 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8625 0.7816 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8966 1.0404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.4887 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.2921 3.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1876 2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9242 1.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2740 2.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6654 0.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4065 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4973 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7561 0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3069 1.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 -0.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -2.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -1.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9087 3.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3569 4.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6755 3.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3044 2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5262 3.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7076 3.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 2.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8077 -0.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2461 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0054 -0.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2853 -0.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0886 -0.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3474 0.6080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9682 1.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 1 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 4 13 1 15 -1 16 1 18 -1 M END > 157915 > CC1(C)[CH]2CC[C]1(C)C(=O)C2=CNNC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O > c8fcfe97eee7dece $$$$ 157916 ROtclserve11150011232D 0 0.00000 0.000001064515 30 31 0 0 0 0 0 0 0 0 1 V2000 6.6122 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3932 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 0.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6390 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -2.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 -1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -1.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 -2.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -1.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1143 2.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 3.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 2.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 2.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 1.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 0.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 0.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -1.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5531 -0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1738 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2943 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 157916 > 49738-86-5 > CC1(C)[CH]2CC[C]1(C)C(=O)C2=CN > 9ad3c8b1ab2d553c $$$$ 157917 ROtclserve11150011232D 0 0.00000 0.00000116680 32490-39-4 23 22 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 1 -1 7 1 M END > 157917 > 32490-39-4 > CN1C=CC(=O)[N+](=C1)C.F[B-](F)(F)F > 2425ecc64aab6269 $$$$ 157918 ROtclserve11150011232D 0 0.00000 0.00000116681 999-99-9 34 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6371 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1593 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9051 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4691 -1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2639 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2458 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 -2.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7279 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 -0.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -1.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -2.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9772 -1.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2570 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0604 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 2.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3287 3.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 2.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 2.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9936 1.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2761 0.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3192 -0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9400 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -0.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 0.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M RAD 1 1 2 M END > 157918 > 999-99-9 > CC1(C)C2CCC1(C)C(=O)C2N.F[B](F)(F)F > 7e5a598922ce2595 $$$$ 157919 ROtclserve11150011232D 0 0.00000 0.000001064517 78 81 0 0 0 0 0 0 0 0 1 V2000 5.6028 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 -1.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5051 -1.1304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3711 -1.6304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2371 -1.1304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2371 -0.1304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2371 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0509 3.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0724 3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7617 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7832 2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4725 1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4940 1.1249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1834 0.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4045 4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7670 -0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1834 -1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3711 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 -0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 -2.6788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6516 -3.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -3.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 -0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 -0.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 -0.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -0.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -1.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3028 -1.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2371 1.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6171 0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1787 3.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6575 3.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9230 4.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 3.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7823 1.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3755 2.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7626 2.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1694 2.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4931 0.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0863 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 0.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7959 0.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 4.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9905 4.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9431 3.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2877 2.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 2.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3647 1.4551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2278 -1.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2278 -0.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9323 -2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7207 -1.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -0.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6052 -3.2523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 -2.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -3.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -3.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -3.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -3.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 -0.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 -0.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -4.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -4.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -4.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 28 29 3 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 157919 > 2981-42-2 > COC1=C(C[C]2(C)[CH](CC[CH]3[CH]4CC[CH]([CH](C)CCCC(C)C)[C]4(C)CC[CH]23)C1)C#N > 9bbc2b82d0bbcb57 $$$$ 157920 ROtclserve11150011232D 0 0.00000 0.000001064520 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > 157920 > 3256-26-6 > CNC1=NCCCC1 > ae530a745073d20b $$$$ 157921 ROtclserve11150011232D 0 0.00000 0.000001064521 72 75 0 0 0 0 0 0 0 0 1 V2000 7.3931 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7587 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.1559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8076 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2068 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5605 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -2.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -3.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3347 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8135 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0790 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0219 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0990 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > 157921 > 29374-80-9 > CC(C)CCC[CH](C)[CH]1CC[CH]2C3=CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C > 14bd2b1ddf5d930b $$$$ 157922 ROtclserve11150011232D 0 0.00000 0.000001064535 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 157922 > 2044-27-1 > CN1C=CC=CC1=S > 2615164065084098 $$$$ 157923 ROtclserve11150011232D 0 0.00000 0.00000116686 19766-06-4 24 23 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 1 -1 9 1 M END > 157923 > 19766-06-4 > CSC1=[N+](C)C=CC=C1.F[B-](F)(F)F > b93413f5f5e4644b $$$$ 157924 ROtclserve11150011232D 0 0.00000 0.000001064536 72 75 0 0 0 0 0 0 0 0 1 V2000 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 157924 > O=C(NCCN[CH]([CH](NCCNC(=O)C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > d89c8055fad785de $$$$ 157925 ROtclserve11150011232D 0 0.00000 0.000001064561 54 57 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 6 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 157925 > 64042-50-8 > C(CN=C(C1=CC=CC=C1)C2=CC=CC=C2)N=C(C3=CC=CC=C3)C4=CC=CC=C4 > 2778dc663957db9a $$$$ 157926 ROtclserve11150011232D 0 0.00000 0.000001064586 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 157926 > 25558-11-6 > O=C(NCCN=CC1=CC=CC=C1)C2=CC=CC=C2 > c616bc718d5f066c $$$$ 157927 ROtclserve11150011232D 0 0.00000 0.000001064600 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 157927 > CC(=O)NCCN=CC1=CC=CC=C1 > f5cc3a1a7429bf0b $$$$ 157928 ROtclserve11150011232D 0 0.00000 0.000001064625 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 157928 > 953-21-9 > C1=CC=C(C=C1)C=CC=NC2=CC=CC=C2 > 8f35a448dfcd7356 $$$$ 157929 ROtclserve11150011232D 0 0.00000 0.00000116692 1581-55-1 39 40 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 157929 > 1581-55-1 > F[B-](F)(F)F.C1=CC=C(C=C1)[O+](C2=CC=CC=C2)C3=CC=CC=C3 > c953d273767caa00 $$$$ 157930 ROtclserve11150011232D 0 0.00000 0.000001064627 43 45 0 0 0 0 0 0 0 0 2 V2000 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M CHG 1 8 1 M END > 157930 > 22417-22-7 > CC1=CC=C(C=C1)[S+](C2=CC=C(C)C=C2)C3=CC=C(C)C=C3 > ea12deebf66aeabc $$$$ 157931 ROtclserve11150011232D 0 0.00000 0.00000116694 22743-99-3 48 49 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 157931 > 22743-99-3 > CC1=CC=C(C=C1)[S+](C2=CC=C(C)C=C2)C3=CC=C(C)C=C3.F[B-](F)(F)F > 15a3181aa3c448cf $$$$ 157932 ROtclserve11150011232D 0 0.00000 0.000001064633 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 157932 > 2314-54-7 > S=C(SC1=CC=CC=C1)SC2=CC=CC=C2 > a1bdb5aae88ef5d6 $$$$ 157933 ROtclserve11150011232D 0 0.00000 0.000001064638 38 40 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 157933 > 16222-09-6 > O=C([CH](SC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3 > 267114d0561307e8 $$$$ 157934 ROtclserve11150011232D 0 0.00000 0.000001064650 44 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 157934 > 35088-71-2 > COC1=CC=C(C=C1)C(SC2=CC=CC=C2)C3=CC=C(OC)C=C3 > a6c188e98a600588 $$$$ 157935 ROtclserve11150011232D 0 0.00000 0.000001064652 35 37 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 157935 > O=C1CN[CH]([CH](N1)C2=CC=CC=C2)C3=CC=CC=C3 > cb17165ba3045a1b $$$$ 157936 ROtclserve11150011232D 0 0.00000 0.000001064671 25 27 0 0 0 0 0 0 0 0 1 V2000 5.0724 -2.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -0.5813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5693 0.2847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0601 1.3846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8921 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8013 0.4187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3235 2.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 1.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -1.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -1.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 0.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 1.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4834 0.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1041 1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 -0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2246 -0.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 0.8225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 2.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 157936 > O=C1NNC(=O)[CH]2[CH]3CC[CH](C3)[CH]12 > abf999f819dfd8e9 $$$$ 157937 ROtclserve11150011232D 0 0.00000 0.000001064675 35 37 0 0 0 0 0 0 0 0 1 V2000 8.1654 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5803 1.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6262 2.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 2.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 0.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9108 0.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 157937 > 1632-82-2 > CCN1C=NC(=C1C2=CC=CC=C2)C3=CC=CC=C3 > f9087072b683fe4d $$$$ 157938 ROtclserve11150011232D 0 0.00000 0.000001064686 33 34 0 0 0 0 0 0 0 0 1 V2000 3.8660 -1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 0.8343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 1.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -0.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6144 -1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 1.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 1.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 1.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 2.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 1.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 -0.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -0.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 -1.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -1.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -2.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2344 -1.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 157938 > C[CH]1CC(=O)O[CH]2CC(C)(C)CC(=O)[CH]12 > 1b34995303af871d $$$$ 157939 ROtclserve11150011232D 0 0.00000 0.000001064709 42 44 0 0 0 0 0 0 0 0 1 V2000 5.0322 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.1838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 -0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 1.3404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 -1.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -1.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -0.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -1.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5692 -1.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 -0.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 0.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 2.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 2.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 1.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 2.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 2.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 1.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -0.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -0.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -1.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -2.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 -2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 -2.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 12 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > 157939 > CC1(C)[CH](O)CC[C]2(C)C1=CCCC23OCCO3 > 171b6a26010b25c7 $$$$ 157940 ROtclserve11150011232D 0 0.00000 0.000001064718 40 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 3.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 3.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 3.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 3.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 3.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 3.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 0.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 0.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 157940 > CC1(C)CCC[C]2(C)C(=CC(=O)C=C12)OCCO > 0602ac08aa9310dd $$$$ 157943 ROtclserve11150011232D 0 0.00000 0.000001064736 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4920 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -2.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -2.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -1.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 1.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 1.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7941 2.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 157943 > C[CH]1N[CH](CC2=C1C=C(O)C(=C2)O)C(O)=O > 719fa9cae28ad164 $$$$ 157944 ROtclserve11150011232D 0 0.00000 0.000001064758 38 40 0 0 0 0 0 0 0 0 1 V2000 5.9674 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6103 2.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6318 2.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1565 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.9122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5458 3.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 1.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 1.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 2.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 2.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 3.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 3.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 4.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 157944 > CSC1=C2N=CN(NC[CH]3O[CH](C)OC[CH]3O)C2=NC=N1 > c3197c48731d29bf $$$$ 157945 ROtclserve11150011232D 0 0.00000 0.000001064783 59 61 0 0 0 0 0 0 0 0 2 V2000 13.2583 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 25 32 2 0 0 0 0 26 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 21 35 2 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157945 > COC(=O)C1=CC=C(C=C1)N(C)CC(=O)CNC2=NC(=NC(=C2[N+]([O-])=O)SCC3=CC=CC=C3)N > 9687ca9af4fcd7a8 $$$$ 157946 ROtclserve11150011232D 0 0.00000 0.000001064786 63 65 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7263 0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9561 2.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 1.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5981 2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0506 -0.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1865 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3186 -0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4545 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4583 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9185 -0.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7826 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0467 -1.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1904 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9561 0.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3259 0.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1230 0.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3979 2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2181 2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6005 2.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9781 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3162 -1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9163 -0.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4706 -1.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3184 -1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0947 -0.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7285 1.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3287 1.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 12 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 30 37 2 0 0 0 0 31 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 23 40 2 0 0 0 0 27 40 1 0 0 0 0 26 41 1 0 0 0 0 14 41 2 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > 157946 > CCO.COC(=O)C1=CC=C(C=C1)N(C)CC2=NC3=C(N=C2)N=C(N)N=C3SCC4=CC=CC=C4 > e291bf729130413f $$$$ 157947 ROtclserve11150011232D 0 0.00000 0.000001064787 75 78 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 0.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0448 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1807 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -0.0188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7653 -4.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9012 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9050 -3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1730 -3.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0525 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9166 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7845 0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6486 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 2.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 1.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6550 -1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2591 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5705 -0.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9664 -1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1869 0.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4532 -5.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3010 -4.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0773 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2910 -3.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6869 -4.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1849 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3878 0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3366 -0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1844 -0.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9607 0.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -0.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 13 18 2 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 26 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 27 34 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 35 39 2 0 0 0 0 25 40 2 0 0 0 0 24 41 1 0 0 0 0 41 42 2 0 0 0 0 21 42 1 0 0 0 0 16 43 1 0 0 0 0 5 43 2 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > 157947 > 51043-66-4 > CCOC(=O)CC[CH](NC(=O)C1=CC=C(NCC2=NC3=C(N=N2)N=C(N)N=C3SCC4=CC=CC=C4)C=C1)C(=O)OCC > 88d5cadb418569cd $$$$ 157948 ROtclserve11150011232D 0 0.00000 0.000001064798 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 1.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 1.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3902 2.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 2.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 0.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5231 0.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0007 0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 10 14 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 157948 > CN(C)N=NC1=C(N=CN1)C(=O)NC2CCCCC2 > 431d41797fa0be43 $$$$ 157949 ROtclserve11150011232D 0 0.00000 0.000001064804 23 23 0 0 0 0 0 0 0 0 1 V2000 8.7576 1.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -0.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.3638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0841 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -1.9548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -1.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 1.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 0.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -2.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -2.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -2.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -0.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 157949 > 28177-14-2 > NC(=O)C1=C(N=CN1)N=NNCCCl > 2508b814ebc237b4 $$$$ 157950 ROtclserve11150011232D 0 0.00000 0.000001064827 28 27 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 4 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 157950 > 27640-20-6 > NC(=O)N(CCCCN(N=O)C(N)=O)N=O > 04fa9ba8f4d4cb08 $$$$ 157951 ROtclserve11150011232D 0 0.00000 0.000001064833 31 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0352 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0352 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0352 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2731 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 0.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 4.0352 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 0.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 1.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 2.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 2.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 3.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 1.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 5 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 1 12 1 M END > 157951 > NC(=O)C1=C(C(=CC(=C1)I)I)[N+]2=NN(CCCl)CC2 > d4af1b61ad1bf0ef $$$$ 157952 ROtclserve11150011232D 0 0.00000 0.000001064858 32 32 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 2 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 157952 > NC(=O)C1=C(C=CC(=C1)Cl)N=NN(CCCl)CCCl > d2fa9b017720959c $$$$ 157953 ROtclserve11150011232D 0 0.00000 0.000001064863 33 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8692 0.5674 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.5131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 1.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 157953 > 14782-61-7 > CC(C)OC1=CC2=C(NC3=CC(=CC=C3S2)Cl)C=C1 > 6cfc5ddf4819a998 $$$$ 157954 ROtclserve11150011232D 0 0.00000 0.000001064871 70 69 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.5163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 -4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 -4.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -5.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 4.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 3.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 1.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 0.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -0.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -3.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -3.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -2.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9607 -1.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1636 -1.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1182 -3.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 -2.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -3.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3655 -5.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1601 -5.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 -4.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 2 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > 157954 > 5183-02-8 > CCOC(=O)C(CCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC > e84f63b1476b9c81 $$$$ 157955 ROtclserve11150011232D 0 0.00000 0.000001064887 31 31 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 157955 > 78701-56-1 > CCCC(=O)NC1=C(OC)C=C(C=C1)[N+]([O-])=O > 22b8430d5003900e $$$$ 157956 ROtclserve11150011232D 0 0.00000 0.000001064907 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 157956 > CCCC(=O)NC1=C(OC)C=C(N)C=C1 > bb3da44e53158630 $$$$ 157957 ROtclserve11150011232D 0 0.00000 0.000001064927 16 15 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 157957 > 2003-34-1 > ClCCNCCBr > 2413ea52601c7a99 $$$$ 157958 ROtclserve11150011232D 0 0.00000 0.000001064952 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7427 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.4552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -0.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 -1.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 0.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 3.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 1.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 1.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -0.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 157958 > 17954-31-3 > CCOC(=O)N1C=CC2=C(C=CC=C2)[CH]1C(=N)NO > 612319969b75ac64 $$$$ 157959 ROtclserve11150011232D 0 0.00000 0.000001064977 26 26 0 0 0 0 0 0 0 0 1 V2000 3.6750 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 157959 > 41757-75-9 > ON(O)NC(=N)NN=C1CCCC1 > 2e051361d1a88a5b $$$$ 157960 ROtclserve11150011232D 0 0.00000 0.000001064986 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 13 20 2 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 157960 > 41467-93-0 > ON(O)NC(=N)NN=CC1=C(F)C(=C(F)C(=C1F)F)F > 09151a6e8b217b8d $$$$ 157961 ROtclserve11150011232D 0 0.00000 0.000001064998 45 48 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -3.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -4.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 4.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -3.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -3.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -2.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M CHG 1 2 1 M END > 157961 > 67258-25-7 > C[N+]1=C(CCCC2=C3C=CC=CC3=CC=N2)C4=CC=CC=C4C=C1 > d7b793ffba5682d6 $$$$ 157962 ROtclserve11150011232D 0 0.00000 0.000001065023 33 36 0 0 0 0 0 0 0 0 1 V2000 3.1855 -0.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 -0.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2494 0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 0.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 0.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8824 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -2.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -1.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 1.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 2.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 3.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 2.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 2.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 2.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 1.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 0.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -0.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 -2.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0079 -3.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -1.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 157962 > 40323-53-3 > CC(=O)N1C(=O)[C]2(NC3=CC=CN=C3N2)C4=CC=CC=C14 > 6e99ffb915bbddc8 $$$$ 157964 ROtclserve11150011232D 0 0.00000 0.000001065029 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 157964 > ON(O)NC(=N)NN=C(C1=CC=CC=C1)C2=CC=CC=C2 > 243523c5fca22a9d $$$$ 157965 ROtclserve11150011232D 0 0.00000 0.000001065042 33 32 0 0 0 0 0 0 0 0 1 V2000 5.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 157965 > 24124-04-7 > CCOC(=O)C(O)(C(C)C)C(=O)OCC > 0a682f8b530069a0 $$$$ 157966 ROtclserve11150011232D 0 0.00000 0.000001065052 39 42 0 0 0 0 0 0 0 0 1 V2000 5.5272 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 -0.7494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3609 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8459 0.1320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 -2.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -2.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 -1.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -1.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4526 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 1.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -0.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -1.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 1.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6458 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 2 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 3 11 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 157966 > 4579-64-0 > COC(=O)[CH]1CN(C)[CH]2CC3=CNC4=C3C(=CC=C4)C2=C1 > 8aaf2afd67ae2f8e $$$$ 157967 ROtclserve11150011232D 0 0.00000 0.000001065077 56 57 0 0 0 0 0 0 0 0 1 V2000 5.6906 -2.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.4756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8246 0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 3.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4227 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -1.3416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -3.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -2.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 0.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 1.6070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 0.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 1.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 2.8344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 3.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 2.8344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 1.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 0.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 1.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 -1.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7327 -1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9596 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1127 0.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -1.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 -2.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -1.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -2.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -3.0237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -1.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 0.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 0.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 157967 > 60807-01-4 > CCOC(=O)[C](OCC1=CC=CC=C1)(C(C)C)C(=O)N2CCCCCC2=O > 72dc7c4c65bdc1d8 $$$$ 157968 ROtclserve11150011232D 0 0.00000 0.000001065082 13 13 0 0 0 0 0 0 0 0 1 V2000 3.9538 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > 157968 > 14016-01-4 > NC(=O)C1=CC(=O)NO1 > eab940de57f2a47e $$$$ 157969 ROtclserve11150011232D 0 0.00000 0.000001065084 37 37 0 0 0 0 0 0 0 0 1 V2000 9.6237 -0.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -1.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -3.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -2.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -2.8258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4897 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 0.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 -0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -3.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2413 -1.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4601 -0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4116 3.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0131 2.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7997 2.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0266 3.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1797 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 7 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 157969 > 41230-58-4 > CCOC(=O)C(=O)NC1=C(NC(=O)C(=O)OCC)C(=NO1)C > 65138396f32ea188 $$$$ 157970 ROtclserve11150011232D 0 0.00000 0.000001065092 26 26 0 0 0 0 0 0 0 0 1 V2000 6.2353 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -2.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 -1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -1.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 3 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 157970 > 41230-57-3 > CCOC(=O)C(=O)NC1=C(N)ON=C1C > 2481e18c11c022f2 $$$$ 157971 ROtclserve11150011232D 0 0.00000 0.000001065105 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 157971 > 39204-51-8 > CC(=O)NCC1=CN=CC=N1 > a7e30a23739c538c $$$$ 157972 ROtclserve11150011232D 0 0.00000 0.000001065118 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 157972 > 39204-50-7 > O=CNCC1=CN=CC=N1 > ab2a389446bb919b $$$$ 157973 ROtclserve11150011232D 0 0.00000 0.000001065131 14 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 157973 > 274-49-7 > C1=CN2C=NC=C2C=N1 > 6dd956b3ea819a13 $$$$ 157974 ROtclserve11150011232D 0 0.00000 0.000001065132 38 41 0 0 0 0 0 0 0 0 1 V2000 5.7788 1.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 0.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0388 -0.5961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0878 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.9621 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -0.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9851 -0.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9851 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5849 2.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9170 3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 3.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 1.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 -1.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6883 1.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1916 2.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1097 4.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5245 3.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 2.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 2 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 3 20 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 7 8 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 157974 > 35053-67-9 > O=C1[CH]2ON=C([CH]2C(=O)N1OS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 8a17828917626c34 $$$$ 157975 ROtclserve11150011232D 0 0.00000 0.00000116735 999-99-9 19 20 0 0 0 0 0 0 0 0 1 V2000 2.7412 0.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -0.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 1.4142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -1.4142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -0.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 0.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 M END > 157975 > 999-99-9 > N[Pt]12(N)(NS(=O)(=O)O1)NS(=O)(=O)O2 > aa37fb799ef85329 $$$$ 157976 ROtclserve11150011232D 0 0.00000 0.000001065148 26 27 0 0 0 0 0 0 0 0 1 V2000 3.5000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 1.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 0.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 1.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 -1.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -0.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 -1.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 157976 > 41666-78-8 > CCC1C(=O)O[Pt]2(NCCN2)OC1=O > 1d804edfd2a5a477 $$$$ 157977 ROtclserve11150011232D 0 0.00000 0.00000116737 999-99-9 23 25 0 0 0 0 0 0 0 0 1 V2000 5.1743 -1.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -0.4159 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 0.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.2912 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -0.4159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -0.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -0.4159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 1.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 157977 > 999-99-9 > O=S1(=O)N[Pt]23(NCCN2)(NOS3(=O)=O)O1 > 9881c81cbb037941 $$$$ 157978 ROtclserve11150011232D 0 0.00000 0.000001065157 17 17 0 0 0 0 0 0 0 0 1 V2000 5.1646 0.2604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 0.2604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -1.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -1.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -0.5486 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 -2.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -2.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -2.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -2.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 4 11 1 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 157978 > N#CS[Pt]1(NCCN1)SC#N > 3ea58297d8c27d42 $$$$ 157979 ROtclserve11150011232D 0 0.00000 0.000001065180 17 17 0 0 0 0 0 0 0 0 2 V2000 4.7062 1.6407 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3479 0.7071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3424 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 0.7071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1778 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 1.6407 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.1019 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 4 11 1 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M CHG 4 1 -1 2 1 4 1 6 -1 M END > 157979 > [O-][N+](=O)[Pt]1(NCCN1)[N+]([O-])=O > dc00d1520c55c156 $$$$ 157980 ROtclserve11150011232D 0 0.00000 0.000001065186 13 13 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.1739 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.1739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3649 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > 157980 > 52269-75-7 > Cl[Pt]1(Br)NCCN1 > 2d6c73857966e795 $$$$ 157981 ROtclserve11150011232D 0 0.00000 0.000001065189 16 16 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.5784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.5784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9511 0.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7694 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 157981 > 33727-98-9 > C[CH]1CN[Pt](Cl)(Cl)N1 > 49a5dadf9d092b0b $$$$ 157982 ROtclserve11150011232D 0 0.00000 0.000001065195 31 32 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 21 1 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 4 1 13 1 M END > 157982 > 41637-07-4 > OC(=O)C1=CC=C[N+](=C1)[Pt](Cl)(Cl)[N+]2=CC(=CC=C2)C(O)=O > 5a3f0cd34bea4026 $$$$ 157983 ROtclserve11150011232D 0 0.00000 0.000001065205 80 79 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 157983 > 15874-03-0 > CCCCCC(CCCCC)CCCCC(CCCCC)CCCCC > 79f63b050ee04d2b $$$$ 157984 ROtclserve11150011232D 0 0.00000 0.000001065210 80 79 0 0 0 0 0 0 0 0 1 V2000 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 157984 > 55282-12-7 > CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC > 014963d8ef5688c3 $$$$ 157985 ROtclserve11150011232D 0 0.00000 0.000001065220 77 76 0 0 0 0 0 0 0 0 1 V2000 15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 M END > 157985 > 7225-64-1 > CCCCCCCCC(CCCCCCCC)CCCCCCCC > 628a28d308aa756c $$$$ 157986 ROtclserve11150011232D 0 0.00000 0.000001065225 75 74 0 0 0 0 0 0 0 0 1 V2000 15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 16 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 M END > 157986 > 24306-18-1 > CCCCCCCCC(CCCCCCCC)=CCCCCCCC > c40a0fa1e8ce13c1 $$$$ 157987 ROtclserve11150011232D 0 0.00000 0.000001065239 80 79 0 0 0 0 0 0 0 0 1 V2000 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0105 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6305 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 157987 > 14739-72-1 > CCCCCCCCCCC(CCCCC)CCCCCCCCCC > 5e01a56317f9d1d2 $$$$ 157988 ROtclserve11150011232D 0 0.00000 0.000001065244 80 79 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7645 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1445 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 157988 > 55333-99-8 > CCCCCCCCCCCCCC(CCCCCC)CCCCCC > 1f0b039b62a243dd $$$$ 157989 ROtclserve11150011232D 0 0.00000 0.000001065249 73 73 0 0 0 0 0 0 0 0 1 V2000 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 M END > 157989 > 6703-78-2 > CCCCCCCCCCC(=CCCCCCCCCC)C1=CC=CC=C1 > cc4d5071b5908e2a $$$$ 157990 ROtclserve11150011232D 0 0.00000 0.000001065255 80 79 0 0 0 0 0 0 0 0 1 V2000 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 157990 > 55282-11-6 > CCCCCCCCCCC(CCCCCCCCCC)C(CC)CC > ac2dc015e0c8ddcb $$$$ 157991 ROtclserve11150011232D 0 0.00000 0.000001065261 78 78 0 0 0 0 0 0 0 0 1 V2000 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 M END > 157991 > 55334-72-0 > CCCCCCCCCCC(CCCCCCCCCC)CC1=CC=CC=C1 > a80bfaf65c5f03dc $$$$ 157992 ROtclserve11150011232D 0 0.00000 0.000001065273 80 79 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 157992 > 55282-13-8 > CCCCC(CCCC)CCCCCCCCC(CCCC)CCCC > fdcc7a22c799197e $$$$ 157994 ROtclserve11150011232D 0 0.00000 0.000001065278 40 43 0 0 0 0 0 0 0 0 1 V2000 2.8279 0.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 0.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -0.7776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 -2.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -1.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7271 -1.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 -2.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9102 -2.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9903 -3.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -1.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -1.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 4 21 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 157994 > 37009-33-9 > OCCN1C=C2C=C(O)C(=O)C3=C2C(=CC=C3C4=CC=CC=C4)C1=O > 08b8e1713e35f4bf $$$$ 157995 ROtclserve11150011232D 0 0.00000 0.000001065287 46 49 0 0 0 0 0 0 0 0 2 V2000 6.5167 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 1.2641 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6506 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9128 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 -0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2487 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2487 1.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9128 1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3987 -1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 1.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 -1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9066 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5289 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1355 -0.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1355 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 2.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5289 2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9066 3.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 2.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 -1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 -2.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -2.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -2.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 24 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 1 2 1 M END > 157995 > 52259-64-0 > COC1=CC2=C(C=CC3=C4C=C(OC)C(=CC4=C[N+](=C23)C)OC)C=C1O > 2abc34735be20791 $$$$ 157996 ROtclserve11150011232D 0 0.00000 0.000001065288 66 65 0 0 0 0 0 0 0 0 1 V2000 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 M END > 157996 > CCCCCCCCCCCCCCCCCC(=O)NNCCO > 62566c073ac13a24 $$$$ 157997 ROtclserve11150011232D 0 0.00000 0.000001065295 25 25 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 2 13 1 0 0 0 0 6 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 4 1 9 -1 M END > 157997 > [O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)OCCC#N > 25d9e0de5fc7b3a4 $$$$ 157998 ROtclserve11150011232D 0 0.00000 0.000001065320 80 80 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 9.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 7.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 6.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -6.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -6.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -6.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -8.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -8.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -9.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -9.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 8.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 8.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 9.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 9.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 9.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 9.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 8.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 7.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 6.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 7.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 2 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > 157998 > CCCCCCCCCCCCCCCCOC1=C(N)C=C(C=C1)S(=O)(=O)NC(C)(C)C > 42f4930a2282f7d6 $$$$ 157999 ROtclserve11150011232D 0 0.00000 0.000001065330 35 35 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 2 11 1 16 -1 M END > 157999 > NC1=CC=C(C=C1[N+]([O-])=O)S(=O)(=O)N(CCO)CCO > e8be861ad7a0f297 $$$$ 158000 ROtclserve11150011232D 0 0.00000 0.000001065352 22 23 0 0 0 0 0 0 0 0 1 V2000 3.2321 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 158000 > 25991-41-7 > CSC1=NC2=C(S1)C=CC(=C2)S(O)(=O)=O > b2c9765042fa046c $$$$ 158001 ROtclserve11150011232D 0 0.00000 0.000001065357 24 24 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158001 > CS(=O)(=O)C1=CC(=C(NN)C=C1)[N+]([O-])=O > 6a8a39fba150611d $$$$ 158002 ROtclserve11150011232D 0 0.00000 0.000001065368 84 85 0 0 0 0 0 0 0 0 2 V2000 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 7.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 7.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 9.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 9.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 1 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 27 34 2 0 0 0 0 27 35 2 0 0 0 0 2 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 M CHG 2 2 1 36 -1 M END > 158002 > CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)NC2CCCCC2)[N+]([O-])=O > 432e652b45cef9c2 $$$$ 158003 ROtclserve11150011232D 0 0.00000 0.000001065381 84 85 0 0 0 0 0 0 0 0 1 V2000 5.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 7.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 7.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 9.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 9.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 14 32 1 0 0 0 0 32 33 2 0 0 0 0 17 33 1 0 0 0 0 15 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 16 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 M END > 158003 > CCCCCCCCCCCCCCCCOC1=C(N)C=C(C=C1)S(=O)(=O)NC2CCCCC2 > fd9d51785197f6b9 $$$$ 158004 ROtclserve11150011232D 0 0.00000 0.000001065394 74 74 0 0 0 0 0 0 0 0 2 V2000 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 8.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 9.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 9.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 8.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 1 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 2 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 25 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M CHG 2 2 1 32 -1 M END > 158004 > CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)N(C)C)[N+]([O-])=O > 1a22803beff485a4 $$$$ 158005 ROtclserve11150011232D 0 0.00000 0.000001065414 80 80 0 0 0 0 0 0 0 0 2 V2000 3.7321 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 4.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 9.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 7.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 6.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5856 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -6.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -6.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -6.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -8.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -8.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -9.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -9.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 8.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 8.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 9.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 9.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 9.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 9.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 8.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 7.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 6.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 7.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 1 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 2 0 0 0 0 27 33 2 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 M CHG 2 2 1 34 -1 M END > 158005 > CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)NC(C)(C)C)[N+]([O-])=O > a0a413d7b60dcd43 $$$$ 158006 ROtclserve11150011232D 0 0.00000 0.000001065422 21 21 0 0 0 0 0 0 0 0 1 V2000 5.8144 0.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -3.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 0.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4344 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 3.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 158006 > 88124-55-4 > CCOC(=O)CC1=NNC(=N)S1 > fa2300c8b0e18293 $$$$ 158007 ROtclserve11150011232D 0 0.00000 0.000001065447 73 73 0 0 0 0 0 0 0 0 1 V2000 19.3205 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0515 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1855 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2424 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8439 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9405 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7005 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > 158007 > CCCCCCCCCCCCCCCCOC1=C(NC(=O)CC(C)=O)C=CC=C1 > 9d86a75bc7b454a5 $$$$ 158008 ROtclserve11150011232D 0 0.00000 0.000001065450 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 158008 > 24827-65-4 > CN(C1=C(Cl)C=CC=C1)S(C)(=O)=O > 8c337a4eb4fc3b7e $$$$ 158009 ROtclserve11150011232D 0 0.00000 0.000001065451 35 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 158009 > O=C(NN=CC1=CC2=C(CCC2)C=C1)C3=CC=NC=C3 > 4f87338ff2217310 $$$$ 158010 ROtclserve11150011232D 0 0.00000 0.000001065455 20 20 0 0 0 0 0 0 0 0 2 V2000 5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 158010 > 551-91-7 > NC1=CC(=C(C=C1)[N+]([O-])=O)S(O)(=O)=O > 8244294a0f639cfe $$$$ 158011 ROtclserve11150011232D 0 0.00000 0.000001065459 36 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 158011 > S=C(CSC1=CC=CC=C1)NC2=C3C=CC=CC3=CC=C2 > 66b8600f1e793af3 $$$$ 158012 ROtclserve11150011232D 0 0.00000 0.000001065471 16 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 158012 > 2924-15-4 > NNC1=C(F)C=CC=C1 > 04673fcdd445e17f $$$$ 158013 ROtclserve11150011232D 0 0.00000 0.000001065473 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 158013 > 19579-42-1 > CC1=CC(=CC=C1)NC(=N)NC(N)=N > d620aa18b0a71c26 $$$$ 158014 ROtclserve11150011232D 0 0.00000 0.000001065477 36 38 0 0 0 0 0 0 0 0 1 V2000 5.1096 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 2.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 158014 > CC1=CC(=O)N(CC2=CC=CC=C2)N1C3=CC=CC=C3 > d48d46c8b5a06e35 $$$$ 158015 ROtclserve11150011232D 0 0.00000 0.000001065489 27 27 0 0 0 0 0 0 0 0 1 V2000 6.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 158015 > CN(C)S(=O)(=O)C1=C(NN)C=CC(=C1)Cl > cf44e8b2e07c211c $$$$ 158016 ROtclserve11150011232D 0 0.00000 0.000001065500 36 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 158016 > 29777-42-2 > OC1=C2C=CC=CC2=CC=C1C(=O)N3CCCCC3 > e0bd3ff04c4c1009 $$$$ 158017 ROtclserve11150011232D 0 0.00000 0.000001065507 14 14 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 158017 > 2510-32-9 > CC1=C(OC=N1)C(O)=O > df3d99187f6ebcfc $$$$ 158018 ROtclserve11150011232D 0 0.00000 0.000001065509 33 34 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M CHG 1 2 1 M END > 158018 > 19224-32-9 > COC1=CC=C(C=C1)C=CC2=CC=[N+](C)C=C2 > 74edeca264e2f506 $$$$ 158019 ROtclserve11150011232D 0 0.00000 0.000001065511 41 43 0 0 0 0 0 0 0 0 2 V2000 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 1 26 2 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 4 2 1 12 1 14 -1 27 -1 M END > 158019 > [O-][N+](=O)C1=CC=CC(=C1)NC(=NC2=CC(=CC=C2)[N+]([O-])=O)C3=CC=CC=C3 > 195a3d5d0fb3d160 $$$$ 158020 ROtclserve11150011232D 0 0.00000 0.000001065515 37 39 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 158020 > 71709-30-3 > ClC1=CC=C(NC(=NC2=CC=C(Cl)C=C2)C3=CC=CC=C3)C=C1 > de01bf4a03d9c2b0 $$$$ 158021 ROtclserve11150011232D 0 0.00000 0.000001065518 33 35 0 0 0 0 0 0 0 0 2 V2000 5.9209 2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.8089 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2101 3.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 3.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 3.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 4.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 3.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 -0.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M CHG 1 2 1 M END > 158021 > 26608-75-3 > C[N+]1=CC=C(C=CC2=CNC3=C2C=CC=C3)C=C1 > 676fc809e78e4989 $$$$ 158022 ROtclserve11150011232D 0 0.00000 0.000001065519 39 41 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 158022 > 35310-88-4 > OC1=C2C=CC=CC2=CC=C1C(=O)NC3CCCCC3 > d402f8aa80253767 $$$$ 158023 ROtclserve11150011232D 0 0.00000 0.000001065526 35 36 0 0 0 0 0 0 0 0 2 V2000 5.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 13 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 4 1 9 -1 M END > 158023 > [O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)OCCOC2=CC=CC=C2 > c5167a4b8aa7af1d $$$$ 158024 ROtclserve11150011232D 0 0.00000 0.00000116783 29338-13-4 35 35 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1851 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 0.3717 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9282 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4580 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4580 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 -1.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9580 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7744 1.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3777 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5958 1.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4211 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2680 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4950 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 11 14 1 0 0 0 0 16 18 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 158024 > 29338-13-4 > COS([O-])(=O)=O.CSC1=[N+](C)C2=C(S1)C=CC(=C2)S(O)(=O)=O > 0e8af7da2feacd55 $$$$ 158025 ROtclserve11150011232D 0 0.00000 0.000001065547 61 61 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -5.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 5.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 5.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 6.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -5.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -6.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -6.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -6.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -6.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -4.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -4.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -5.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -2.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -3.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -2.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -3.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -1.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -0.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 -0.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 0.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 3.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 2.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 2.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 4.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 3.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1683 3.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5668 4.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 6.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 5.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 5.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4328 6.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 6.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 7.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2023 6.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -6.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -7.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -7.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 M END > 158025 > CCCCCCCCCCCCCCCC1=CC(=O)N(C)N1C > 37cad4b2c25c9c7a $$$$ 158026 ROtclserve11150011232D 0 0.00000 0.000001065553 53 54 0 0 0 0 0 0 0 0 2 V2000 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 2 27 2 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 158026 > CC(C)(C)CC(C)(C)C1=CC=C(OC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=C1 > f6e586e7df1c73b5 $$$$ 158027 ROtclserve11150011232D 0 0.00000 0.000001065554 71 72 0 0 0 0 0 0 0 0 1 V2000 16.2224 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2224 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2667 0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8503 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2667 -1.5547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.3503 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8503 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0515 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8134 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6603 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8873 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 30 31 1 0 0 0 0 28 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 22 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > 158027 > CCCCCCCCCCCCCCCCNS(=O)(=O)C1=CC2=C(SC(=N2)SC)C=C1 > 3f4558d6405c989c $$$$ 158028 ROtclserve11150011232D 0 0.00000 0.000001065563 19 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 158028 > NC1=CC(=C(O)C(=C1O)Cl)C(O)=O > 96bcc16d2996b3bc $$$$ 158029 ROtclserve11150011232D 0 0.00000 0.000001065565 57 58 0 0 0 0 0 0 0 0 1 V2000 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 8 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 26 27 2 0 0 0 0 13 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 158029 > 6926-86-9 > OCCN(CCO)C1=CC=C(CC2=CC=C(C=C2)N(CCO)CCO)C=C1 > f1191ba3aba74567 $$$$ 158030 ROtclserve11150011232D 0 0.00000 0.000001065578 71 71 0 0 0 0 0 0 0 0 1 V2000 5.5981 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -8.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -6.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 8.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 8.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 23 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 M END > 158030 > CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC(=CC=C1)S(F)(=O)=O > bbceb410521df91b $$$$ 158031 ROtclserve11150011232D 0 0.00000 0.000001065591 56 57 0 0 0 0 0 0 0 0 2 V2000 6.4641 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.1651 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -2.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -2.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -1.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 25 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 15 18 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 8 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M CHG 2 6 1 12 -1 M END > 158031 > CC1=CC(=C(OC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C(=C1)C(C)(C)C)C(C)(C)C > 2bbd558499e60e99 $$$$ 158032 ROtclserve11150011232D 0 0.00000 0.000001065596 43 43 0 0 0 0 0 0 0 0 1 V2000 4.8479 -5.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 5.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 -5.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -2.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -1.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 0.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -0.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -0.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 3.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 2.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 2.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 4.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 3.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 3.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 4.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 5.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 6.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 5.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -5.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -3.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 158032 > 92168-88-2 > CCCCCCCCCCCC1=NC(=N)NN1 > 9f4b9a1b784bddc3 $$$$ 158033 ROtclserve11150011232D 0 0.00000 0.000001065602 28 29 0 0 0 0 0 0 0 0 1 V2000 8.5655 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.3047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6934 0.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1722 1.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 1.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 158033 > CCN1C(=N)SC2=C1C=C(C=C2)C(=O)OC > f6ccf9d68f0ae803 $$$$ 158034 ROtclserve11150011232D 0 0.00000 0.00000116793 56405-61-9 27 27 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 3 1 13 -1 M END > 158034 > 56405-61-9 > CC1=[N+](CCCS([O-])(=O)=O)C=CC=C1 > d8a800ff8a070ff0 $$$$ 158035 ROtclserve11150011242D 0 0.00000 0.000001065635 29 29 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 14 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 158035 > CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OCCCl > 191fc60734885fa5 $$$$ 158036 ROtclserve11150011242D 0 0.00000 0.000001065660 18 19 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.3776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 158036 > 15871-24-6 > CN1SC2=C(C=CC=C2)C1=S > 0903dd930d324c19 $$$$ 158037 ROtclserve11150011242D 0 0.00000 0.000001065661 14 15 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 158037 > 1677-27-6 > O=C1SSC2=C1C=CC=C2 > 56cc9a15e822822f $$$$ 158038 ROtclserve11150011242D 0 0.00000 0.000001065662 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.3047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 158038 > 64036-71-1 > CC1=CC(=C2NC(=N)SC2=C1)C > 3a26755284e3f8ed $$$$ 158039 ROtclserve11150011242D 0 0.00000 0.000001065663 35 36 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 11 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 158039 > NC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC=C2 > 07fa3101621fbc50 $$$$ 158040 ROtclserve11150011242D 0 0.00000 0.000001065679 68 68 0 0 0 0 0 0 0 0 1 V2000 4.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5482 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3082 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 M END > 158040 > CCCCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)S(F)(=O)=O > c2bd55358dbf87da $$$$ 158041 ROtclserve11150011242D 0 0.00000 0.000001065692 28 28 0 0 0 0 0 0 0 0 1 V2000 4.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 158041 > 16182-15-3 > CC1=CC(=C(C(=C1)C)S(=O)(=O)NN)C > 744158924c6dd7a2 $$$$ 158042 ROtclserve11150011242D 0 0.00000 0.000001065704 30 31 0 0 0 0 0 0 0 0 1 V2000 2.9659 -1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -0.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1298 0.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3932 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1390 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -2.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 -1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 0.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1143 2.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 3.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 2.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 2.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 1.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -1.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 -2.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -1.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2943 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5531 -0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1738 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 158042 > 474-98-6 > CC1(C)[CH]2CC[C]1(C)C(=O)[CH]2C(O)=O > 2e531ca1300da220 $$$$ 158043 ROtclserve11150011242D 0 0.00000 0.000001065712 45 47 0 0 0 0 0 0 0 0 2 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 1 25 2 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M CHG 2 2 1 26 -1 M END > 158043 > COC1=CC=C(C=C1)C(C2=CC=C(OC)C=C2)C3=CC(=CC=C3)[N+]([O-])=O > 01aed07ba143e86b $$$$ 158044 ROtclserve11150011242D 0 0.00000 0.000001065737 29 30 0 0 0 0 0 0 0 0 2 V2000 7.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 158044 > 7327-90-4 > OS(=O)(=O)C1=C(OC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O > 84e2fd1b4f651334 $$$$ 158045 ROtclserve11150011242D 0 0.00000 0.000001065750 63 63 0 0 0 0 0 0 0 0 1 V2000 11.5263 7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 M END > 158045 > 66049-87-4 > CCCCCCCCCCCCCCCCOC1=CC=CC(=C1)C=O > b7711f47ab1f22e1 $$$$ 158046 ROtclserve11150011242D 0 0.00000 0.000001065754 27 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 158046 > 17040-20-9 > OC(=O)C1=CC=C(NC2=CC=CC=C2)C=C1 > 764dd6610d705e48 $$$$ 158047 ROtclserve11150011242D 0 0.00000 0.000001065757 31 32 0 0 0 0 0 0 0 0 1 V2000 4.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 158047 > 3420-00-6 > NNS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2 > 2857caa4e16b4b9c $$$$ 158048 ROtclserve11150011242D 0 0.00000 0.000001065775 32 34 0 0 0 0 0 0 0 0 2 V2000 7.1962 -2.6709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -1.6951 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5942 -1.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -2.6951 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7932 -1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 0.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 0.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 -2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > 158048 > [O-][N+](=O)C1=CC2=C(Cl)C=C(N=C2C=C1)C3=CC=C(C=C3)S(F)(=O)=O > 87c5e512e6d8979f $$$$ 158049 ROtclserve11150011242D 0 0.00000 0.000001065785 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 158049 > 50822-49-6 > CC(C)NP(Cl)(Cl)=S > 417cb92f265e42d9 $$$$ 158050 ROtclserve11150011242D 0 0.00000 0.000001065794 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 158050 > 18961-95-0 > CC1=CC=C(OP(Cl)(Cl)=S)C=C1 > 87332a3accb0d77c $$$$ 158051 ROtclserve11150011242D 0 0.00000 0.000001065799 16 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.4510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 158051 > 18961-96-1 > ClP(Cl)(=S)OC1=CC=CC=C1 > 4c51ad2b9f54a6ee $$$$ 158052 ROtclserve11150011242D 0 0.00000 0.00000116811 18164-94-8 22 22 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 9 11 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 158052 > 18164-94-8 > [O-]S(=O)(=O)C1=C[N+](=CC=C1)CC=C > 320e528398e2af0e $$$$ 158053 ROtclserve11150011242D 0 0.00000 0.00000116812 21876-47-1 18 18 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 158053 > 21876-47-1 > C[N+]1=CC=CC(=C1)S([O-])(=O)=O > b3318f427107beb6 $$$$ 158054 ROtclserve11150011242D 0 0.00000 0.000001065832 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 158054 > CC1=CC(=C(I)C(=C1)C)C(O)=O > 26c90b471f290fa6 $$$$ 158055 ROtclserve11150011242D 0 0.00000 0.000001065834 36 37 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M CHG 1 2 1 M END > 158055 > 19224-33-0 > CC(=O)NC1=CC=C(C=C1)C=CC2=CC=[N+](C)C=C2 > e8641e6e2a3c2e70 $$$$ 158056 ROtclserve11150011242D 0 0.00000 0.000001065836 50 51 0 0 0 0 0 0 0 0 1 V2000 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 158056 > 81512-54-1 > CN(C)C1=CC=C(C=C1)C=NCCN=CC2=CC=C(C=C2)N(C)C > e4473fb367cbbf2e $$$$ 158057 ROtclserve11150011242D 0 0.00000 0.000001065849 18 19 0 0 0 0 0 0 0 0 1 V2000 8.1279 -0.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 158057 > 3584-66-5 > ClC1=CC=C2N=C(NC2=C1)C(Cl)(Cl)Cl > 0b587da868871d65 $$$$ 158058 ROtclserve11150011242D 0 0.00000 0.000001065851 59 62 0 0 0 0 0 0 0 0 1 V2000 12.1901 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9221 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7882 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6542 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5202 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3862 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5202 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6542 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3325 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9161 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3325 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7882 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5202 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5202 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1172 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0814 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8698 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3769 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3769 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8698 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0814 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7226 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9255 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0595 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8566 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9905 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1935 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 18 31 2 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 158058 > O=C(CCCC(=O)NN=CC1=CC2=C(CCC2)C=C1)NN=CC3=CC4=C(CCC4)C=C3 > 1a7b092de9fe4f83 $$$$ 158059 ROtclserve11150011242D 0 0.00000 0.000001065874 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 1 7 1 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 158059 > COP(=O)(NNC1=C(Cl)C=CC(=C1)Cl)OC > 9c20095d274eb102 $$$$ 158060 ROtclserve11150011242D 0 0.00000 0.000001065899 50 54 0 0 0 0 0 0 0 0 1 V2000 8.4083 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8247 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8247 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -0.3916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 1.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 2.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8692 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8692 -0.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 0.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 0.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -1.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -2.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 -2.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 -2.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 0.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -0.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 1.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 0.7633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 1.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 3.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -1.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -3.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -1.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 158060 > C1CC2=CC=C(C=C2C1)C3N(CCN3C4=CC=CC=C4)C5=CC=CC=C5 > 1aceec5c808dfd8e $$$$ 158061 ROtclserve11150011242D 0 0.00000 0.000001065905 36 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 158061 > O=C(NN=CC1=CC2=C(CCC2)C=C1)C3=CC=CC=C3 > db3c200f4237e4e1 $$$$ 158062 ROtclserve11150011242D 0 0.00000 0.000001065909 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 158062 > CC(C)(C)OC(=O)NN=CC1=CC2=C(CCC2)C=C1 > bb0b975c821b0755 $$$$ 158063 ROtclserve11150011242D 0 0.00000 0.000001065913 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 3 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 158063 > NC(=O)C(=CC1=CC2=C(CCC2)C=C1)C#N > d4e7d3673cba5ab8 $$$$ 158064 ROtclserve11150011242D 0 0.00000 0.000001065922 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 158064 > CC(=O)NN=CC1=CC2=C(CCC2)C=C1 > 017535e197b307d9 $$$$ 158065 ROtclserve11150011242D 0 0.00000 0.000001065926 29 30 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 158065 > 38880-89-6 > OC1=C(NC(=O)C2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O > ac8fd8e0146a16a3 $$$$ 158066 ROtclserve11150011242D 0 0.00000 0.000001065928 26 27 0 0 0 0 0 0 0 0 1 V2000 6.2633 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6782 0.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 1.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 1.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2291 -0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -0.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 158066 > 33119-67-4 > CCC1=C(NC(=N)O1)C2=CC=CC=C2 > 1edba2eafd820d94 $$$$ 158067 ROtclserve11150011242D 0 0.00000 0.000001065931 52 54 0 0 0 0 0 0 0 0 2 V2000 10.6603 0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4827 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 3.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 2 0 0 0 0 11 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 8 27 2 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 158067 > 55329-17-4 > CCCCNS(=O)(=O)C1=CC(=C(NC(=O)C2=CC=C3C=CC=CC3=C2O)C=C1)[N+]([O-])=O > 8a5e9056b22d78a9 $$$$ 158068 ROtclserve11150011242D 0 0.00000 0.000001065949 90 91 0 0 0 0 0 0 0 0 1 V2000 4.5981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -5.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -10.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -8.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -8.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -10.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2024 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6010 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7783 9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3798 8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 8.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 10.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 2 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 22 40 1 0 0 0 0 40 41 2 0 0 0 0 25 41 1 0 0 0 0 23 42 1 0 0 0 0 1 43 1 0 0 0 0 6 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 M END > 158068 > 30713-90-7 > CCCCCCCCCCCCCCCCOC1=C(N)C=C(C=C1)S(=O)(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC > a029571ff85524dc $$$$ 158069 ROtclserve11150011242D 0 0.00000 0.000001065958 75 75 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 8.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 9.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 9.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 8.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 M END > 158069 > CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)S(=O)(=O)N(C)C)C(O)=O > 2d8b9a12191e8cdf $$$$ 158070 ROtclserve11150011242D 0 0.00000 0.000001065971 30 30 0 0 0 0 0 0 0 0 1 V2000 5.8301 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 158070 > NC(=O)C1=C(OC(F)(F)[CH](F)Cl)C=C(OC(F)(F)[CH](F)Cl)C=C1 > 82f548f80752a637 $$$$ 158071 ROtclserve11150011242D 0 0.00000 0.000001065974 33 34 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 158071 > 1734-36-7 > [O-][N+](=O)C1=CC=CC(=C1)NC(=O)CC(=O)C2=CC=CC=C2 > 7faec839093d8076 $$$$ 158072 ROtclserve11150011242D 0 0.00000 0.000001065987 32 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 2 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M CHG 2 5 1 9 -1 M END > 158072 > CCCCS(=O)(=O)OC1=CC=C(N)C(=C1)[N+]([O-])=O > e1698b9fddb10db3 $$$$ 158073 ROtclserve11150011242D 0 0.00000 0.000001066002 51 52 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 158073 > CCN(CC)C1=CC(=C(C=C1)N=NC2=C(Cl)C=CC(=C2)Cl)NC(=O)CCC(O)=O > 9b67e4a05284bab5 $$$$ 158074 ROtclserve11150011242D 0 0.00000 0.000001066012 38 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 13 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 158074 > CC(C)N(C)C1=CC=C(C=C1)N=NC2=C(Cl)C=CC(=C2)Cl > c5aa7d8000fc4c9c $$$$ 158075 ROtclserve11150011242D 0 0.00000 0.000001066017 44 45 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 8 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 158075 > CCCN(CCC)C1=CC=C(C=C1)N=NC2=C(Cl)C=CC(=C2)Cl > 749388008fc65e57 $$$$ 158076 ROtclserve11150011242D 0 0.00000 0.000001066027 41 42 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 158076 > CCCCN(C)C1=CC=C(C=C1)N=NC2=C(Cl)C=CC(=C2)Cl > 4cc1f71286f70d83 $$$$ 158077 ROtclserve11150011242D 0 0.00000 0.000001066052 64 64 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 9 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 M END > 158077 > 57792-42-4 > CCCCCCCCCCCCCCCCOC1=CC=C(C)C=C1 > 98dd818571742873 $$$$ 158078 ROtclserve11150011242D 0 0.00000 0.000001066056 22 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 158078 > 89981-25-9 > COC(=O)C1=CC(=C(Cl)C=C1)NN > fd71629a401cdeec $$$$ 158079 ROtclserve11150011242D 0 0.00000 0.000001066058 94 96 0 0 0 0 0 0 0 0 2 V2000 6.4641 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 8.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 10.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 10.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 10.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 8.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 7.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 7.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -9.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -8.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -10.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -10.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -10.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 20 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 32 43 2 0 0 0 0 43 44 1 0 0 0 0 22 44 2 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 21 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 M CHG 2 19 1 24 -1 M END > 158079 > CCCCCCCCCCCCCCCCOC1=CC=C(C=C1[N+]([O-])=O)S(=O)(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3 > 0626fed854841509 $$$$ 158080 ROtclserve11150011242D 0 0.00000 0.000001066083 56 57 0 0 0 0 0 0 0 0 1 V2000 5.5201 -3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 6.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 6.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -4.9803 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -6.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -6.9803 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -4.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -3.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -3.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -1.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -0.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -2.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 0.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 3.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 2.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 3.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 3.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 4.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 4.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 4.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 5.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 6.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 5.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 6.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 7.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 7.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -6.7903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -7.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -5.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > 158080 > CCCCCCCCCCCC1=CC(=O)N(N1C)C2=C(Cl)C=CC(=C2)Cl > 306e878af720e10b $$$$ 158081 ROtclserve11150011242D 0 0.00000 0.000001066089 85 86 0 0 0 0 0 0 0 0 1 V2000 2.8380 7.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 8.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 8.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 7.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 9.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 9.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 9.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -8.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -9.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 8.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 7.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 7.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 9.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 10.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 10.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 9.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -4.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -5.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -6.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -6.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -5.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -6.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -7.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -7.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -6.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -8.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -9.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -9.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -8.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -9.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -10.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -9.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 6.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 16 36 2 0 0 0 0 10 37 1 0 0 0 0 37 38 2 0 0 0 0 13 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 35 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 M END > 158081 > CCCCCCCCCCCCCC=CC[CH](CC(O)=O)C(=O)NC1=CC=C(C=C1)N2N(C)C(=CC2=O)C > 87c2fd87970e2f03 $$$$ 158082 ROtclserve11150011242D 0 0.00000 0.000001066114 34 35 0 0 0 0 0 0 0 0 2 V2000 2.3222 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.2420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0823 -3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -4.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -4.7420 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2163 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -0.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 4.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 5.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 4.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 4.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 3.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 13 1 19 -1 M END > 158082 > CCOC(=O)C1=CC(=O)N(N1C)C2=CC=C(C=C2)[N+]([O-])=O > e89e9addbaabfdb2 $$$$ 158083 ROtclserve11150011242D 0 0.00000 0.000001066125 56 57 0 0 0 0 0 0 0 0 1 V2000 2.2330 -3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -3.9803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -3.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -4.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -6.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -3.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -3.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -4.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -1.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -0.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -2.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 0.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 2.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 3.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 3.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 3.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 4.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 4.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 5.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 4.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 5.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 6.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 7.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 7.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 6.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -5.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -6.7903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -7.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -6.7903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -5.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 158083 > CCCCCCCCCCCC1=CC(=O)N(N1C)C2=CC=CC=C2 > 0f4aca9b3d5b9f25 $$$$ 158084 ROtclserve11150011242D 0 0.00000 0.000001066128 38 40 0 0 0 0 0 0 0 0 1 V2000 2.1669 0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 0.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -0.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -0.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 0.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 158084 > CCN1N(C(=O)C=C1C2=CC(=CC=C2)N)C3=CC=CC=C3 > 8c5d7ddbe5cabf19 $$$$ 158085 ROtclserve11150011242D 0 0.00000 0.000001066134 75 76 0 0 0 0 0 0 0 0 1 V2000 8.0622 7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 9.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 8.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 9.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 9.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 11 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 M END > 158085 > CCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C(=S)N2CCOCC2 > 80bf97e3db6d2865 $$$$ 158086 ROtclserve11150011242D 0 0.00000 0.000001066142 76 77 0 0 0 0 0 0 0 0 1 V2000 2.7761 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 -5.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -5.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -5.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -4.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -4.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -2.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -3.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 6.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 7.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 8.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 9.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 10.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -9.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -8.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -8.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -7.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -6.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -8.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -7.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -4.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -5.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -6.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 -3.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 -2.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -2.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -3.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -3.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 -1.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -0.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 0.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 -0.4672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 0.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 2.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 2.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 3.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 3.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 2.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 3.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 4.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 5.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 4.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 5.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 6.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 7.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 6.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 7.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 8.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 8.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 8.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 9.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 9.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 10.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 10.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 9.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 -10.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -10.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 -8.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 -7.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -8.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -7.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 M END > 158086 > CCCCCCCCCCCCCCCCCC1=CC(=O)N(N1C)C2=CC=C(N)C=C2 > 7d55900875542d53 $$$$ 158087 ROtclserve11150011242D 0 0.00000 0.000001066149 69 71 0 0 0 0 0 0 0 0 1 V2000 6.9939 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 1.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.9823 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -0.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0644 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2553 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3418 -0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9779 -0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7869 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7005 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5095 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4230 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2320 -1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1456 -1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9546 -1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8681 -1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6772 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5907 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3997 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1494 0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6617 1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6184 -1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4111 -1.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7013 -0.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9086 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8958 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6885 -1.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4239 -0.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6312 -0.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3409 -1.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1336 -1.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1465 -0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3538 -0.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0635 -1.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8562 -1.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8690 -0.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0763 -0.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7860 -2.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5787 -2.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5916 -0.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7989 -0.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5086 -2.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3013 -2.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3141 -0.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5214 -0.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2312 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0239 -2.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0367 -1.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2440 -1.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0353 -2.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9013 -2.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7642 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > 158087 > CCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=NC3=CC=C(N)C=C3S2 > c6f315c755b608c5 $$$$ 158088 ROtclserve11150011242D 0 0.00000 0.000001066162 43 44 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 15 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 4 9 1 11 -1 22 1 24 -1 M END > 158088 > CC(CC(=O)NNC1=CC=C(C=C1)[N+]([O-])=O)=NNC2=CC=C(C=C2)[N+]([O-])=O > 982ab800bc7720d9 $$$$ 158089 ROtclserve11150011242D 0 0.00000 0.000001066173 92 94 0 0 0 0 0 0 0 0 1 V2000 16.6944 1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6455 2.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9545 3.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9545 3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2635 2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3667 4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7734 4.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1856 5.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1911 5.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7844 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3722 3.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5423 4.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -2.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9904 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -5.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5028 2.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1048 1.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8860 1.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8532 2.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3900 5.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4378 6.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8267 6.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1678 4.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1200 3.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0515 0.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1855 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -3.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 -4.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 -3.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 -5.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 2 4 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 22 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 21 43 2 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 42 92 1 0 0 0 0 M END > 158089 > CCCCCCCCCCCCCC=CC[CH](CC(O)=O)C(=O)NC1=CC=CC(=C1)C2=CC(=O)N(N2C)C3=CC=CC=C3 > 4c1ec47bba2c0d85 $$$$ 158090 ROtclserve11150011242D 0 0.00000 0.000001066198 81 82 0 0 0 0 0 0 0 0 1 V2000 2.3222 5.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 6.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 5.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 5.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 7.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 7.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 10.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 9.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 8.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 7.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 4.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2785 -7.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2785 -6.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -5.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -4.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 -4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1445 -7.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1445 -8.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -9.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -10.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 1.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 4.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 6.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 5.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 5.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 7.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 10.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 11.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 10.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 9.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 9.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 2.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 4.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6679 -7.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0664 -8.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8890 -6.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4905 -5.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 -5.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2004 -6.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -5.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6245 -4.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 -4.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 -5.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1570 -3.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -2.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -2.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -3.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 -2.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 -1.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 -1.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 -2.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 0.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 0.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 -0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7551 -8.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -7.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5339 -8.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9324 -9.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6211 -9.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2226 -8.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3905 -10.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -11.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6305 -10.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 2.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 4.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 13 29 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 2 0 0 0 0 14 35 1 0 0 0 0 35 36 2 0 0 0 0 17 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 M END > 158090 > CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)N2N(C)C(=CC2=O)C(=O)OCC > f5b06cfeeb76e52d $$$$ 158091 ROtclserve11150011242D 0 0.00000 0.000001066217 20 21 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.8660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1139 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158091 > 30710-21-5 > NNC1=NC2=C(S1)C=C(C=C2)[N+]([O-])=O > d6abc8226fa07cc8 $$$$ 158092 ROtclserve11150011242D 0 0.00000 0.000001066219 63 64 0 0 0 0 0 0 0 0 1 V2000 6.3021 5.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 6.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 6.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 5.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 7.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 7.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9744 7.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 6.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 5.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 5.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9266 7.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 8.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 8.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 7.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -7.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 15 27 1 0 0 0 0 24 28 2 0 0 0 0 10 29 1 0 0 0 0 29 30 2 0 0 0 0 13 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 158092 > CCOC(=O)CCCCCCCCC(=O)NC1=CC=C(C=C1)N2N(C)C(=CC2=O)C > 5d7426503685fc06 $$$$ 158093 ROtclserve11150011242D 0 0.00000 0.000001066244 68 68 0 0 0 0 0 0 0 0 1 V2000 5.5981 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -8.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -6.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 8.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 8.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 M END > 158093 > CCCCCCCCCCCCCCCCNS(=O)(=O)C1=CC(=CC=C1)S(F)(=O)=O > d6861b308ce9ade3 $$$$ 158094 ROtclserve11150011242D 0 0.00000 0.000001066253 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 158094 > 69267-59-0 > CN1N(C(=O)C=C1C)C2=CC=C(N)C=C2 > 05eaee06daad09fc $$$$ 158095 ROtclserve11150011242D 0 0.00000 0.000001066254 50 51 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 6.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -4.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -5.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -6.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 0.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -0.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -1.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -0.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 2.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 3.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 4.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 3.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 3.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 4.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 5.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 4.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 5.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9365 6.6206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0705 6.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -4.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -4.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -5.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -6.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -6.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 -6.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -6.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -5.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > 158095 > CCCCCCCCCC1=NN(C(=O)C1)C2=NCCCC2 > 06d20c99ef13ff61 $$$$ 158096 ROtclserve11150011242D 0 0.00000 0.000001066256 64 64 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 M END > 158096 > 58725-48-7 > CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C(O)=O > 791823ab80b1d58b $$$$ 158097 ROtclserve11150011242D 0 0.00000 0.000001066269 71 71 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 M END > 158097 > 6391-94-2 > CCCCCCCCCCCCCCCCN(C)C(=S)C1=CC=C(OC)C=C1 > dc00d46481f8f9fb $$$$ 158098 ROtclserve11150011242D 0 0.00000 0.000001066277 22 23 0 0 0 0 0 0 0 0 1 V2000 5.5201 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0093 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 158098 > 4166-09-0 > O=C1CCC(=S)N1C2=CC=CC=C2 > 16385b0a55fe6059 $$$$ 158099 ROtclserve11150011242D 0 0.00000 0.000001066278 74 75 0 0 0 0 0 0 0 0 1 V2000 3.7321 6.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 8.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 8.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 M END > 158099 > CCCCCCCCCCCCCCOC1=C(OC)C=C(C=C1)C(=S)N2CCOCC2 > 14cf5de7c2afde74 $$$$ 158100 ROtclserve11150011242D 0 0.00000 0.000001066286 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 158100 > CC(C)C1=CC=C(C=C1)C(=S)N2CCOCC2 > 19f14231f0b854f8 $$$$ 158101 ROtclserve11150011242D 0 0.00000 0.000001066309 29 30 0 0 0 0 0 0 0 0 2 V2000 2.3222 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.7852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0823 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -4.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -4.2852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2163 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 3.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 2 11 1 17 -1 M END > 158101 > CN1N(C(=O)C=C1C(N)=O)C2=CC=C(C=C2)[N+]([O-])=O > 1e7af6890f0db2e7 $$$$ 158102 ROtclserve11150011242D 0 0.00000 0.000001066311 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 158102 > 2628-58-2 > CN(C1=CC=CC=C1)C(=S)C2=CC=CC=C2 > 89528ebf5aa0ccc4 $$$$ 158103 ROtclserve11150011242D 0 0.00000 0.000001066314 77 79 0 0 0 0 0 0 0 0 1 V2000 3.0911 -1.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.6008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7634 0.2082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6858 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6804 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2682 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2627 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8505 3.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8450 3.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4328 4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4273 4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0151 5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -4.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -4.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 2.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 1.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9640 1.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -0.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 -0.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 0.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 0.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3449 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0730 0.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2744 2.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5463 1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9272 0.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6553 1.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8567 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 2.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5095 1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2376 1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4391 3.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7109 3.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0918 2.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8199 2.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0214 4.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2932 4.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6741 3.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4022 3.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6037 5.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8755 4.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2564 3.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9845 4.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5167 4.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3795 5.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5135 5.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -3.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -4.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -5.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -4.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -3.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 6 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 158103 > CCCCCCCCCCCCCCCC1=NN(C(=O)[CH]1N=NC2=CC=CC=C2)C3=CC=CC=C3 > 27242df437ab55ab $$$$ 158104 ROtclserve11150011242D 0 0.00000 0.000001066328 31 32 0 0 0 0 0 0 0 0 2 V2000 2.0000 2.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.9239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5032 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -3.4239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6372 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 2.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 2.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 10 1 16 -1 M END > 158104 > 88585-26-6 > CCN1N(C(=O)C=C1C)C2=CC=C(C=C2)[N+]([O-])=O > 59dc2e9ea022f45f $$$$ 158105 ROtclserve11150011242D 0 0.00000 0.000001066332 86 87 0 0 0 0 0 0 0 0 2 V2000 3.7321 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 9.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 8.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 9.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 9.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 8.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 9.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 6.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 7.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 6 28 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 3 29 2 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 M CHG 1 29 1 M END > 158105 > 6392-03-6 > CCCCCCCCCCCCCCCCOC1=C(OC)C=C(C=C1)C(SC)=[N+]2CCCCC2 > 56a732bfb6a852a4 $$$$ 158106 ROtclserve11150011242D 0 0.00000 0.000001066337 33 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 1 11 1 M END > 158106 > CSC(C1=C(Cl)C=CC=C1)=[N+]2CCCCC2 > 01fb918e3f73377c $$$$ 158107 ROtclserve11150011242D 0 0.00000 0.000001066346 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 158107 > 57954-41-3 > COC1=C(C=CC=C1)C(=S)N2CCOCC2 > cce858beb2117fb0 $$$$ 158108 ROtclserve11150011242D 0 0.00000 0.000001066357 25 26 0 0 0 0 0 0 0 0 2 V2000 5.5201 1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8940 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 1.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 2 8 1 14 -1 M END > 158108 > 58332-40-4 > CC1=CC(=O)NN1C2=CC=C(C=C2)[N+]([O-])=O > a5285b71bbd01c18 $$$$ 158109 ROtclserve11150011242D 0 0.00000 0.000001066358 35 38 0 0 0 0 0 0 0 0 1 V2000 4.6145 0.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -2.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 0.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 2.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 3.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 2.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 158109 > OC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=C(O)C=CC=C4 > 08bb880c48f5aeaf $$$$ 158110 ROtclserve11150011242D 0 0.00000 0.00000116869 999-99-9 54 59 0 0 0 0 0 0 0 0 1 V2000 5.9521 3.4556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 1.7301 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 3.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 3.9823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 3.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 1.6163 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 3.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 4.6163 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 3.6163 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5147 -1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 -1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3729 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 -3.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4037 -2.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -3.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -4.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -2.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1356 -2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 1.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 -0.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1159 0.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 2.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 2.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 -0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 1.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3633 -0.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -0.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 -1.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 -1.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 -4.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 -4.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6677 -2.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 27 32 2 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 36 38 2 0 0 0 0 5 6 1 0 0 0 0 10 14 2 0 0 0 0 12 16 1 0 0 0 0 26 28 1 0 0 0 0 30 34 1 0 0 0 0 32 36 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 16 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 35 53 1 0 0 0 0 37 54 1 0 0 0 0 M END > 158110 > 999-99-9 > OC(=O)C1CC2C3(Cl)C(=C(Cl)C(Cl)C2(CC1C4=C5C=CC(=O)C(=C5OC6=C4C=CC(=C6O)O)O)C3(Cl)Cl)Cl > 918d452abb0f1661 $$$$ 158111 ROtclserve11150011242D 0 0.00000 0.000001066361 31 33 0 0 0 0 0 0 0 0 1 V2000 6.3234 2.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -3.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 2.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 0.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 0.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 2.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 7 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 158111 > OC(=O)C=CC1=C2C=CC(=O)C=C2OC3=C1C=CC(=C3)O > 5aa094dbe232e68a $$$$ 158112 ROtclserve11150011242D 0 0.00000 0.000001066365 33 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 2.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -3.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 2.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 -0.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 2.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 7 10 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 7 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 158112 > 16290-22-5 > OC(=O)CCC1=C2C=CC(=O)C=C2OC3=C1C=CC(=C3)O > 1290291dd5e64fcf $$$$ 158113 ROtclserve11150011242D 0 0.00000 0.000001066385 27 29 0 0 0 0 0 0 0 0 1 V2000 6.3465 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 1.5633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 0.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 1.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 158113 > CC1=C2C=CC(=O)C=C2OC3=C1C=CC(=C3)O > 42bd764128675b9f $$$$ 158114 ROtclserve11150011242D 0 0.00000 0.000001066386 38 41 0 0 0 0 0 0 0 0 1 V2000 6.3465 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 1.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 0.8313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -3.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -3.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 2.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 3.8110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -1.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -4.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 2.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 15 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 158114 > OC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)COC4=C(Cl)C=C(Cl)C=C4 > 228b19b59e561a5c $$$$ 158115 ROtclserve11150011242D 0 0.00000 0.000001066401 27 29 0 0 0 0 0 0 0 0 1 V2000 7.2067 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 1.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 13 19 2 0 0 0 0 1 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 158115 > OC(=O)C1=C2C=CC(=O)C=C2OC3=C1C=CC(=C3)O > 205f8a355bf4a634 $$$$ 158116 ROtclserve11150011242D 0 0.00000 0.000001066405 39 42 0 0 0 0 0 0 0 0 1 V2000 8.0553 1.8112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 2.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5653 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9155 2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -3.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 -0.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9083 2.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 2.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 1.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -0.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -3.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 1 9 1 0 0 0 0 3 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 158116 > OC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=C(O)C=CC(=C4)S(O)(=O)=O > bea3b63e3bbec118 $$$$ 158117 ROtclserve11150011242D 0 0.00000 0.000001066420 70 71 0 0 0 0 0 0 0 0 2 V2000 2.8380 -4.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -4.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -4.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -4.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 4.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 5.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 6.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 7.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 8.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 9.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2029 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -9.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6464 -4.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -5.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -5.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -0.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -2.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 -1.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -2.5083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -0.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 0.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 1.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 1.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 1.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 2.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 3.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 4.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 3.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 4.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 5.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 6.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 5.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 6.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 7.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 7.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 7.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 8.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 8.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 9.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 9.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 8.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -8.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 24 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > 158117 > CCCCCCCCCCCCCCCC1=CC(=O)N(N1C)C2=CC(=CC=C2)[N+]([O-])=O > ae60c2d09fe3dc6c $$$$ 158118 ROtclserve11150011242D 0 0.00000 0.000001066426 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 3 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 158118 > 15804-61-2 > O=C(NC1=CC=CC=C1)C(=CC2=CC=CC=C2)C#N > 6d3dd54420930634 $$$$ 158119 ROtclserve11150011242D 0 0.00000 0.000001066427 46 47 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -1.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 5.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 6.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.5078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7601 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -6.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -6.0078 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8940 -4.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 0.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 1.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 0.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 3.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 3.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 4.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 3.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 4.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 5.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 6.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 6.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 5.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -4.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M CHG 2 15 1 21 -1 M END > 158119 > CCCCCCCC1=CC(=O)N(N1C)C2=CC=C(C=C2)[N+]([O-])=O > 1464a7158713b338 $$$$ 158120 ROtclserve11150011242D 0 0.00000 0.000001066430 67 68 0 0 0 0 0 0 0 0 2 V2000 2.0000 -4.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -4.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -4.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 5.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 6.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 6.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 7.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 8.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 9.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -8.9529 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7601 -7.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -6.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -9.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -9.4529 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8940 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -6.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -3.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -1.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 -0.5358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -1.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -2.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -3.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -2.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 0.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 0.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 1.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 3.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 3.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 3.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 4.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 5.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 4.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 5.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 6.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 7.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 6.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 7.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 8.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 9.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 8.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 9.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 9.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 9.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -7.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -6.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -7.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -6.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 26 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 M CHG 2 22 1 28 -1 M END > 158120 > CCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=CC=C(C=C2)[N+]([O-])=O > de98139ed7052240 $$$$ 158121 ROtclserve11150011242D 0 0.00000 0.000001066441 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158121 > COC(=O)C1=C(C=CC=C1)C(=S)N2CCOCC2 > c7f524497a7939b0 $$$$ 158122 ROtclserve11150011242D 0 0.00000 0.000001066461 34 36 0 0 0 0 0 0 0 0 2 V2000 6.9334 1.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 0.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -0.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6547 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 -2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -3.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 -2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -3.9112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -4.4112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 -4.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 -3.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.8637 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7592 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1646 2.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 -0.8604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 -0.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -2.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -4.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 -2.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 2.0763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 0.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 3.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 25 34 1 0 0 0 0 M CHG 2 17 1 23 -1 M END > 158122 > [O-][N+](=O)C1=CC=C(N=C1)N2N=C(CC2=O)C3=CC(=CC=C3)S(F)(=O)=O > 7a5e864a7992f49b $$$$ 158128 ROtclserve11150011242D 0 0.00000 0.000001066473 37 39 0 0 0 0 0 0 0 0 2 V2000 2.9215 -1.3292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7817 -0.8192 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6535 -1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2395 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 1.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 3.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 3.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 0.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 -0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 -1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3403 -0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 -2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 21 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158128 > 38052-97-0 > OCCCNC1=NC2=C(C=C(Cl)C=C2C3=CC=CC=C13)[N+]([O-])=O > 0e00e96f6803ddaf $$$$ 158129 ROtclserve11150011242D 0 0.00000 0.000001066497 38 40 0 0 0 0 0 0 0 0 1 V2000 8.1282 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5301 -0.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 3.7605 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1912 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 -1.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -0.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 -0.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -1.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 3.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 1.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 18 20 1 0 0 0 0 11 15 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 158129 > 38040-75-4 > CC[CH](CO)NC1=C2C=C(Br)C=CC2=C3C=CC(=CC3=N1)Br > 25ebdeb5e124c5a6 $$$$ 158130 ROtclserve11150011242D 0 0.00000 0.000001066507 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5301 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 4.0105 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4412 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -0.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -1.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -2.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 3.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 19 21 1 0 0 0 0 12 16 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 158130 > 38052-99-2 > OCCCNC1=C2C=C(Br)C=CC2=C3C=CC(=CC3=N1)Br > 846f4268430fd9f8 $$$$ 158131 ROtclserve11150011242D 0 0.00000 0.000001066526 32 34 0 0 0 0 0 0 0 0 2 V2000 6.5585 2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 1.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.5346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6591 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -3.0346 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5251 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1784 2.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5657 3.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 1.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 2.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 14 1 18 -1 M END > 158131 > CCN1C(=O)C2=CC=CC=C2C3=C1C=CC(=C3)[N+]([O-])=O > e6323b5f35f341cb $$$$ 158132 ROtclserve11150011242D 0 0.00000 0.000001066530 29 31 0 0 0 0 0 0 0 0 2 V2000 6.5469 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 1.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.5346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6591 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -3.0346 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5251 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 1.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 2.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 2.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 2.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 2 13 1 17 -1 M END > 158132 > CN1C(=O)C2=CC=CC=C2C3=C1C=CC(=C3)[N+]([O-])=O > bfb60d3ac5b93204 $$$$ 158133 ROtclserve11150011242D 0 0.00000 0.000001066531 39 42 0 0 0 0 0 0 0 0 1 V2000 7.3474 -3.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -3.5989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1946 -2.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 -1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 3.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 -4.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -4.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 -3.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -3.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 -4.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -4.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 -2.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 1.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 2.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 0.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -1.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 3.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 4.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1987 -0.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 -2.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 4 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 158133 > CN(C)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O > 03949d17a7e99639 $$$$ 158134 ROtclserve11150011242D 0 0.00000 0.000001066539 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 158134 > 52093-45-5 > NC1=CC=CC(=C1)[CH](O)C2=CC=CC=C2 > 662dd1778dba15a7 $$$$ 158135 ROtclserve11150011242D 0 0.00000 0.000001066552 15 14 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 158135 > 75915-38-7 > FC(F)(F)C(=O)NCCBr > ebb3de438e6c9c4c $$$$ 158136 ROtclserve11150011242D 0 0.00000 0.000001066574 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 158136 > 19112-35-7 > CCOC(=O)CC(=O)C1=C(Cl)C=CC=C1 > 499bbbe1b735ed1c $$$$ 158137 ROtclserve11150011242D 0 0.00000 0.000001066599 72 72 0 0 0 0 0 0 0 0 1 V2000 8.0622 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 2 0 0 0 0 17 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 158137 > CCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CC(=O)OCC > 9c7dcc4d15fb6902 $$$$ 158138 ROtclserve11150011242D 0 0.00000 0.000001066611 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 158138 > CN(C)C1=CC=C(CNC2=CC=C(C)C=C2)C=C1 > c3a90b195c652006 $$$$ 158139 ROtclserve11150011242D 0 0.00000 0.000001066616 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 158139 > 41616-21-1 > CN(C)C1=CC=C(C=C1)C=NC2=C(Cl)C=CC(=C2)Cl > dd623ee1aeaba2b7 $$$$ 158140 ROtclserve11150011242D 0 0.00000 0.000001066618 151150 0 0 0 0 0 0 0 0 1 V2000 31.4449 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 6.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7549 6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9818 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1349 7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1803 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9774 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1113 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3143 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.4483 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2453 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3793 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5822 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7162 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5133 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7812 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 7.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 5.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2024 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6010 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7783 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3798 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 18 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 0 0 0 0 2 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 0 0 0 0 5 63 1 0 0 0 0 6 64 1 0 0 0 0 6 65 1 0 0 0 0 7 66 1 0 0 0 0 7 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 9 71 1 0 0 0 0 10 72 1 0 0 0 0 10 73 1 0 0 0 0 11 74 1 0 0 0 0 11 75 1 0 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 13 78 1 0 0 0 0 13 79 1 0 0 0 0 14 80 1 0 0 0 0 14 81 1 0 0 0 0 15 82 1 0 0 0 0 15 83 1 0 0 0 0 16 84 1 0 0 0 0 16 85 1 0 0 0 0 19 86 1 0 0 0 0 19 87 1 0 0 0 0 20 88 1 0 0 0 0 20 89 1 0 0 0 0 21 90 1 0 0 0 0 21 91 1 0 0 0 0 22 92 1 0 0 0 0 22 93 1 0 0 0 0 24 94 1 0 0 0 0 24 95 1 0 0 0 0 25 96 1 0 0 0 0 25 97 1 0 0 0 0 26 98 1 0 0 0 0 26 99 1 0 0 0 0 27100 1 0 0 0 0 27101 1 0 0 0 0 28102 1 0 0 0 0 28103 1 0 0 0 0 29104 1 0 0 0 0 29105 1 0 0 0 0 30106 1 0 0 0 0 30107 1 0 0 0 0 31108 1 0 0 0 0 31109 1 0 0 0 0 32110 1 0 0 0 0 32111 1 0 0 0 0 33112 1 0 0 0 0 33113 1 0 0 0 0 34114 1 0 0 0 0 34115 1 0 0 0 0 35116 1 0 0 0 0 35117 1 0 0 0 0 35118 1 0 0 0 0 36119 1 0 0 0 0 36120 1 0 0 0 0 37121 1 0 0 0 0 37122 1 0 0 0 0 38123 1 0 0 0 0 38124 1 0 0 0 0 39125 1 0 0 0 0 39126 1 0 0 0 0 41127 1 0 0 0 0 41128 1 0 0 0 0 42129 1 0 0 0 0 42130 1 0 0 0 0 43131 1 0 0 0 0 43132 1 0 0 0 0 44133 1 0 0 0 0 44134 1 0 0 0 0 45135 1 0 0 0 0 45136 1 0 0 0 0 46137 1 0 0 0 0 46138 1 0 0 0 0 47139 1 0 0 0 0 47140 1 0 0 0 0 48141 1 0 0 0 0 48142 1 0 0 0 0 49143 1 0 0 0 0 49144 1 0 0 0 0 50145 1 0 0 0 0 50146 1 0 0 0 0 51147 1 0 0 0 0 51148 1 0 0 0 0 52149 1 0 0 0 0 52150 1 0 0 0 0 52151 1 0 0 0 0 M END > 158140 > 2665-11-4 > CCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC > 0de77eac57c95949 $$$$ 158141 ROtclserve11150011242D 0 0.00000 0.000001066619 91 93 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 17 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 M END > 158141 > CC(C)[CH]1CC[CH](C)[CH](C1)OB(O[CH]2C[CH](CC[CH]2C)C(C)C)O[CH]3C[CH](CC[CH]3C)C(C)C > f30f840ce476ac41 $$$$ 158142 ROtclserve11150011242D 0 0.00000 0.000001066620 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 158142 > OC1=C(C=CC=C1)C=NC2=C(Cl)C(=CC=C2)Cl > af257b639d51e096 $$$$ 158143 ROtclserve11150011242D 0 0.00000 0.000001066622 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 158143 > 32835-40-8 > OC1=C(C=CC=C1)C=NC2=C(Cl)C=C(Cl)C=C2 > 2b98ce4463880228 $$$$ 158144 ROtclserve11150011242D 0 0.00000 0.000001066624 28 29 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 158144 > 959-68-2 > OC1=C(C=CC=C1)C=NC2=CC(=CC=C2)[N+]([O-])=O > f38cc66b79372ea7 $$$$ 158145 ROtclserve11150011242D 0 0.00000 0.000001066626 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158145 > 15486-62-1 > CN(C)C1=CC=C(C=C1)C=NC2=CC=C(Cl)C=C2 > e7261d94497961e8 $$$$ 158146 ROtclserve11150011242D 0 0.00000 0.000001066628 35 36 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 1 19 2 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 2 2 1 20 -1 M END > 158146 > 19197-31-0 > CN(C)C1=CC=C(C=C1)C=NC2=CC(=CC=C2)[N+]([O-])=O > 9ae74bea2f4086a4 $$$$ 158147 ROtclserve11150011242D 0 0.00000 0.000001066629 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 158147 > CN(C)C1=CC=C(CNC2=CC=C(Cl)C=C2)C=C1 > 7003f62738fc5bcb $$$$ 158148 ROtclserve11150011242D 0 0.00000 0.000001066636 37 38 0 0 0 0 0 0 0 0 2 V2000 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 1 19 2 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M CHG 2 2 1 20 -1 M END > 158148 > CN(C)C1=CC=C(CNC2=CC(=CC=C2)[N+]([O-])=O)C=C1 > f9a86b181ea042a5 $$$$ 158149 ROtclserve11150011242D 0 0.00000 0.000001066651 36 37 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M CHG 2 8 1 12 -1 M END > 158149 > COC1=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C(Cl)C(=C1)[N+]([O-])=O > 571f7a4ebe0e7de0 $$$$ 158150 ROtclserve11150011242D 0 0.00000 0.000001066660 22 22 0 0 0 0 0 0 0 0 1 V2000 5.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 11 14 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 158150 > 15763-57-2 > OC1=CC(=C(O)C=C1S(O)(=O)=O)S(O)(=O)=O > be5566e3f4d8fe34 $$$$ 158151 ROtclserve11150011242D 0 0.00000 0.000001066675 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 158151 > CC1=CC(=C(NCC2=C(O)C=CC=C2)C=C1)C > ab44212b47cf2c28 $$$$ 158152 ROtclserve11150011242D 0 0.00000 0.000001066693 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 158152 > CN(C)C1=CC=C(CNC2=C(Cl)C(=CC=C2)Cl)C=C1 > c1e2f0a3c3d194e7 $$$$ 158153 ROtclserve11150011242D 0 0.00000 0.000001066697 33 35 0 0 0 0 0 0 0 0 1 V2000 4.4487 -1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 -1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1747 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.0080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -2.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3400 -1.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1285 -1.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6356 -1.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6356 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1285 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3400 0.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 1.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 2.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158153 > O=C(NN=CC1=CC2=C(CCC2)C=C1)C3=CC=CS3 > 2bb8d765d890e9af $$$$ 158154 ROtclserve11150011242D 0 0.00000 0.000001066705 38 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1439 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1439 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 158154 > S=C(NN=CC1=CC2=C(CCC2)C=C1)NC3=CC=CC=C3 > 686c1d864ec08364 $$$$ 158155 ROtclserve11150011242D 0 0.00000 0.000001066709 41 42 0 0 0 0 0 0 0 0 2 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M CHG 1 5 1 M END > 158155 > COC1=CC=C(C=CC2=[N+](CC=C)C=CC=C2)C=C1OC > 52e39a574b44a027 $$$$ 158156 ROtclserve11150011242D 0 0.00000 0.00000116910 4779-32-2 77 78 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4142 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1742 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 34 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 29 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 158156 > 4779-32-2 > CCOC(=O)C(CCC(O)=O)NC(=O)OCC1=CC=CC=C1.C2CCC(CC2)NC3CCCCC3 > 4ee9368b446f3708 $$$$ 158157 ROtclserve11150011242D 0 0.00000 0.000001066739 51 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 7 18 1 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 158157 > 67600-68-4 > COC(=O)[CH](CC(C)C)NC(=O)CN(C)C(=O)OCC1=CC=CC=C1 > 48090d6a1c641531 $$$$ 158158 ROtclserve11150011242D 0 0.00000 0.000001066747 47 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 13 23 2 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 158158 > 17431-08-2 > CSCC[CH](NC(=O)[CH](CO)NC(=O)OCC1=CC=CC=C1)C(O)=O > 0a42b66f5b5e2704 $$$$ 158159 ROtclserve11150011242D 0 0.00000 0.000001066772 36 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 158159 > 14486-09-0 > CSCC[CH](NC(=O)[CH](N)C(C)C)C(O)=O > 565a56939c5629ec $$$$ 158160 ROtclserve11150011242D 0 0.00000 0.000001066788 19 18 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > 158160 > 1471-03-0 > CCCOCC=C > 0ef5fea641159bbd $$$$ 158161 ROtclserve11150011242D 0 0.00000 0.000001066813 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 9 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 158161 > COC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(OC)C=C2)Br > 3c21813d93ae5add $$$$ 158162 ROtclserve11150011242D 0 0.00000 0.000001066817 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 158162 > 34841-06-0 > COC1=C(Br)C=C(C=O)C=C1 > 0ea274adc1df8d3d $$$$ 158163 ROtclserve11150011242D 0 0.00000 0.000001066819 57 61 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 0.1078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3418 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2636 -1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2691 -1.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2746 -1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8679 -0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8733 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2869 0.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1646 -2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3736 -0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6868 -2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6923 -2.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2856 -1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3409 -1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1988 -2.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8802 -1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3284 -1.2762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2323 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5480 -2.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0998 -3.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7812 -2.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9903 -0.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4385 -0.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7570 -0.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9390 -3.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3279 -2.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0344 1.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3901 2.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 12 26 2 0 0 0 0 26 27 1 0 0 0 0 10 27 2 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 7 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 5 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 158163 > 7128-64-5 > CC(C)(C)C1=CC2=C(OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C)C=C1 > f47531643ee93178 $$$$ 158164 ROtclserve11150011242D 0 0.00000 0.000001066836 49 52 0 0 0 0 0 0 0 0 1 V2000 6.4334 -5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -4.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 -4.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -4.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -0.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 2.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 0.7901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 -0.1610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 -5.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -6.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 -5.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 -5.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 -4.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 -4.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -4.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -4.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -5.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 4.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 3.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 3.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 6.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 6.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 2.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 0.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 -1.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 2 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 9 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 158164 > 15082-28-7 > CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C4=CC=CC=C4 > d02018d2aa654e75 $$$$ 158165 ROtclserve11150011242D 0 0.00000 0.000001066842 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5411 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 158165 > 4316-42-1 > CCCCN1C=CN=C1 > 9b70639795aa267a $$$$ 158166 ROtclserve11150011242D 0 0.00000 0.000001066863 40 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 158166 > 36685-66-2 > COC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(OC)C=C2)OC > af0f26e8af438c3e $$$$ 158167 ROtclserve11150011242D 0 0.00000 0.00000116921 18177-59-8 24 26 0 0 0 0 0 0 0 0 3 V2000 3.1910 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.8492 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0000 0.6737 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 3.0000 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.6737 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6737 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.3820 -0.5019 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.0000 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 -0.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.6737 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.6180 1.8492 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.6180 -0.5019 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -2.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -0.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 -2.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 5 10 3 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 11 17 3 0 0 0 0 12 18 3 0 0 0 0 13 19 3 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 20 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 20 21 1 0 0 0 0 15 23 1 0 0 0 0 21 24 1 0 0 0 0 M CHG 6 2 1 9 1 10 1 17 1 18 1 19 1 M RAD 2 3 2 6 2 M END > 158167 > 18177-59-8 > O=C1OC2(C=C1)[Co]3(C#[O+])(C#[O+])(C#[O+])C(=O)[Co]23(C#[O+])(C#[O+])C#[O+] > 5d473b840ea14990 $$$$ 158168 ROtclserve11150011242D 0 0.00000 0.000001066871 83 88 0 0 0 0 0 0 0 0 1 V2000 7.5000 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.4821 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -4.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.8840 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8481 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -3.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 0.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.6379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 -1.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -5.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7690 -4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7690 -2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5010 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5010 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -2.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 0.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 5.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 5.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 3.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 0.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -4.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -3.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -2.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 32 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 M END > 158168 > 22031-12-5 > CC(CP(C1=CC=CC=C1)C2=CC=CC=C2)(CP(C3=CC=CC=C3)C4=CC=CC=C4)CP(C5=CC=CC=C5)C6=CC=CC=C6 > 4e55b8c07ee6bb68 $$$$ 158169 ROtclserve11150011242D 0 0.00000 0.000001066882 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158169 > CC1=C(C)C=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=C1 > fce471906d02c75a $$$$ 158170 ROtclserve11150011242D 0 0.00000 0.000001066886 17 17 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > 158170 > 708-64-5 > FC1=CC=CC(=C1)C(=O)C(F)(F)F > 75d77034d4e0213d $$$$ 158171 ROtclserve11150011242D 0 0.00000 0.000001066891 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > 158171 > 655-32-3 > FC1=CC=C(C=C1)C(=O)C(F)(F)F > 46441af0d3229aed $$$$ 158172 ROtclserve11150011242D 0 0.00000 0.000001066894 45 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 M END > 158172 > 89068-63-3 > CCN(CC)CCC[CH](C)NC1=CC(=NC=C1)C > d4b15a64bc2fe113 $$$$ 158173 ROtclserve11150011242D 0 0.00000 0.000001066897 47 49 0 0 0 0 0 0 0 0 1 V2000 8.1301 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 2.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 -1.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 -1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 -2.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -0.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 4.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 4.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -2.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 -3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 -2.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3761 -4.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -5.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6161 -4.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 4.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 5.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7203 4.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 2.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 1.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 0.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 2 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 158173 > 53526-06-0 > CCCCCCCC1=C2N=C(N)N=C(N)C2=C3C=CC=CC3=C1 > a4750c09b1b60ff9 $$$$ 158174 ROtclserve11150011242D 0 0.00000 0.00000116928 14285-68-8 22 21 0 0 0 0 0 0 0 0 4 V2000 3.9696 -0.3830 0.0000 Re 0 4 0 0 0 0 0 0 0 0 0 0 4.6124 0.3830 0.0000 Re 0 4 0 0 0 0 0 0 0 0 0 0 3.1036 -0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -1.3830 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.9696 -2.3830 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0357 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.7625 1.1901 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.3838 -1.7972 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.8980 1.9151 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.6124 2.3830 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.5820 0.0357 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.7596 -1.2553 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.2728 1.8450 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 3 0 0 0 0 4 14 3 0 0 0 0 5 15 3 0 0 0 0 6 16 3 0 0 0 0 7 17 3 0 0 0 0 8 18 3 0 0 0 0 9 19 3 0 0 0 0 10 20 3 0 0 0 0 11 21 3 0 0 0 0 12 22 3 0 0 0 0 M CHG 8 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 M CHG 2 21 1 22 1 M RAD 2 1 2 2 2 M END > 158174 > 14285-68-8 > [O+]#C[Re](C#[O+])(C#[O+])(C#[O+])(C#[O+])[Re](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+] > 50d9b9fbfafe2eb4 $$$$ 158175 ROtclserve11150011242D 0 0.00000 0.000001066905 40 42 0 0 0 0 0 0 0 0 1 V2000 7.0468 2.0046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3776 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 2.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6236 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0303 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0249 1.5865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4480 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8318 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 2.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3769 3.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9880 3.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6947 0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0836 0.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 4 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 158175 > COC1=CC(=C(NC2=C[CH](OC2=O)C3=CC=C(Cl)C=C3)C=C1Cl)OC > 584503f7be2bc727 $$$$ 158176 ROtclserve11150011242D 0 0.00000 0.000001066929 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 158176 > 61996-64-3 > N#CCN1CCCN(CC#N)C1 > 540d207d41a5a210 $$$$ 158177 ROtclserve11150011242D 0 0.00000 0.000001066945 23 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.6481 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -0.3795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5372 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 -1.3772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8896 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 0.5954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4382 -0.3795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6607 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -1.0405 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -0.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 -1.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -0.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -0.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 1.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -0.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 0.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 1.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 158177 > 10364-40-6 > BrC1(Br)[CH]2C3C=C[CH]4[CH](C=C3)C4[CH]12 > 1e817fee40259d58 $$$$ 158178 ROtclserve11150011242D 0 0.00000 0.000001066947 23 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3074 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.0849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9310 -0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8320 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -1.3772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1843 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 0.5954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7329 -0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9555 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -0.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -1.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -0.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 -0.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 1.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 -0.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 0.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 1.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 4 10 1 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 158178 > Br[CH]1[CH]2C3C=C[CH]4[CH](C=C3)C4[CH]12 > bda2c2244b817e06 $$$$ 158179 ROtclserve11150011242D 0 0.00000 0.000001066949 23 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3074 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.0849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9310 -0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8320 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -1.3772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1843 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 0.5954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7329 -0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9555 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -0.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -1.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -0.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 -0.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 1.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 -0.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 0.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 1.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 4 10 1 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 158179 > Br[CH]1[CH]2C3C=C[CH]4[CH](C=C3)C4[CH]12 > bda2c2244b817e06 $$$$ 158180 ROtclserve11150011242D 0 0.00000 0.000001066951 27 30 0 0 0 0 0 0 0 0 1 V2000 2.2356 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 0.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6362 -0.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5372 -1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 -0.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3637 -1.6211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0372 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -1.2844 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 2.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 1.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 1.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -1.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 -1.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 0.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -0.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 3 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 158180 > CO[C]12C3C=C[CH]4[CH](C=C3)C4[CH]1C2(Br)Br > 90af3fc920e65689 $$$$ 158181 ROtclserve11150011242D 0 0.00000 0.000001066954 27 30 0 0 0 0 0 0 0 0 1 V2000 2.5304 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 0.3515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9310 -0.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8320 -1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 -0.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6584 -1.6211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3320 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.3288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.5514 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 2.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 1.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 1.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -1.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -1.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 -0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 -0.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 0.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 158181 > CO[C]12[CH](Br)[CH]1C3[CH]4C=CC2C=C[CH]34 > b020d07ba75727ce $$$$ 158182 ROtclserve11150011242D 0 0.00000 0.000001066959 18 19 0 0 0 0 0 0 0 0 1 V2000 3.8882 2.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 0.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8660 -0.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6980 -1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -0.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 -2.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 -0.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 -2.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 0.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 9 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 158182 > 34733-74-9 > O=C1[CH]2C=CC=C[CH]1C=C2 > a68ae9d896d5f291 $$$$ 158183 ROtclserve11150011242D 0 0.00000 0.000001066960 33 35 0 0 0 0 0 0 0 0 1 V2000 6.4063 3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 2.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 2.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.1349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6072 -1.1008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.5009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 -1.5009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4959 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -3.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 0.8310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3837 1.7969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 0.5722 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9568 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -1.7598 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 3.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 3.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 3.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -2.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -3.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 0.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 0.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 6 19 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 158183 > COC1(OC)[C]2(Cl)CC(=O)[CH]3CC(=O)[CH]3[C]1(Cl)C(=C2Cl)Cl > 9d06e3c96b6d8dcd $$$$ 158184 ROtclserve11150011242D 0 0.00000 0.000001066974 63 65 0 0 0 0 0 0 0 0 1 V2000 5.3829 -2.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3808 -1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 -0.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7427 0.7631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4839 -0.2028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -3.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 -4.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8826 -2.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -1.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -0.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 0.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -1.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -0.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 1.7291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2649 2.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 4.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3694 3.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 4.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3514 3.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2603 2.6950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8335 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0746 -0.8617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 1.4702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -0.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -2.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -3.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 -4.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 -4.7329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 -4.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 -3.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5026 -2.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 -1.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 -2.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 -3.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -2.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 2.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 1.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 2.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -1.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -2.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -1.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 -1.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 1.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5351 3.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 4.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 4.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 4.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 4.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 4.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 M END > 158184 > CCOC1(C[CH]2[CH]1[C]3(Cl)C(=C(Cl)[C](Cl)(CC2(OCC)OCC)C3(OC)OC)Cl)OCC > 480b0d96adb7d3df $$$$ 158185 ROtclserve11150011242D 0 0.00000 0.000001066976 33 35 0 0 0 0 0 0 0 0 1 V2000 6.4063 3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 2.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 2.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -1.5009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 -1.5009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4959 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -3.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 0.8310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9568 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 3.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 3.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 3.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 0.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -2.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -3.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 0.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 0.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 0.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 -1.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 158185 > COC1(OC)[CH]2CC(=O)[CH]3CC(=O)[CH]3[CH]1C=C2 > 35039bac8b7ef920 $$$$ 158186 ROtclserve11150011242D 0 0.00000 0.000001066991 24 26 0 0 0 0 0 0 0 0 1 V2000 3.8882 2.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 1.2954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8660 -0.6531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 -2.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 0.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 1.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -0.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -2.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 0.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -0.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 -0.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 -1.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 158186 > O[CH]1[CH]2CC=C3C=C[CH]3[CH]1C=C2 > f1db3167a566eb7f $$$$ 158197 ROtclserve11150011242D 0 0.00000 0.00000116941 14642-34-3 52 60 0 0 0 0 0 0 0 0 3 V2000 4.4568 -0.0868 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 4.6660 0.8850 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.0160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.0160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2472 -1.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 -1.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6990 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 1.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 -1.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -2.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6644 -2.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 -0.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 1.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 0.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 -3.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 18 26 1 0 0 0 0 20 28 1 0 0 0 0 22 30 1 0 0 0 0 31 32 2 0 0 0 0 29 33 2 0 0 0 0 27 34 2 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 3 2 1 3 1 4 1 M RAD 1 1 2 M END > 158197 > 14642-34-3 > O1C2=CC=CC3=CC=C[N+](=C23)[Ga]145(OC6=CC=CC7=CC=C[N+]4=C67)OC8=CC=CC9=CC=C[N+]5=C89 > 58338f8e1848a5bf $$$$ 158198 ROtclserve11150011242D 0 0.00000 0.00000116942 999-99-9 37 42 0 0 0 0 0 0 0 0 2 V2000 4.7169 0.4343 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 5.7056 0.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 1.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -2.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 1.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -2.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -2.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -0.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 3.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 3.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -3.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -4.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -2.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 4.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 20 25 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M RAD 1 1 2 M END > 158198 > 999-99-9 > O1C2=CC=CC=C2O[Ga]134(OC5=CC=CC=C5O3)OC6=CC=CC=C6O4 > 206f6bc69b9f1dbe $$$$ 158199 ROtclserve11150011242D 0 0.00000 0.00000116943 999-99-9 47 54 0 0 0 0 0 0 0 0 3 V2000 4.0687 0.4596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 0.0212 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 4.4082 -0.8078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 0.1243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3742 -0.8923 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9729 -0.0833 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5623 0.9290 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1654 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0473 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -1.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 1.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -2.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 2.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9414 1.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 -2.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 3.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -1.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 -0.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -0.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1845 -2.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 0.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 2.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5683 2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4747 1.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 -3.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -3.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -2.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -0.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 18 26 1 0 0 0 0 18 27 2 0 0 0 0 20 28 1 0 0 0 0 20 29 2 0 0 0 0 22 30 1 0 0 0 0 22 31 2 0 0 0 0 10 12 1 0 0 0 0 8 14 1 0 0 0 0 17 25 1 0 0 0 0 19 27 1 0 0 0 0 26 28 2 0 0 0 0 21 29 1 0 0 0 0 24 30 2 0 0 0 0 23 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M RAD 1 2 2 M END > 158199 > 999-99-9 > Cl[Ga]12(Cl)([N+]3=C4C(=CC=C3)C=CC5=CC=C[N+]1=C45)[N+]6=C7C(=CC=C6)C=CC8=CC=C[N+]2=C78 > 84085ed67eaa97e9 $$$$ 158200 ROtclserve11150011242D 0 0.00000 0.000001066999 14 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 158200 > NCC(O)=O.Cl[Ga](Cl)Cl > 58809b6b5016948d $$$$ 158201 ROtclserve11150011242D 0 0.00000 0.00000116945 999-99-9 40 44 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7000 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.4000 -0.3000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0000 0.3000 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 0.7000 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -0.3000 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 0.7000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.4000 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 0.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 -0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 0.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 -1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 -1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 -0.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 -0.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 12 1 M END > 158201 > 999-99-9 > C[Ga]12(C)[O+]3[Ga]4(C)(C)[O+]1[Ga]5(C)(C)[O+]2[Ga]3(C)(C)[O+]45 > b363de18b941aabb $$$$ 158202 ROtclserve11150011242D 0 0.00000 0.00000116946 21647-72-3 24 24 0 0 0 0 0 0 0 0 3 V2000 4.2321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 3.2321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M CHG 2 4 1 5 1 M RAD 1 2 2 M END > 158202 > 21647-72-3 > CC1=[O+][Ga](C)(C)[O+]=C(C)C1 > f17e5fd2633cca63 $$$$ 158203 ROtclserve11150011242D 0 0.00000 0.000001067000 24 23 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 158203 > 64957-20-6 > N[CH](CS(=O)(=O)NCCCl)C(O)=O > e8ded205ac975c2b $$$$ 158204 ROtclserve11150011242D 0 0.00000 0.000001067024 17 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 158204 > 5753-30-0 > N[CH]([CH](O)C(O)=O)C(O)=O > 1927c2223e53a04e $$$$ 158205 ROtclserve11150011242D 0 0.00000 0.000001067049 17 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 158205 > 7298-98-8 > N[CH]([CH](O)C(O)=O)C(O)=O > 1927c2223e53a04e $$$$ 158206 ROtclserve11150011242D 0 0.00000 0.000001067074 43 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 20 22 2 0 0 0 0 3 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 158206 > COC1=CC(=CC(=C1OC)OC)C=CC2=CC=C3C=CC=CC3=N2 > 8b28d9b4b99cac98 $$$$ 158207 ROtclserve11150011242D 0 0.00000 0.000001067080 43 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 158207 > COC1=CC(=C(C=CC2=NC3=C(C=CC=C3)C=C2)C=C1OC)OC > 2a633ab5733f9cad $$$$ 158208 ROtclserve11150011242D 0 0.00000 0.000001067084 39 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 158208 > COC1=CC(=C(OC)C=C1)C=CC2=NC3=C(C=CC=C3)C=C2 > c4940f3060723e30 $$$$ 158209 ROtclserve11150011242D 0 0.00000 0.000001067088 39 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 158209 > COC1=CC(=C(C=C1)C=CC2=NC3=C(C=CC=C3)C=C2)OC > 8b12cb0fbc6625e0 $$$$ 158210 ROtclserve11150011242D 0 0.00000 0.000001067092 34 37 0 0 0 0 0 0 0 0 1 V2000 11.3920 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3920 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4788 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -1.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4788 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 2 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 158210 > 27951-92-4 > C1OC2=C(O1)C=C(C=C2)C=CC3=NC4=C(C=CC=C4)C=C3 > cf4d48d7d921a8c7 $$$$ 158211 ROtclserve11150011242D 0 0.00000 0.000001067096 39 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 158211 > COC1=CC(=C(OC)C=C1)C=CC(=O)NC[CH](O)CO > f019f930a508d10d $$$$ 158212 ROtclserve11150011242D 0 0.00000 0.000001067121 33 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 7 11 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 158212 > CC[CH](CO)NC(=O)C=CC1=CC(=CC=C1)Br > 86f13bb1b8296e4d $$$$ 158213 ROtclserve11150011242D 0 0.00000 0.000001067143 31 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 7 11 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 158213 > OC[CH](O)CNC(=O)C=CC1=CC(=CC=C1)Br > b2f0bf683a476ee7 $$$$ 158219 ROtclserve11150011242D 0 0.00000 0.000001067168 34 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 3 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 158219 > CCOC(=O)C(CC)=CC(=CN(C)C)C#N > fc0823bd9dc1dba0 $$$$ 158220 ROtclserve11150011242D 0 0.00000 0.00000116959 999-99-9 16 14 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M CHG 1 3 1 M END > 158220 > 999-99-9 > C[S+](C)C.OI > 4c4cd32685c4b16e $$$$ 158221 ROtclserve11150011242D 0 0.00000 0.000001067192 42 42 0 0 0 0 0 0 0 0 1 V2000 9.0034 1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1374 1.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 0.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1374 2.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0034 3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -2.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -1.4550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -2.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -2.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0593 1.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 -0.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3134 2.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 3.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6934 3.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -1.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -2.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -2.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -3.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -3.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 -1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -0.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7807 -2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 -1.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8405 -3.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -3.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 -3.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9701 -3.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 9 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 158221 > COC(=O)CNC(=O)[CH]1CCCN1C(=O)OC(C)(C)C > 87bef4f6c18bb33b $$$$ 158222 ROtclserve11150011242D 0 0.00000 0.000001067211 62 63 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 6.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 5.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 6.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 3.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 20 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 158222 > 23234-32-4 > COC(=O)CNC(=O)[CH](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(=O)OC(C)(C)C > 7d47893cc00dacab $$$$ 158223 ROtclserve11150011242D 0 0.00000 0.000001067236 36 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 158223 > CCOC(=O)C=CC(C(=O)OCC)C(=O)OCC > 69878cde1a75039a $$$$ 158224 ROtclserve11150011242D 0 0.00000 0.000001067246 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 158224 > NC1=CC(=O)NC(=S)N1C2=CC=CC=N2 > 132dfcc43f36ff51 $$$$ 158225 ROtclserve11150011242D 0 0.00000 0.000001067249 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 158225 > CC1=CC(=NC(=C1)N2C(=CC(=O)NC2=S)N)C > 1b27530e66fb0f02 $$$$ 158226 ROtclserve11150011242D 0 0.00000 0.000001067252 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 158226 > CC1=CC=CC(=N1)N2C(=CC(=O)NC2=S)N > 9e9e314e16cb1f58 $$$$ 158227 ROtclserve11150011242D 0 0.00000 0.000001067256 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 158227 > CC1=CC=C(N=C1)N2C(=CC(=O)NC2=S)N > 62c861ebfae66ad8 $$$$ 158228 ROtclserve11150011242D 0 0.00000 0.000001067260 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 158228 > CC1=C(N=CC=C1)N2C(=CC(=O)NC2=S)N > ee93de2ab7b22f31 $$$$ 158229 ROtclserve11150011242D 0 0.00000 0.000001067262 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 158229 > CC1=CC=NC(=C1)N2C(=CC(=O)NC2=S)N > ddd3a5fc343a2bc7 $$$$ 158230 ROtclserve11150011242D 0 0.00000 0.000001067266 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 158230 > NC1=CC(=O)NC(=S)N1C2=CC=C(Br)C=N2 > 9694700094fdf93b $$$$ 158231 ROtclserve11150011242D 0 0.00000 0.000001067269 31 31 0 0 0 0 0 0 0 0 1 V2000 8.7576 1.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -0.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.3638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -1.9548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -1.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 1.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 0.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -2.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -2.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -2.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 1.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 1.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 -0.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 -0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 0.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -2.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -0.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 158231 > NC(=O)C1=C(N=CN1)N=NN(CC=C)CC=C > 38b24e6ee7cd1f39 $$$$ 158232 ROtclserve11150011242D 0 0.00000 0.000001067281 12 11 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 158232 > OC(=O)C(=C)C(O)=O > 1b0d6e08e4fbec4e $$$$ 158238 ROtclserve11150011242D 0 0.00000 0.00000116972 81891-97-6 19 18 0 0 0 0 0 0 0 0 3 V2000 3.7321 0.1830 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -0.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 0.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.5490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5982 -2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -0.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -1.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 0.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 8 11 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M CHG 2 3 1 10 -1 M RAD 1 1 2 M END > 158238 > 81891-97-6 > N[Co](N)(N)(N)(N=C=S)[N+]([O-])=O > 8bbb1dac6874297f $$$$ 158239 ROtclserve11150011242D 0 0.00000 0.000001067282 29 30 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -0.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -2.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 9 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 11 18 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 158239 > 31556-10-2 > OC(=O)CCC(=O)C=C1NC2=C(C=CC=C2)C1=O > a98f87810ff9d3c5 $$$$ 158240 ROtclserve11150011242D 0 0.00000 0.000001067307 32 33 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -0.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 -2.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 11 19 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 158240 > 31556-09-9 > COC(=O)CCC(=O)C=C1NC2=C(C=CC=C2)C1=O > 95547356815578bc $$$$ 158242 ROtclserve11150011242D 0 0.00000 0.000001067315 17 17 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 158242 > 64194-58-7 > NC1=C(NC=O)C(=NC=N1)O > 4abbfdc77572bcf7 $$$$ 158243 ROtclserve11150011242D 0 0.00000 0.00000116976 30092-40-1 50 57 0 0 0 0 0 0 0 0 1 V2000 4.3802 -0.1219 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4653 -1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 -2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 2.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1809 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -1.1752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 0.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 0.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -2.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 -1.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 0.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 -1.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 1.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 1.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 -3.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -1.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5063 -0.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 2.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 1.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 3.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -2.6816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7597 1.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 3.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 19 25 2 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 17 18 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 158243 > 30092-40-1 > C1=CC=C(C=C1)P2(C3C4C5C6C4C2C6C35)(C7=CC=CC=C7)C8=CC=CC=C8 > e831d64e99f272a0 $$$$ 158244 ROtclserve11150011242D 0 0.00000 0.000001067316 35 38 0 0 0 0 0 0 0 0 1 V2000 6.7328 -0.3368 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 7.3991 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6512 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -3.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -1.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 -3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 1 17 1 0 0 0 0 1 6 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 158244 > 36720-80-6 > C1CC2=C(C[P]1C3=CC=CC=C3)C4=C(N2)C=CC=C4 > 6481a78ea5648784 $$$$ 158245 ROtclserve11150011242D 0 0.00000 0.000001067319 11 11 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > 158245 > 55557-52-3 > ClC1=C(N=CC=N1)C#N > ba80720aada94056 $$$$ 158246 ROtclserve11150011242D 0 0.00000 0.000001067320 24 25 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 158246 > CN1NC(=N)C2=C1N=C(C)C(=N2)C > 3e745e209ed0edfa $$$$ 158247 ROtclserve11150011242D 0 0.00000 0.000001067321 14 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 158247 > CC1=NC(=C(N=C1)C#N)Cl > 874aca5545151be1 $$$$ 158248 ROtclserve11150011242D 0 0.00000 0.000001067322 24 26 0 0 0 0 0 0 0 0 1 V2000 5.4954 2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 0.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 1.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 0.7638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 1.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 -0.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 -2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -0.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 14 15 2 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 158248 > CC1=NN2C(=O)NC3=CC=CC=C3C2=C1 > 87facd565931bc82 $$$$ 158249 ROtclserve11150011242D 0 0.00000 0.000001067323 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 2.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 158249 > 16728-01-1 > COC1=CC=C(C=C1)C2(CC2)C(O)=O > 1ae1256618cfb9da $$$$ 158250 ROtclserve11150011242D 0 0.00000 0.000001067341 23 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 158250 > 65208-14-2 > COC1=C(NN)C=C(C)C=C1 > 1cf8b9368d2ea32a $$$$ 158251 ROtclserve11150011242D 0 0.00000 0.000001067343 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 158251 > 3102-87-2 > CC1=C(C)C(=C(C)C(=C1N)C)N > dac1af7a12ed42f7 $$$$ 158252 ROtclserve11150011242D 0 0.00000 0.000001067344 14 13 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > 158252 > 5539-53-7 > CC(=O)OS(C)(=O)=O > 3d10ea28a9bc8a91 $$$$ 158253 ROtclserve11150011242D 0 0.00000 0.000001067352 21 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > 158253 > NC(N)=N.ON=CC(=O)C=NO > ef1227b4e3d6d3e2 $$$$ 158254 ROtclserve11150011242D 0 0.00000 0.000001067353 75 76 0 0 0 0 0 0 0 0 1 V2000 21.4434 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1328 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7164 -0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1328 0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7164 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4434 1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9175 -0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7164 -0.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3364 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7164 0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 4 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 M END > 158254 > CCCCCCCCCCCCCCCCCCNC1=CC2=C(C=C1)C(=O)N(C)C2=O > 8400dbd963b24568 $$$$ 158255 ROtclserve11150011242D 0 0.00000 0.000001067364 24 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158255 > 39519-91-0 > CN1C(=O)C2=C(C)C=CC(=C2C1=O)[N+]([O-])=O > 9131005a204baab5 $$$$ 158256 ROtclserve11150011242D 0 0.00000 0.000001067366 24 25 0 0 0 0 0 0 0 0 1 V2000 4.9889 -2.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 158256 > 39519-92-1 > CN1C(=O)C2=C(C(=CC=C2C)N)C1=O > b27f8b512b090423 $$$$ 158257 ROtclserve11150011242D 0 0.00000 0.000001067367 24 25 0 0 0 0 0 0 0 0 1 V2000 6.7210 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 158257 > 54108-88-2 > CN1C(=O)C2=C(C=C(N)C(=C2)C)C1=O > 5355f8f7384da0b8 $$$$ 158258 ROtclserve11150011242D 0 0.00000 0.000001067368 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 158258 > 54108-78-0 > CC(C)C1=CC=C(N)C2=C1C(=O)N(C)C2=O > 7cad3af03f5f9b01 $$$$ 158259 ROtclserve11150011242D 0 0.00000 0.000001067371 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.1276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.8724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 -1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -1.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 158259 > 54108-75-7 > CC(C)[CH]1C=CC[CH]2[CH]1C(=O)OC2=O > 72a0501350c3440c $$$$ 158260 ROtclserve11150011242D 0 0.00000 0.000001067380 29 32 0 0 0 0 0 0 0 0 1 V2000 5.6591 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -0.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7771 -0.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0028 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -2.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -2.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -1.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 -0.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 -0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 -1.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 2.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 3.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 2.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 1.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 158260 > 23382-66-3 > O=C1OC(=O)[CH]2[CH]1C3=CC=CC=C3C4=C2C=CC=C4 > 80bd51f40238c5ce $$$$ 158261 ROtclserve11150011242D 0 0.00000 0.000001067385 25 27 0 0 0 0 0 0 0 0 1 V2000 5.5321 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 158261 > 885-23-4 > O=CC1=C2C=CC=CC2=NC3=CC=CC=C13 > f6462560668fe83c $$$$ 158262 ROtclserve11150011242D 0 0.00000 0.000001067387 33 35 0 0 0 0 0 0 0 0 2 V2000 2.0607 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -3.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.2886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5807 -1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.2159 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4013 3.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1114 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4205 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 -2.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -3.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 -1.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 -2.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -2.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -1.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 0.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 2.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -3.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 -3.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9616 -2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -1.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 158262 > 21846-27-5 > CC(=O)[C]1(C)C2=CC=CC=C2C3=C1C=C(C=C3)[N+]([O-])=O > 58ddb0e7b14cc796 $$$$ 158263 ROtclserve11150011242D 0 0.00000 0.000001067395 28 29 0 0 0 0 0 0 0 0 1 V2000 6.3543 1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 0.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 1.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 1.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 1.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 2.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -0.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 0.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -1.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -1.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 158263 > 6872-17-9 > CN1C(=C)C(C)(C)C2=C1C=CC(=C2)Cl > 34278002fa586c9c $$$$ 158264 ROtclserve11150011242D 0 0.00000 0.000001067396 3 2 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 158264 > 16721-80-5 > [Na]S > 212934722c884b31 $$$$ 158265 ROtclserve11150011242D 0 0.00000 0.000001067399 7 6 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > 158265 > 7778-42-9 > NS(Cl)(=O)=O > 39ea1cca960256ef $$$$ 158266 ROtclserve11150011242D 0 0.00000 0.000001067400 21 20 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 158266 > 3622-76-2 > CN(C)CCOC=C > 244183b5c1d54450 $$$$ 158267 ROtclserve11150011242D 0 0.00000 0.000001067419 25 24 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 158267 > 14036-06-7 > CCOC(OCC)OC(C)=O > 529b5a3718a20cc0 $$$$ 158268 ROtclserve11150011242D 0 0.00000 0.000001067420 24 24 0 0 0 0 0 0 0 0 1 V2000 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 158268 > 26908-82-7 > CC(=O)OS(=O)(=O)C1=CC=C(C)C=C1 > 5b4e44e37f02b88a $$$$ 158269 ROtclserve11150011242D 0 0.00000 0.000001067438 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 158269 > 140-75-0 > NCC1=CC=C(F)C=C1 > 3f9c37921fe8ebaa $$$$ 158270 ROtclserve11150011242D 0 0.00000 0.000001067442 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 158270 > 89-99-6 > NCC1=C(F)C=CC=C1 > 75b809b028d8e6a2 $$$$ 158271 ROtclserve11150011242D 0 0.00000 0.000001067447 28 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 158271 > 4961-40-4 > NCCNCCNCCN > 7414a88f25ad930a $$$$ 158272 ROtclserve11150011242D 0 0.00000 0.000001067448 48 50 0 0 0 0 0 0 0 0 1 V2000 9.7942 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 2 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 158272 > 1699-56-5 > NCCC1=CC(=C(OCC2=CC=CC=C2)C=C1)OCC3=CC=CC=C3 > 007ffb9df9ab5b27 $$$$ 158273 ROtclserve11150011242D 0 0.00000 0.000001067455 16 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 158273 > 456-47-3 > OCC1=CC(=CC=C1)F > 41cbed470a248e92 $$$$ 158274 ROtclserve11150011242D 0 0.00000 0.000001067461 16 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 158274 > 446-51-5 > OCC1=C(F)C=CC=C1 > c88ce21480aae05e $$$$ 158275 ROtclserve11150011242D 0 0.00000 0.000001067466 34 35 0 0 0 0 0 0 0 0 1 V2000 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 158275 > 84682-27-9 > CC1=CC=C(C=C1)C2(CCCCC2)C(O)=O > c59e8c2db479a274 $$$$ 158276 ROtclserve11150011242D 0 0.00000 0.000001067485 17 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 3 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 158276 > 71648-24-3 > CCOC=C(C#N)C(O)=O > 5901c49d550007b5 $$$$ 158277 ROtclserve11150011242D 0 0.00000 0.000001067490 9 8 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 6 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 1 3 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 158277 > 7757-74-6 > O[S](=O)O[S](O)=O > b8ca8414e2cfd1f3 $$$$ 158278 ROtclserve11150011242D 0 0.00000 0.000001067499 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 5 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 158278 > 1675-71-4 > CC1=C(C)C(=C(C)C(=C1CC#N)C)CC#N > 5f0d5e32e80b9ebf $$$$ 158279 ROtclserve11150011242D 0 0.00000 0.000001067508 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 158279 > 7522-62-5 > CC1=C(C)C(=C(C)C(=C1CO)C)CO > d598e5b087768207 $$$$ 158280 ROtclserve11150011242D 0 0.00000 0.000001067515 26 27 0 0 0 0 0 0 0 0 1 V2000 4.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 158280 > 2113-68-0 > OS(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2 > bba974cae1e026e7 $$$$ 158281 ROtclserve11150011242D 0 0.00000 0.000001067519 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 158281 > 25289-73-0 > COCOS(C)(=O)=O > eed0c0aa0c03be0d $$$$ 158282 ROtclserve11150011242D 0 0.00000 0.000001067544 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 158282 > 64399-27-5 > ClC1=CC=C(C=C1)C2(CC2)C#N > ff47473320ce377b $$$$ 158283 ROtclserve11150011242D 0 0.00000 0.000001067550 9 8 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > 158283 > 371-62-0 > OCCF > 90140f931aeb41d9 $$$$ 158284 ROtclserve11150011242D 0 0.00000 0.000001067553 25 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 4 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 158284 > 5217-47-0 > CCN1C(=O)CC(=O)N(CC)C1=S > 896824d4a1ad77c5 $$$$ 158285 ROtclserve11150011242D 0 0.00000 0.000001067556 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 158285 > 4421-08-3 > COC1=CC(=CC=C1O)C#N > 2e71b8caeb37ec94 $$$$ 158286 ROtclserve11150011242D 0 0.00000 0.000001067557 13 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > 158286 > 338-69-2 > C[CH](N)C(O)=O > 180c6d4f50e436e3 $$$$ 158287 ROtclserve11150011242D 0 0.00000 0.000001067561 92 93 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.6282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6720 -0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -2.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 1.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.0742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4128 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 2.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 3.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7429 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6090 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4750 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3410 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2070 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0731 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9391 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8051 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6711 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5372 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4032 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2692 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1352 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 2.4809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9641 1.7378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9696 1.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 3.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 -0.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -0.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7520 -1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.7359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 1.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6124 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4094 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2754 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4784 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0075 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2104 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0765 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8735 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9425 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8085 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6056 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4716 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6745 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5406 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3376 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2036 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4066 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2726 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0697 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9357 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1386 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0047 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8017 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6677 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8707 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8252 1.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6722 1.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4452 2.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 2.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 1.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 3.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 17 37 1 0 0 0 0 37 38 1 0 0 0 0 3 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 1 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 M END > 158287 > 24516-45-8 > CCCCCCCCCCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O > 0a06baf92df07a0d $$$$ 158288 ROtclserve11150011242D 0 0.00000 0.000001067584 50 49 0 0 0 0 0 0 0 0 1 V2000 14.1244 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 19 50 1 0 0 0 0 M END > 158288 > 16518-94-8 > CCCCCCCCCCCCCC[CH](F)C(O)=O > 63d93dee25078ce9 $$$$ 158289 ROtclserve11150011242D 0 0.00000 0.000001067589 53 52 0 0 0 0 0 0 0 0 1 V2000 14.1244 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > 158289 > CCCCCCCCCCCCCC[CH](F)C(=O)OC > 56160829907026d6 $$$$ 158290 ROtclserve11150011242D 0 0.00000 0.000001067595 92 93 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.6282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6720 -0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -2.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 1.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.0742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4128 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 2.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 3.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 2.0742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8769 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7429 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6090 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4750 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3410 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2070 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0731 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9391 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8051 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6711 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5372 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4032 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2692 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1352 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 1.0742 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 2.4809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9641 1.7378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9696 1.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 3.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 -0.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -0.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7520 -1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.7359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 1.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 1.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2754 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4784 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0075 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2104 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0765 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8735 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9425 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8085 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6056 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4716 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6745 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5406 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3376 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2036 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4066 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2726 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0697 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9357 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1386 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0047 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8017 1.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6677 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8707 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8252 1.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6722 1.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4452 2.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 2.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 1.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 3.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 22 37 1 0 0 0 0 17 38 1 0 0 0 0 38 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 1 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 M END > 158290 > CCCCCCCCCCCCCC[CH](F)C(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O > 491960bb71f8c674 $$$$ 158291 ROtclserve11150011242D 0 0.00000 0.000001067617 38 39 0 0 0 0 0 0 0 0 1 V2000 5.5525 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -0.3500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8126 -0.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8126 -1.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7588 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1514 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1514 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -1.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5743 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 0.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 1.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 3.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -2.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -1.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -0.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -0.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -2.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 158291 > 54946-40-6 > CO[CH]1O[CH](CNCCO)[CH]2OC(C)(C)O[CH]12 > 3b6f125f40409b92 $$$$ 158292 ROtclserve11150011242D 0 0.00000 0.000001067639 19 19 0 0 0 0 0 0 0 0 1 V2000 6.2353 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.6048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 158292 > 41995-93-1 > CCOC(=O)N1N=CNC1=N > 9adb89fa1e861dc0 $$$$ 158293 ROtclserve11150011242D 0 0.00000 0.000001067649 19 19 0 0 0 0 0 0 0 0 1 V2000 5.4921 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 158293 > 41995-94-2 > CCOC(=O)N1NC(=N)N=C1 > 122eb2bcbcda1133 $$$$ 158294 ROtclserve11150011242D 0 0.00000 0.000001067659 17 17 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 158294 > 17075-14-8 > CS(=O)(=O)C1=CC=CC=N1 > 1b37149b499ea54d $$$$ 158295 ROtclserve11150011242D 0 0.00000 0.000001067664 17 17 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 158295 > 17075-15-9 > CS(=O)(=O)C1=CC=NC=C1 > 589f0d0a9a692f5d $$$$ 158296 ROtclserve11150011242D 0 0.00000 0.000001067669 34 34 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 21 32 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 M CHG 6 16 -1 17 1 22 1 25 -1 29 1 31 -1 M END > 158296 > 91367-93-0 > COC1=CC=NC=C1.OC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 84ba06511d59e2c1 $$$$ 158297 ROtclserve11150011242D 0 0.00000 0.000001067670 16 16 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 158297 > 17075-18-2 > CS(=O)(=O)C1=CN=CC=N1 > 7750a4aeacf9d0c0 $$$$ 158298 ROtclserve11150011242D 0 0.00000 0.000001067675 16 16 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 158298 > 17075-16-0 > CS(=O)(=O)C1=CC=CN=N1 > 2ed3f0c3229e5134 $$$$ 158299 ROtclserve11150011242D 0 0.00000 0.000001067680 14 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > 158299 > 21948-71-0 > CSC1=CC=CN=N1 > 88af11b0d3d9cfc5 $$$$ 158300 ROtclserve11150011242D 0 0.00000 0.00000117033 999-99-9 33 33 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 9 11 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 158300 > 999-99-9 > COC1=CC=CN=N1.OC2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 070f148d82725c75 $$$$ 158301 ROtclserve11150011242D 0 0.00000 0.000001067684 23 24 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 158301 > 17075-20-6 > CS(=O)(=O)C1=C2C=CC=CC2=NC=C1 > db939ceb009b2ed7 $$$$ 158302 ROtclserve11150011242D 0 0.00000 0.00000117035 36082-64-1 40 41 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9960 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9960 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 9 11 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 158302 > 36082-64-1 > COC1=NC2=C(C=CC=C2)C=C1.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > ccf5647547ace3d2 $$$$ 158303 ROtclserve11150011242D 0 0.00000 0.000001067691 23 24 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 158303 > 17075-21-7 > CS(=O)(=O)C1=C2C=CC=CC2=CC=N1 > a423480e07e3a464 $$$$ 158304 ROtclserve11150011242D 0 0.00000 0.00000117037 999-99-9 40 41 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8221 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8221 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2639 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2639 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 2 0 0 0 0 9 11 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 158304 > 999-99-9 > COC1=C2C=CC=CC2=CC=N1.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 1badb5b17f63b936 $$$$ 158305 ROtclserve11150011242D 0 0.00000 0.000001067697 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 158305 > 23724-93-8 > COC1=C2C=CC=CC2=CC=N1 > 0e32f4c56bfc29aa $$$$ 158306 ROtclserve11150011242D 0 0.00000 0.000001067698 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 158306 > 16310-37-5 > CS(=O)(=O)C1=NC2=C(C=CC=C2)N=C1 > cfaf65712eb87098 $$$$ 158307 ROtclserve11150011242D 0 0.00000 0.00000117040 999-99-9 39 40 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9960 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9960 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 9 11 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 158307 > 999-99-9 > COC1=NC2=C(C=CC=C2)N=C1.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 124da83ad806bad5 $$$$ 158308 ROtclserve11150011242D 0 0.00000 0.000001067706 22 23 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 158308 > 17341-78-5 > CS(=O)(=O)C1=C2C=CC=CC2=NN=C1 > 0302bf326e86847f $$$$ 158309 ROtclserve11150011242D 0 0.00000 0.000001067711 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 158309 > 3397-78-2 > COC1=C2C=CC=CC2=NN=C1 > 51ac8aaa9daf4a42 $$$$ 158310 ROtclserve11150011242D 0 0.00000 0.00000117043 92432-84-3 39 40 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8221 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8221 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2639 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2639 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 2 0 0 0 0 9 11 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 23 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 158310 > 92432-84-3 > COC1=C2C=CC=CC2=CN=N1.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > d4c08b0245543696 $$$$ 158311 ROtclserve11150011242D 0 0.00000 0.000001067715 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 158311 > 1593-24-4 > OC(=O)C=CC1=NC2=C(C=CC=C2)N=C1 > 271fc0bc2b18fa0a $$$$ 158312 ROtclserve11150011242D 0 0.00000 0.000001067717 25 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 158312 > 1500-99-8 > OC(=O)CCC1=NC2=C(C=CC=C2)N=C1 > 593ed1885685b06e $$$$ 158313 ROtclserve11150011242D 0 0.00000 0.000001067742 26 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 158313 > NC(=O)CCC1=NC2=C(C=CC=C2)N=C1 > 69a6f868dcc89cd1 $$$$ 158314 ROtclserve11150011242D 0 0.00000 0.000001067767 24 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 158314 > NCCC1=NC2=C(C=CC=C2)N=C1 > 14fc6ca5449768e5 $$$$ 158315 ROtclserve11150011242D 0 0.00000 0.000001067781 44 45 0 0 0 0 0 0 0 0 1 V2000 2.9271 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -0.3500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7588 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 -1.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8126 -0.6590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1514 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1514 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -1.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5743 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 0.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -0.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -2.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -1.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -0.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -0.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -2.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 1.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 3.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 158315 > 54984-82-6 > CCN(CCO)C[CH]1O[CH](OC)[CH]2OC(C)(C)O[CH]12 > 23f57b23a5f2171b $$$$ 158316 ROtclserve11150011242D 0 0.00000 0.000001067806 44 43 0 0 0 0 0 0 0 0 1 V2000 9.7942 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 10 1 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 M END > 158316 > 10524-43-3 > CC[CH](C)NCCNCCN[CH](C)CC > e83927aad1234999 $$$$ 158317 ROtclserve11150011242D 0 0.00000 0.000001067820 25 26 0 0 0 0 0 0 0 0 1 V2000 7.6995 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8273 1.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3062 1.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5716 2.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -1.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -1.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 158317 > 4993-96-8 > CC(=O)N1CCC2=C1C=CC(=C2)N > 002ee47ecae35cee $$$$ 158318 ROtclserve11150011242D 0 0.00000 0.000001067821 64 63 0 0 0 0 0 0 0 0 1 V2000 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 M END > 158318 > 10411-44-6 > CCCCCCC(=O)CCCCCCCCCCCCC(=O)OC > 12fd735149bb47fd $$$$ 158319 ROtclserve11150011242D 0 0.00000 0.000001067836 60 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0105 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6305 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 5 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 M END > 158319 > 24475-69-2 > CCCCCCCCCCCCCCCCS(=O)(=O)CCO > 5ce9cef70448d368 $$$$ 158320 ROtclserve11150011242D 0 0.00000 0.000001067839 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 158320 > 1693-39-6 > OC1=CC=C(NC=O)C=C1 > 64f367b94df6218d $$$$ 158321 ROtclserve11150011242D 0 0.00000 0.000001067840 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 158321 > 41410-40-6 > CC1=CC=C(NC(=N)NC#N)C=C1 > 519bf1ae357cc455 $$$$ 158322 ROtclserve11150011242D 0 0.00000 0.000001067843 30 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 158322 > CCOC(=O)CC(=O)C1=C(SC)C=CC=C1 > d9cbe9df6c2ceb3d $$$$ 158323 ROtclserve11150011242D 0 0.00000 0.000001067845 72 75 0 0 0 0 0 0 0 0 1 V2000 9.1251 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.3384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -1.3384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2591 -1.8384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.3384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4831 -1.8452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4908 -0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -2.8868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5396 -3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.8941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -2.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 0.1616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2591 1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -0.0337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6497 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6712 2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3605 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 0.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3175 1.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9603 3.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 0.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 0.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -1.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -2.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -1.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 -0.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -0.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -3.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -3.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -3.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -2.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -3.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -2.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 1.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -2.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6506 2.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0574 2.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 0.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 1.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 0.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 3.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1756 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 2.1226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 1.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 158323 > C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](OC=O)[C]12C)OC=O > 6c5e79bd1555cc0f $$$$ 158324 ROtclserve11150011242D 0 0.00000 0.000001067851 35 36 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 158324 > NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NCC(O)=O)C=C2 > 2a97de051e6de02f $$$$ 158325 ROtclserve11150011242D 0 0.00000 0.000001067872 33 32 0 0 0 0 0 0 0 0 1 V2000 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > 158325 > 10397-22-5 > CCCCOCC(=O)OCCCC > 5faddb9beaa9d65e $$$$ 158326 ROtclserve11150011242D 0 0.00000 0.000001067885 41 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 158326 > 51122-93-1 > O=C(COC1CCCCC1)OC2CCCCC2 > ee29f26688edec97 $$$$ 158327 ROtclserve11150011242D 0 0.00000 0.000001067910 108107 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 6 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 26 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 30 92 1 0 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 34 97 1 0 0 0 0 34 98 1 0 0 0 0 34 99 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 36102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 M END > 158327 > 37160-56-8 > CCCC[CH](CC)CO[CH](OC[CH](CC)CCCC)[CH](OC[CH](CC)CCCC)OC[CH](CC)CCCC > 8bb1c392db1145fa $$$$ 158328 ROtclserve11150011242D 0 0.00000 0.000001067914 40 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 158328 > 16646-44-9 > C=CCOC(OCC=C)C(OCC=C)OCC=C > 6009788348a4abe3 $$$$ 158329 ROtclserve11150011242D 0 0.00000 0.000001067922 26 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 158329 > 32923-88-9 > CC(C)COCCCN > fd3a2999fc3c8282 $$$$ 158330 ROtclserve11150011242D 0 0.00000 0.000001067940 32 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 158330 > 10347-88-3 > CC(C)(C)[CH](CCC(O)=O)CC(O)=O > 94a8e43a1c4e1164 $$$$ 158331 ROtclserve11150011242D 0 0.00000 0.000001067946 50 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > 158331 > CCCC(CCC)=NCCN=C(CCC)CCC > 141a5ab8a3f8a68d $$$$ 158332 ROtclserve11150011242D 0 0.00000 0.000001067971 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 158332 > 10315-98-7 > CC(C)CN1CCOCC1 > 749566a5f242349a $$$$ 158333 ROtclserve11150011242D 0 0.00000 0.000001067989 29 29 0 0 0 0 0 0 0 0 1 V2000 5.1646 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 0.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 1.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 1.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 1.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 1.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 1.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 1.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -2.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -2.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 M END > 158333 > 4421-10-7 > CC(C)C1(OCCO1)C(C)C > 35e580e08ab1e3a2 $$$$ 158334 ROtclserve11150011242D 0 0.00000 0.000001067991 5 4 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 M END > 158334 > 3982-91-0 > ClP(Cl)(Cl)=S > e47d1133dc72ec92 $$$$ 158335 ROtclserve11150011242D 0 0.00000 0.000001067992 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 158335 > 4066-47-1 > NC1=NC(=C(N)C(=N1)O)N > 3a31c66df5d14f72 $$$$ 158336 ROtclserve11150011242D 0 0.00000 0.000001067994 20 20 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 10 -1 M END > 158336 > 603-03-2 > CC1=CC=C(C(=C1[N+]([O-])=O)O)[N+]([O-])=O > 54cf9f11d79544c0 $$$$ 158337 ROtclserve11150011242D 0 0.00000 0.000001067997 37 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 158337 > 37706-08-4 > CCOC(=O)C(N(CC)CC)C(=O)OCC > 4d5486c274514877 $$$$ 158338 ROtclserve11150011242D 0 0.00000 0.000001068005 35 36 0 0 0 0 0 0 0 0 1 V2000 6.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 158338 > 29949-16-4 > CCCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2 > 48b95e357379077a $$$$ 158339 ROtclserve11150011242D 0 0.00000 0.000001068025 36 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 158339 > 19255-82-4 > CCCCOC(OCCCC)C(C)=O > d5fae077155189f3 $$$$ 158340 ROtclserve11150011242D 0 0.00000 0.000001068036 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 158340 > 60085-61-2 > CCOC(CNC(=O)OCC1=CC=CC=C1)OCC > 2be8c9117ed6f423 $$$$ 158341 ROtclserve11150011242D 0 0.00000 0.000001068044 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 158341 > CCC=CC1=CC(=CC=C1)OC > 0a2c4046cca6b7be $$$$ 158342 ROtclserve11150011242D 0 0.00000 0.000001068063 19 18 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 158342 > 25448-84-4 > C[CH](OC(C)=O)C(=O)C(Cl)(Cl)Cl > 1d76dc97e91bd3fb $$$$ 158343 ROtclserve11150011242D 0 0.00000 0.000001068072 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9230 1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 1.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 5 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 158343 > COC1=CC(=CC=C1)[CH]2CCN(C)C2 > c27ece76f07af541 $$$$ 158344 ROtclserve11150011242D 0 0.00000 0.000001068097 11 10 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.5490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 M CHG 2 4 1 7 -1 M END > 158344 > [O-][N+](=O)C=CC(Cl)(Cl)Cl > fd371ddd46d1aa81 $$$$ 158345 ROtclserve11150011242D 0 0.00000 0.000001068103 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 158345 > CN1CCN(CC1)C2=CC=C(Cl)C=C2 > 27ce6c9a594d66e7 $$$$ 158346 ROtclserve11150011242D 0 0.00000 0.000001068108 55 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 158346 > CCCCCCC(=O)C(CCCC)(C(=O)OCC)C(=O)OCC > 4cb7bf8a9d672c25 $$$$ 158347 ROtclserve11150011242D 0 0.00000 0.000001068126 30 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 158347 > CN(C)C(=S)NC1=CC=C(C)C(=C1)C > 92ebb759b6b4066f $$$$ 158348 ROtclserve11150011242D 0 0.00000 0.000001068130 30 30 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 158348 > 13212-56-1 > CCOC(=O)[CH](C)OC1=C(C=CC=C1)[N+]([O-])=O > 0db7c586df38dcd7 $$$$ 158349 ROtclserve11150011242D 0 0.00000 0.000001068136 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 158349 > 2007-12-7 > ClC(=O)COC1=C2C=CC=CC2=CC=C1 > 29432f03f11b83a4 $$$$ 158350 ROtclserve11150011242D 0 0.00000 0.000001068158 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 158350 > 54419-21-5 > CCCC(=O)C1=CC=C(OC)C(=C1)OC > dd8ea9d843f59dcf $$$$ 158351 ROtclserve11150011242D 0 0.00000 0.000001068178 43 43 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 158351 > 120-95-6 > CCC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)CC > 41763a273d590df9 $$$$ 158352 ROtclserve11150011242D 0 0.00000 0.000001068184 39 40 0 0 0 0 0 0 0 0 1 V2000 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 158352 > COC1=CC=CC(=C1OC)CNC2=CC=C(SC)C=C2 > 4ec73eda48559ed7 $$$$ 158353 ROtclserve11150011242D 0 0.00000 0.000001068209 41 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 158353 > COC1=CC=CC(=C1OC)CNC2=C(C)C=C(C)C=C2 > adb7663e4823fa42 $$$$ 158354 ROtclserve11150011242D 0 0.00000 0.000001068233 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 6 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 158354 > CCN(CC)C1=CC=C(C=C1)C=NC2=CC(=CC=C2)C(F)(F)F > 0397b2258388a832 $$$$ 158355 ROtclserve11150011242D 0 0.00000 0.000001068234 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 158355 > 6610-33-9 > CC1=CC=C(NC(=S)NN)C=C1C > bcfe3eb515867430 $$$$ 158356 ROtclserve11150011242D 0 0.00000 0.000001068237 15 15 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158356 > 79603-03-5 > [O-][N+](=O)C1=C(C=CC(=C1)Br)C#N > fafb15c43fcdad9b $$$$ 158357 ROtclserve11150011242D 0 0.00000 0.000001068239 23 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.2010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 158357 > 80982-62-3 > CCC[CH](OC(C)=O)C(Cl)(Cl)Cl > eeeb1c46daf1b79f $$$$ 158358 ROtclserve11150011242D 0 0.00000 0.000001068243 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 158358 > 59159-83-0 > CCOC1=CC=C(NC(=O)C=O)C=C1 > 989d50124b510235 $$$$ 158359 ROtclserve11150011242D 0 0.00000 0.000001068263 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 20 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 158359 > ClC(=O)C1=C(C=CC=C1)S(=O)(=O)N(CCOC2=CC=CC=C2)C3=CC=CC=C3 > cfcafce6b2cf6334 $$$$ 158360 ROtclserve11150011242D 0 0.00000 0.000001068274 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 158360 > 1193-72-2 > ClC1=CC(=C(Br)C=C1)Cl > 344e7558e9d0fe32 $$$$ 158361 ROtclserve11150011242D 0 0.00000 0.000001068275 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 16 21 1 0 0 0 0 18 20 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 22 30 1 0 0 0 0 M END > 158361 > 28120-50-5 > OC1=C(C=NN=CC2=C(O)C(=CC(=C2)Br)Br)C=C(Br)C=C1Br > eb0a033f444de083 $$$$ 158362 ROtclserve11150011242D 0 0.00000 0.000001068279 25 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 158362 > OC(=O)CSCCC1=CC=CC=C1 > b4a6626eed1250e7 $$$$ 158363 ROtclserve11150011242D 0 0.00000 0.000001068304 34 36 0 0 0 0 0 0 0 0 1 V2000 4.6144 -1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.2706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -1.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 0.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 0.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3425 -0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 -2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7353 -1.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 -2.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 -2.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 -2.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 158363 > 13906-06-4 > O=C1N(C2CCCCC2)C(=S)NC3=C1C=CC=C3 > 4924fd402608991c $$$$ 158364 ROtclserve11150011242D 0 0.00000 0.000001068306 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 1.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 2.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 158364 > 80921-39-7 > O=C(CC(CC(=O)C1=CC=CC=C1)C2=CC=CO2)C3=CC=CC=C3 > c38373e2643eb047 $$$$ 158365 ROtclserve11150011242D 0 0.00000 0.000001068331 34 35 0 0 0 0 0 0 0 0 2 V2000 8.9282 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 20 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 4 1 -1 2 1 15 1 17 -1 M END > 158365 > 35350-31-3 > CC1=CC(=C(SSC2=C(C=C(C)C=C2)[N+]([O-])=O)C=C1)[N+]([O-])=O > 2adfb6e3db1afdcc $$$$ 158366 ROtclserve11150011242D 0 0.00000 0.000001068333 17 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0093 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 5 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 158366 > 18233-34-6 > BrC1=NN=NN1C2=CC=CC=C2 > 5067058921912bf7 $$$$ 158367 ROtclserve11150011242D 0 0.00000 0.000001068334 69 69 0 0 0 0 0 0 0 0 1 V2000 4.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 7.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 8.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 9.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 9.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 2 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 26 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 M END > 158367 > 1590-68-7 > CCCCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(NN)C=C1 > a43b8c0c0916e1ab $$$$ 158368 ROtclserve11150011242D 0 0.00000 0.000001068349 21 21 0 0 0 0 0 0 0 0 1 V2000 3.2321 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 158368 > 403-61-2 > NC1=CC=C(OC(F)(F)[CH](F)Cl)C=C1 > 2230fa289a5cc199 $$$$ 158369 ROtclserve11150011242D 0 0.00000 0.000001068356 13 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 5 7 1 0 0 0 0 5 1 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > 158369 > 51784-10-2 > BrC[CH](Br)CN=C=S > 797ea28e39266fb2 $$$$ 158370 ROtclserve11150011242D 0 0.00000 0.000001068380 35 37 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 158370 > 52025-77-1 > NC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=CC3=CC=C2 > a4cc58b7528abfda $$$$ 158371 ROtclserve11150011242D 0 0.00000 0.000001068389 18 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.2010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > 158371 > 36823-89-9 > ClC(=O)C1=CC=C(OC(Cl)(Cl)Cl)C=C1 > 6c014888d70af811 $$$$ 158372 ROtclserve11150011242D 0 0.00000 0.000001068397 19 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 3 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 158372 > 760-58-7 > CC(C)C=C(C#N)C(O)=O > f452263bd25f4cf2 $$$$ 158373 ROtclserve11150011242D 0 0.00000 0.000001068400 28 29 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.0194 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 4 1 -1 2 1 10 1 12 -1 M END > 158373 > 14552-00-2 > [O-][N+](=O)C1=CC(=C(C=C1)N2CCCC2)[N+]([O-])=O > 40b1dd32e8f39d8e $$$$ 158374 ROtclserve11150011242D 0 0.00000 0.000001068403 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 158374 > 15866-95-2 > SC(=S)NC1=C2C=CC=CC2=CC=C1 > e3358ba5fe81dfc0 $$$$ 158375 ROtclserve11150011242D 0 0.00000 0.000001068407 34 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 4 1 -1 2 1 10 1 12 -1 M END > 158375 > C[CH]1CCCN(C1)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O > fee32776d8cb8c44 $$$$ 158376 ROtclserve11150011242D 0 0.00000 0.000001068421 41 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 6 8 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 158376 > OC1=C(C=CC(=C1)Br)C=NC2=CC=C(C=C2)N3CCCCC3 > 71c0855ee9cead41 $$$$ 158377 ROtclserve11150011242D 0 0.00000 0.000001068439 34 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 4 1 -1 2 1 10 1 12 -1 M END > 158377 > 60212-38-6 > CC1CCN(CC1)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O > 23f5c372b04d7123 $$$$ 158378 ROtclserve11150011242D 0 0.00000 0.000001068447 69 72 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 20 36 1 0 0 0 0 36 37 1 0 0 0 0 23 37 1 0 0 0 0 14 38 1 0 0 0 0 38 39 1 0 0 0 0 17 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 26 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M CHG 8 1 -1 2 1 10 1 12 -1 27 1 30 -1 33 1 35 -1 M END > 158378 > [O-][N+](=O)C1=CC(=C(C=C1)N2CCC(CCCC3CCN(CC3)C4=C(C=C(C=C4)[N+]([O-])=O)[N+]([O-])=O)CC2)[N+]([O-])=O > 88956f8e86573834 $$$$ 158379 ROtclserve11150011242D 0 0.00000 0.000001068468 32 33 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158379 > 78019-77-9 > CC1CCN(CC1)C2=CC=C(C=C2)[N+]([O-])=O > 46213e0de5a00626 $$$$ 158380 ROtclserve11150011242D 0 0.00000 0.000001068471 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 158380 > 25027-59-2 > COC(=O)CCNCC1=CC=CC=C1 > f02b724f8af6755d $$$$ 158381 ROtclserve11150011242D 0 0.00000 0.000001068480 28 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 158381 > 51319-18-7 > O[CH](CNCC=C)C1=CC=CC=C1 > dea53e7229f2160c $$$$ 158382 ROtclserve11150011242D 0 0.00000 0.000001068505 35 37 0 0 0 0 0 0 0 0 1 V2000 7.2680 0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 -0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8879 0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 1.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 0.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -2.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 -2.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3005 -1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 158382 > CC1=CC(=C(C=C1)[CH]2NC(=O)C3=C(N2)C=CC=C3)C > 25eba3a45dc928b7 $$$$ 158383 ROtclserve11150011242D 0 0.00000 0.000001068512 35 37 0 0 0 0 0 0 0 0 1 V2000 7.2680 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 -0.2882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8879 1.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 1.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 1.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 -2.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -3.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -1.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -1.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 158383 > 83800-95-7 > CC1=CC(=C(C)C=C1)[CH]2NC(=O)C3=C(N2)C=CC=C3 > bfbb4a9ec97a0ab1 $$$$ 158384 ROtclserve11150011242D 0 0.00000 0.000001068529 55 58 0 0 0 0 0 0 0 0 1 V2000 7.3942 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -2.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 -3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -2.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 0.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7101 -0.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9140 0.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5772 2.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 3.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 -2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 -0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 158384 > COC1=CC(=CC(=C1OC)OC)C2N(CCN2C3=CC=CC=C3)C4=CC=CC=C4 > f60904bd835aad2a $$$$ 158385 ROtclserve11150011242D 0 0.00000 0.000001068535 41 43 0 0 0 0 0 0 0 0 1 V2000 8.1359 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 1.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 -0.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4438 1.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6740 2.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 2.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 -0.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 -2.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -3.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6046 -2.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 158385 > COC1=C(OC)C(=C(C=C1)[CH]2NC(=O)C3=C(N2)C=CC=C3)OC > 6df0ab45c9f0d5a8 $$$$ 158386 ROtclserve11150011242D 0 0.00000 0.00000117119 70833-72-6 24 29 0 0 0 0 0 0 0 0 3 V2000 4.6578 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 0.9504 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.6904 0.9504 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.2772 1.2723 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.7508 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.2243 0.0000 Cr 0 4 0 0 0 0 0 0 0 0 0 0 5.3183 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 -1.7756 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7428 -0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -1.4066 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.5673 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -1.3807 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.8887 -0.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 -0.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 0.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 1.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 1.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 0.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 0.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 -0.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 2 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 3 0 0 0 0 6 15 1 0 0 0 0 15 16 3 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 2 9 1 0 0 0 0 6 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M CHG 3 12 1 14 1 16 1 M RAD 4 2 2 3 2 4 2 6 2 M END > 158386 > 70833-72-6 > C[C]12=[C]3(N)[C]4(=C5C6=C1[Cr]23456(C#[O+])(C#[O+])C#[O+])C > c7867d181e94d942 $$$$ 158387 ROtclserve11150011242D 0 0.00000 0.00000117120 12083-33-9 20 25 0 0 0 0 0 0 0 0 3 V2000 3.1823 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 -2.6378 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.1933 -0.6379 0.0000 Cr 0 4 0 0 0 0 0 0 0 0 0 0 3.7721 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 0.9133 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.6871 0.9133 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 4.1204 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -2.2688 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2429 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.3835 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 1.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 2.0772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 2.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 1.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 1.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 3 0 0 0 0 5 13 3 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 M CHG 3 2 1 12 1 13 1 M RAD 3 3 2 6 2 7 2 M END > 158387 > 12083-33-9 > C[C]12=[C]3(N)C4=C5C6=C1[Cr]23456(C#[O+])(C#[O+])C#[O+] > 4313b45d8b0d2ab1 $$$$ 158388 ROtclserve11150011242D 0 0.00000 0.000001068547 32 34 0 0 0 0 0 0 0 0 1 V2000 4.6144 2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6260 -0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 0.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 158388 > 83800-93-5 > CC1=CC(=CC=C1)[CH]2NC(=O)C3=C(N2)C=CC=C3 > dc6202e29d77da22 $$$$ 158389 ROtclserve11150011242D 0 0.00000 0.000001068555 36 38 0 0 0 0 0 0 0 0 1 V2000 8.1398 2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6260 -0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 2.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 2.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 2.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3457 0.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 1.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 158389 > CCOC1=C(C=CC=C1)[CH]2NC(=O)C3=C(N2)C=CC=C3 > b1e465131960f5f6 $$$$ 158390 ROtclserve11150011242D 0 0.00000 0.000001068580 35 38 0 0 0 0 0 0 0 0 1 V2000 4.6144 2.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6260 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0162 -2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9242 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9283 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0067 -2.9217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4588 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4652 -0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 158390 > O=C1N[CH](NC2=C1C=CC=C2)C3=CC4=C(C=CC=C4)C=C3 > 08c92422eb499b06 $$$$ 158391 ROtclserve11150011242D 0 0.00000 0.000001068589 29 31 0 0 0 0 0 0 0 0 1 V2000 5.5244 -2.2744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 0.7189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 -0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 3 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 158391 > 83800-94-6 > ClC1=C([CH]2NC(=O)C3=C(N2)C=CC=C3)C(=CC=C1)Cl > 55b35629fc6a8f7d $$$$ 158392 ROtclserve11150011242D 0 0.00000 0.000001068594 58 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 8 29 1 0 0 0 0 29 30 2 0 0 0 0 3 30 1 0 0 0 0 31 32 1 0 0 0 0 30 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 158392 > COC1=C(OC)C(=CC(=C1)C=NNC(=O)NN=CC2=CC(=C(OC)C(=C2)OC)OC)OC > 1113952781b99d06 $$$$ 158393 ROtclserve11150011242D 0 0.00000 0.000001068599 82 90 0 0 0 0 0 0 0 0 1 V2000 6.4193 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 1.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -3.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0478 -3.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9099 -3.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9022 -4.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0324 -5.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 -4.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 -2.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1895 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 -0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -3.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 -3.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5318 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2834 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1932 2.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 1.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0913 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0990 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8310 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8232 3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9534 2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 4.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 4.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3107 5.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 4.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 5.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 4.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 4.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 1.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -2.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 1.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 -4.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4492 -3.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4367 -4.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0276 -5.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6309 -4.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -0.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -4.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -3.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8153 -0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8216 1.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 1.1781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9736 5.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3703 4.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3578 2.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9486 1.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 2.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 4.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 5.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 22 32 1 0 0 0 0 32 33 2 0 0 0 0 7 34 1 0 0 0 0 34 35 2 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 36 46 1 0 0 0 0 46 47 2 0 0 0 0 3 48 1 0 0 0 0 48 49 2 0 0 0 0 4 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 48 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 51 56 1 0 0 0 0 2 57 1 0 0 0 0 5 58 1 0 0 0 0 6 59 1 0 0 0 0 8 60 1 0 0 0 0 9 61 1 0 0 0 0 12 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 24 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 38 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 53 79 1 0 0 0 0 54 80 1 0 0 0 0 55 81 1 0 0 0 0 56 82 1 0 0 0 0 M END > 158393 > OC1=C(C(C2=CC=C(C=C2)C(C3=C(O)C4=C(OC3=O)C=CC=C4)C5=C(O)C6=C(OC5=O)C=CC=C6)C7=C(O)C8=C(OC7=O)C=CC=C8)C(=O)OC9=C1C=CC=C9 > 30ce91ea6da96b29 $$$$ 158394 ROtclserve11150011242D 0 0.00000 0.000001068602 24 26 0 0 0 0 0 0 0 0 1 V2000 7.6279 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -0.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9643 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8598 -2.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8303 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 -0.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 1.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0373 0.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 1 17 1 0 0 0 0 16 18 2 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 158394 > ClC1=CC=C2NC(=NC2=C1)NC3=NC(=O)C(=O)N3 > ffdc1db60a71e71f $$$$ 158395 ROtclserve11150011242D 0 0.00000 0.000001068608 26 28 0 0 0 0 0 0 0 0 2 V2000 8.4939 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4885 -0.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6964 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6099 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1560 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1560 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8303 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 -2.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 1.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4807 -1.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 1 19 1 0 0 0 0 18 20 2 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 2 7 1 13 -1 M END > 158395 > [O-][N+](=O)C1=CC2=C(NC(=N2)NC3=NC(=O)C(=O)N3)C=C1 > c1e286752d4ce301 $$$$ 158396 ROtclserve11150011242D 0 0.00000 0.000001068613 57 56 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 M END > 158396 > 35177-29-8 > CCCCCCCCCCCCCCCC(C)(C)O > c7265dd9af305428 $$$$ 158397 ROtclserve11150011242D 0 0.00000 0.000001068615 38 40 0 0 0 0 0 0 0 0 1 V2000 3.2190 -0.0748 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 2.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 -0.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 -0.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 0.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 1.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 2.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 1.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 -0.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 0.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 158397 > 7283-53-6 > NP(Cl)(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > ea0f33cd0c38ef65 $$$$ 158398 ROtclserve11150011242D 0 0.00000 0.000001068621 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 158398 > 73842-46-3 > CC1=CC=C(CNC2=CC=C(Cl)C=C2)C=C1 > fbed712bf700c051 $$$$ 158399 ROtclserve11150011242D 0 0.00000 0.000001068635 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 11 14 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 158399 > CC1=CC=C(CNC2=CC=C(Br)C=C2)C=C1 > 95bce5334d53b0df $$$$ 158400 ROtclserve11150011242D 0 0.00000 0.000001068649 32 33 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 1 17 2 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M CHG 2 2 1 18 -1 M END > 158400 > 90465-61-5 > CC1=CC=C(CNC2=CC(=CC=C2)[N+]([O-])=O)C=C1 > e35f4387080b25e4 $$$$ 158401 ROtclserve11150011242D 0 0.00000 0.000001068666 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 158401 > COC1=CC=C(NCC2=CC=C(C)C=C2)C=C1 > e9fb23f951747b1d $$$$ 158402 ROtclserve11150011242D 0 0.00000 0.000001068680 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 158402 > 18529-17-4 > CCOC(=O)C=C(C)NC1=CC=C(F)C=C1 > 8f2f3a447b0a906e $$$$ 158403 ROtclserve11150011242D 0 0.00000 0.000001068689 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 1 14 1 M END > 158403 > CC[N+]1=CC=C(C=CC2=C(Cl)C=CC=C2Cl)C=C1 > 1fafd098b88b4fcb $$$$ 158404 ROtclserve11150011242D 0 0.00000 0.000001068701 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 158404 > 33863-77-3 > CC1=CC=C(CNC2=CC=C(C)C=C2)C=C1 > bcc9e4064eba03ca $$$$ 158405 ROtclserve11150011242D 0 0.00000 0.000001068714 42 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 9 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 17 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 158405 > CCCCCOC1=CC=C(C=C1)C(=O)CC(=O)OCC > 48abbb203731532b $$$$ 158406 ROtclserve11150011242D 0 0.00000 0.000001068726 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 158406 > CCN(N=NC1=CC=C(C)C=C1)N=NC2=CC=C(C)C=C2 > 26c8ecf329b20d83 $$$$ 158407 ROtclserve11150011242D 0 0.00000 0.000001068731 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 3.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 4.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 3.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 3.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 2.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 158407 > 16105-49-0 > CCOC1=NN(C(=O)C1)C2=CC=CC=C2 > b2529d152a968cbb $$$$ 158408 ROtclserve11150011242D 0 0.00000 0.000001068740 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 158408 > FS(=O)(=O)C1=CC=C(C=C1)N=C=S > 5d2830482a305118 $$$$ 158409 ROtclserve11150011242D 0 0.00000 0.000001068750 27 28 0 0 0 0 0 0 0 0 1 V2000 7.5870 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6276 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.3724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -2.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 -2.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 1.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 158409 > 90559-43-6 > CNS(=O)(=O)C1=CC2=C(C=C1)N(C)C(=S)N2 > ca59697840498e24 $$$$ 158410 ROtclserve11150011242D 0 0.00000 0.000001068765 28 29 0 0 0 0 0 0 0 0 1 V2000 8.5655 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -0.7855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6934 1.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1722 2.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 2.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 2.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 1.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 0.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 0.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 158410 > CCN1C(=NC2=C1C=CC(=C2)C(N)=O)C > 79652c222174b00f $$$$ 158411 ROtclserve11150011242D 0 0.00000 0.000001068774 40 41 0 0 0 0 0 0 0 0 2 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 2 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 4 2 1 8 1 11 -1 28 -1 M END > 158411 > 35350-37-9 > COC(=O)C1=CC(=C(SSC2=C(C=C(C=C2)C(=O)OC)[N+]([O-])=O)C=C1)[N+]([O-])=O > 703f4ee672649940 $$$$ 158412 ROtclserve11150011242D 0 0.00000 0.000001068781 30 31 0 0 0 0 0 0 0 0 1 V2000 7.5870 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 1.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6276 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 0.3724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 2.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 2.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 -0.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 -1.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 -0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 158412 > 90872-00-7 > CNS(=O)(=O)C1=CC2=C(C=C1)N(C)C(=N2)SC > 2e0838727a60bb54 $$$$ 158413 ROtclserve11150011242D 0 0.00000 0.000001068796 41 44 0 0 0 0 0 0 0 0 1 V2000 8.9282 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -1.2741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 -1.7775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9617 -0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 -2.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 158413 > 31242-01-0 > FS(=O)(=O)C1=CC2=C(Cl)C=C(N=C2C=C1)C3=CC(=CC=C3)SC4=CC=CC=C4 > 0d4268e39d49e1f5 $$$$ 158414 ROtclserve11150011242D 0 0.00000 0.000001068817 72 73 0 0 0 0 0 0 0 0 2 V2000 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 2 0 0 0 0 17 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M CHG 1 5 1 M END > 158414 > CCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2 > eb59d794566f6675 $$$$ 158415 ROtclserve11150011242D 0 0.00000 0.000001068828 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 158415 > 6375-17-3 > CC(=O)NC1=C(O)C=CC(=C1)C > 68b507bd2781760a $$$$ 158416 ROtclserve11150011242D 0 0.00000 0.000001068830 35 36 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M CHG 1 5 1 M END > 158416 > COC1=CC(=C(OC)C=C1)C(=O)C[N+]2=CC=CC=C2 > 9affd0defa8d66d2 $$$$ 158417 ROtclserve11150011242D 0 0.00000 0.000001068855 76 77 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8765 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 10 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 4 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 M END > 158417 > CCCCCCCCCCCCCCCCOC1=C(CNC2=C(Cl)C=CC(=C2)Cl)C=CC=C1 > f40a069774dd4c37 $$$$ 158418 ROtclserve11150011242D 0 0.00000 0.000001068868 33 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -1.2741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -1.7775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 -0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 -2.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158418 > 31241-75-5 > CC1=CC(=CC=C1)C2=CC(=C3C=C(C=CC3=N2)S(F)(=O)=O)Cl > 61516c9a7c04598f $$$$ 158419 ROtclserve11150011242D 0 0.00000 0.000001068879 33 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -1.2741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -1.7775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 -0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 -2.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158419 > 31241-73-3 > CC1=CC=C(C=C1)C2=CC(=C3C=C(C=CC3=N2)S(F)(=O)=O)Cl > 2cd1aa4e424fad38 $$$$ 158420 ROtclserve11150011242D 0 0.00000 0.000001068884 33 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 3 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 2 7 1 12 -1 M END > 158420 > [O-][N+](=O)C1=CC=C(NC(=O)CC(=O)C2=C(F)C=CC=C2)C=C1 > eb5c9606d5795548 $$$$ 158421 ROtclserve11150011242D 0 0.00000 0.000001068893 82 84 0 0 0 0 0 0 0 0 1 V2000 13.2583 -8.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -6.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -4.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0183 -5.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9244 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9244 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0183 -7.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7885 -7.2741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.6525 -7.7775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17.2918 -6.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2851 -8.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 8.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0111 -4.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4601 -5.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0111 -7.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 11 29 1 0 0 0 0 29 30 2 0 0 0 0 14 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 2 0 0 0 0 4 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 3 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 2 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 13 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 38 82 1 0 0 0 0 M END > 158421 > CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C2=CC(=C3C=C(C=CC3=N2)S(F)(=O)=O)Cl)S(F)(=O)=O > 8b57eb0231c70c44 $$$$ 158422 ROtclserve11150011242D 0 0.00000 0.000001068896 18 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 158422 > 444-31-5 > CC1=C(C=CC=C1)S(F)(=O)=O > 202c3f281a31475f $$$$ 158423 ROtclserve11150011242D 0 0.00000 0.000001068901 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 158423 > 26684-56-0 > C1CC(CCO1)C2=CC=NC=C2 > f9b934ceb65e356f $$$$ 158424 ROtclserve11150011242D 0 0.00000 0.000001068908 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 14 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 158424 > COC(=O)CC(=O)C1=CC=C(OC(C)C)C=C1 > e43336969363aeb2 $$$$ 158425 ROtclserve11150011242D 0 0.00000 0.000001068916 81 80 0 0 0 0 0 0 0 0 1 V2000 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 M END > 158425 > 35185-60-5 > CCCCCCCCCCCCCCCCCCCCCC(O)(CC)CC > dbf13c2420812cb4 $$$$ 158426 ROtclserve11150011242D 0 0.00000 0.000001068921 71 70 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 M END > 158426 > 929-77-1 > CCCCCCCCCCCCCCCCCCCCCC(=O)OC > 819a47c37a18e3fc $$$$ 158427 ROtclserve11150011242D 0 0.00000 0.000001068928 42 43 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 158427 > 22334-99-2 > CO[CH]([CH](OC)N1CCOCC1)N2CCOCC2 > f12eb403a5a53d24 $$$$ 158428 ROtclserve11150011242D 0 0.00000 0.000001068935 46 45 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END > 158428 > 92862-23-2 > CCCCCCCCCCC(=O)CCCC > dd5b7f9fdad6c2d4 $$$$ 158429 ROtclserve11150011242D 0 0.00000 0.000001068954 34 33 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 158429 > 2216-87-7 > CCCCCCCCC(=O)CC > ec65101c7cc6d4b8 $$$$ 158430 ROtclserve11150011242D 0 0.00000 0.000001068958 40 39 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 158430 > 30692-16-1 > CCCCCCCCC(=O)CCCC > fa67b1986a9bccc6 $$$$ 158431 ROtclserve11150011242D 0 0.00000 0.000001068966 40 39 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 158431 > 1534-26-5 > CCCCCCCCCCC(=O)CC > b0e6add6b5751b43 $$$$ 158432 ROtclserve11150011242D 0 0.00000 0.000001068971 39 38 0 0 0 0 0 0 0 0 1 V2000 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > 158432 > 10203-32-4 > CCCCCCCC[CH](O)CCC > 8c2da2a6c74fa6e0 $$$$ 158433 ROtclserve11150011242D 0 0.00000 0.000001068972 66 65 0 0 0 0 0 0 0 0 1 V2000 19.3205 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0105 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6305 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 M END > 158433 > 3381-26-8 > CCCCCCCCCCC(O)CCCCCCCCCC > 2421cfa9b0f2dbb6 $$$$ 158434 ROtclserve11150011242D 0 0.00000 0.000001068974 36 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 158434 > 23708-56-7 > CCCCCC(O)CCCCC > 1f6f958a3b20a8e6 $$$$ 158435 ROtclserve11150011242D 0 0.00000 0.000001068975 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 158435 > 4973-29-9 > C=CC1=CC=C(OC2=CC=CC=C2)C=C1 > ebdf1d4159175854 $$$$ 158436 ROtclserve11150011242D 0 0.00000 0.000001068978 39 38 0 0 0 0 0 0 0 0 1 V2000 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > 158436 > 19313-61-2 > CCCCCCCCCCSCC > 304130c91cac5125 $$$$ 158437 ROtclserve11150011242D 0 0.00000 0.000001068979 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 158437 > NS(=O)(=O)C1=CC=C(N[CH]2OC[CH](O)[CH](O)[CH]2O)C=C1 > 8123b8a27d89b8fe $$$$ 158438 ROtclserve11150011242D 0 0.00000 0.000001069004 69 68 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3626 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7426 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 M END > 158438 > 35599-82-7 > CCCCCCCCCCCSCCCCCCCCCCC > cc3e8a776e817c2a $$$$ 158439 ROtclserve11150011242D 0 0.00000 0.000001069010 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 8 13 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158439 > COC1=C(Br)C=C(C=CC(=O)C2=CC=CC=C2)C=C1 > 816173934778f333 $$$$ 158440 ROtclserve11150011242D 0 0.00000 0.000001069014 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 158440 > COC1=C(OC)C=C(CCNC(=O)C=CC(O)=O)C=C1 > c5bf90e87fd1fb2d $$$$ 158441 ROtclserve11150011242D 0 0.00000 0.000001069027 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 158441 > 17280-49-8 > OC(=O)C=CC(=O)NC1=CC=C(I)C=C1 > 3590f7d2d5dc93f6 $$$$ 158442 ROtclserve11150011242D 0 0.00000 0.000001069029 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 158442 > 4377-41-7 > ClCC1=NC2=C(C=CC=C2)C=C1 > 997f16976cd2213e $$$$ 158443 ROtclserve11150011242D 0 0.00000 0.000001069034 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 158443 > 118-62-7 > OC1=C(C=CC=C1)C(=O)NCC=C > d219471814d8c947 $$$$ 158444 ROtclserve11150011242D 0 0.00000 0.000001069051 45 46 0 0 0 0 0 0 0 0 1 V2000 4.5000 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1340 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.9331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -3.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -4.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 3.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 4.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 3.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 3.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 3.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 158444 > COC1=CC=C(C=C1)C(=O)[C](C)(CN(C)C)C2=CC=CC=C2 > 7ed78969487f955a $$$$ 158445 ROtclserve11150011242D 0 0.00000 0.000001069053 29 31 0 0 0 0 0 0 0 0 1 V2000 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 158445 > 55577-25-8 > CC1=CC=C(C=C1)C2=CC3=CC=CC=C3N2 > d2364faa9fe5e0f2 $$$$ 158446 ROtclserve11150011242D 0 0.00000 0.000001069054 72 77 0 0 0 0 0 0 0 0 1 V2000 9.9429 5.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8031 5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7131 5.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5791 5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5952 3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4611 3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3632 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3551 5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4451 5.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4451 6.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5791 7.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7131 6.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7951 3.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6971 3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9271 3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9233 2.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0515 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3117 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3079 -1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 -2.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 -3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -5.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -5.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -5.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -6.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -7.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -6.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7010 2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4537 2.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9013 3.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8885 5.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9821 6.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5791 7.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1762 6.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7173 4.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3161 3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1331 1.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5343 2.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8455 2.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4443 1.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2613 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 1.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5725 0.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3895 -1.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7907 -0.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 -0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 -2.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9189 -1.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -1.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 -2.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -4.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 -3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -5.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -2.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -6.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -7.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -6.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 25 35 1 0 0 0 0 35 36 2 0 0 0 0 30 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 28 39 1 0 0 0 0 14 40 2 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 158446 > 58726-68-4 > O=C1N(CCCCCCCCCCN2C(=O)C3=C4C(=CC=C3)C=CC=C4C2=O)C(=O)C5=CC=CC6=CC=CC1=C56 > 345c0a8916b52c43 $$$$ 158447 ROtclserve11150011242D 0 0.00000 0.000001069063 67 67 0 0 0 0 0 0 0 0 1 V2000 10.6603 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 M END > 158447 > 36588-29-1 > CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1 > c4e9b746872d2c29 $$$$ 158448 ROtclserve11150011242D 0 0.00000 0.000001069067 30 31 0 0 0 0 0 0 0 0 2 V2000 8.0622 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6592 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 158448 > [O-][N+](=O)C1=CC=C(C=C1)C=NC2=CC=CC(=C2)C(F)(F)F > 2836e6b8d25d4ace $$$$ 158449 ROtclserve11150011242D 0 0.00000 0.000001069069 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 158449 > 17583-40-3 > CNC1=C(C=CC=C1)C#N > c63841bfbb13eaaa $$$$ 158450 ROtclserve11150011242D 0 0.00000 0.000001069070 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 158450 > 53867-81-5 > BrC(Br)C1=NC2=C(C=CC=C2)C=C1 > 0a9f7aa09b9bbe0a $$$$ 158451 ROtclserve11150011242D 0 0.00000 0.000001069072 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 158451 > 5006-62-2 > CCOC(=O)[CH]1CCCNC1 > 8bd6848db192f436 $$$$ 158452 ROtclserve11150011242D 0 0.00000 0.000001069096 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 3 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 158452 > 35736-15-3 > C[CH](OC1=C2C=CC=CC2=CC=C1)C#N > 217478b053b1bebb $$$$ 158453 ROtclserve11150011242D 0 0.00000 0.000001069098 13 12 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.3660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.3660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > 158453 > NC(=O)[CH](O)C(Br)(Br)Br > accc3d9530b68250 $$$$ 158454 ROtclserve11150011242D 0 0.00000 0.000001069100 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 4.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 2.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 158454 > CCOC1=C(O)C=CC(=C1)C=NC2=CC(=CC=C2)C(F)(F)F > 51f3a9e037c84243 $$$$ 158455 ROtclserve11150011242D 0 0.00000 0.000001069108 25 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 158455 > FC1=CC=C(C=C1)C=NC2=CC=CC(=C2)Cl > 1ca9824305f12d44 $$$$ 158456 ROtclserve11150011242D 0 0.00000 0.000001069110 19 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158456 > 13471-69-7 > CC1=CC=C(C=C1[N+]([O-])=O)N=C=O > b87d988bdb2042e6 $$$$ 158457 ROtclserve11150011242D 0 0.00000 0.000001069114 19 19 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 158457 > 13471-68-6 > CC1=CC=C(C=C1N=C=O)[N+]([O-])=O > d366819d44f92b09 $$$$ 158458 ROtclserve11150011242D 0 0.00000 0.000001069116 34 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 158458 > 18437-78-0 > FC1=CC=C(C=C1)P(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3 > 9ee8137f27010a8d $$$$ 158459 ROtclserve11150011242D 0 0.00000 0.000001069118 58 60 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 2 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 158459 > 1104-21-8 > CN(C)C1=CC=C(C=C1)P(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C > a0f77b263fb5af57 $$$$ 158460 ROtclserve11150011242D 0 0.00000 0.00000117193 999-99-9 44 46 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.0037 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 1.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 2.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 0.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 3.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 3.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4963 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9963 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8610 0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 2.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 2.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 2.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -0.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 3.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 3.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 2.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -0.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 4.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3322 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > 158460 > 999-99-9 > CP(CC1=CC=C(C=C1)[N+]([O-])=O)(C2=CC=CC=C2)C3=CC=CC=C3 > 3eb242935379f664 $$$$ 158461 ROtclserve11150011242D 0 0.00000 0.00000117194 1017-88-5 32 33 0 0 0 0 0 0 0 0 1 V2000 2.9511 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 1.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 1.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 0.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -0.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 158461 > 1017-88-5 > CP(C)(C1=CC=CC=C1)C2=CC=CC=C2 > 3f42cf5f3ba880f1 $$$$ 158462 ROtclserve11150011242D 0 0.00000 0.00000117195 14580-95-1 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6810 -0.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 -0.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4308 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 158462 > 14580-95-1 > OCCCP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 617cf0798613ed10 $$$$ 158463 ROtclserve11150011242D 0 0.00000 0.00000117196 999-99-9 25 25 0 0 0 0 0 0 0 0 2 V2000 2.9511 1.0955 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.5388 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 1.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 2.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 2.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 2.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 1.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 0.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 1.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -1.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -1.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M RAD 1 1 2 M END > 158463 > 999-99-9 > C[P](C)(C)(=S)C1=CC=CC=C1 > b750f7d5b39dae95 $$$$ 158464 ROtclserve11150011242D 0 0.00000 0.00000117197 32597-92-5 49 52 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 -2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -1.1453 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -1.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9302 -2.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 158464 > 32597-92-5 > ClC1=CC=CC(=C1)CP(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 4df493195693dd2a $$$$ 158465 ROtclserve11150011242D 0 0.00000 0.00000117198 18606-51-4 39 41 0 0 0 0 0 0 0 0 1 V2000 5.1086 0.7414 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -2.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -3.2586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 3.2586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 0.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 -0.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 0.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 2.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 2.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -2.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -2.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 1.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 1.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 158465 > 18606-51-4 > CP(C1=CC=C(F)C=C1)(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3 > ed45b7f2113a0280 $$$$ 158466 ROtclserve11150011242D 0 0.00000 0.00000117199 5903-83-3 41 43 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2610 -2.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 3 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 2 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 158466 > 5903-83-3 > C#CC[AsH](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > d50197a73e4beb06 $$$$ 158467 ROtclserve11150011242D 0 0.00000 0.00000117200 999-99-9 92 98 0 0 0 0 0 0 0 0 1 V2000 8.4568 1.2179 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0160 2.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3556 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7136 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0136 1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5776 2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1846 1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4253 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9216 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4568 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5727 2.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1368 3.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0834 0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3241 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 2.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1784 3.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4568 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1344 3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1532 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 3.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -0.7821 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3228 -2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -3.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -1.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -2.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -3.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 0.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 1.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 0.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2853 1.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1414 1.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9113 -0.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 0.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 3.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9937 -0.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 2.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8650 4.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5974 1.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3674 -1.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 4.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 0.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 0.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -2.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4811 4.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7104 -0.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 3.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 -1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0128 -2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8598 -2.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6328 -1.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 -3.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -3.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2108 -3.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 0.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 0.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 0.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -3.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 -3.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 2.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -4.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 2.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 17 25 2 0 0 0 0 19 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 38 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 2 0 0 0 0 42 47 2 0 0 0 0 44 48 2 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 23 28 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 M END > 158467 > 999-99-9 > CC1=CC(=C(CP(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1C)CP(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7 > 1084fb17e1011bf4 $$$$ 158468 ROtclserve11150011242D 0 0.00000 0.00000117201 18480-27-8 51 53 0 0 0 0 0 0 0 0 1 V2000 4.1701 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 0.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7371 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6281 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -0.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 0.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 1.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -0.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 2.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 3.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -0.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1102 -0.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 2.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9096 -0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1805 0.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 158468 > 18480-27-8 > CCOC(=O)C(C)P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 2e68df6ce8f3d8c7 $$$$ 158469 ROtclserve11150011242D 0 0.00000 0.000001069121 48 51 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2010 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8302 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 -1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 -2.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 -2.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 -0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 5 6 2 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 2 1 29 -1 M END > 158469 > 31706-27-1 > [O-][N+](=O)C1=C(C=CC=C1)N=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 054ada1795e33f73 $$$$ 158470 ROtclserve11150011242D 0 0.00000 0.000001069123 49 52 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 5 6 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 158470 > 35843-75-5 > CC1=CC(=CC=C1)N=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > aa82195016ec2639 $$$$ 158471 ROtclserve11150011242D 0 0.00000 0.000001069127 49 52 0 0 0 0 0 0 0 0 1 V2000 3.2869 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3191 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3191 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -1.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0091 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4391 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0091 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 8 9 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 158471 > 35843-74-4 > CC1=C(C=CC=C1)N=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 3ae6a8193bd5ab2e $$$$ 158472 ROtclserve11150011242D 0 0.00000 0.000001069128 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 158472 > 13443-37-3 > CC1=CC(=C(C=C1)C(CC(O)=O)CC(O)=O)O > 77c3b5f78c677a18 $$$$ 158473 ROtclserve11150011242D 0 0.00000 0.000001069151 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 158473 > 7650-83-1 > CCCP(CCC)C1=CC=CC=C1 > be6148b2d96e5f54 $$$$ 158474 ROtclserve11150011242D 0 0.00000 0.000001069172 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 158474 > 672-66-2 > CP(C)C1=CC=CC=C1 > 07a429a999d20d14 $$$$ 158475 ROtclserve11150011242D 0 0.00000 0.000001069173 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 158475 > 1605-53-4 > CCP(CC)C1=CC=CC=C1 > 29d82ad35fe72119 $$$$ 158476 ROtclserve11150011242D 0 0.00000 0.000001069185 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 158476 > 1486-28-8 > CP(C1=CC=CC=C1)C2=CC=CC=C2 > 66e300e24e6a521b $$$$ 158477 ROtclserve11150011242D 0 0.00000 0.000001069186 29 30 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 1 14 1 M END > 158477 > 26467-93-6 > C[N+]1=CC=C(C=CC2=CC=C(Cl)C(=C2)Cl)C=C1 > 3a062bdd5e627f80 $$$$ 158478 ROtclserve11150011242D 0 0.00000 0.000001069188 29 31 0 0 0 0 0 0 0 0 1 V2000 4.6260 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3005 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 2.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 2.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 2.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 158478 > 18600-54-9 > CC1=CC=C(C=C1)C2=NC3=C(C=CC=C3)C(=O)O2 > 0452d80bbe1713e4 $$$$ 158480 ROtclserve11150011242D 0 0.00000 0.000001069189 13 12 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > 158480 > 16182-04-0 > CCOC(=O)N=C=S > 5e32405662f06eee $$$$ 158481 ROtclserve11150011242D 0 0.00000 0.000001069199 45 46 0 0 0 0 0 0 0 0 1 V2000 6.2727 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -0.3500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5328 -0.6590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5328 -1.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4790 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0626 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8716 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8716 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -1.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2946 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 1.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 3.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 -0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 -2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 -2.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3732 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2360 -1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2360 -1.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3732 -0.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 -0.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -2.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 -2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -0.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 0.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -0.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 158481 > 54946-41-7 > CO[CH]1O[CH](CN(CCO)CCO)[CH]2OC(C)(C)O[CH]12 > 65d0099f949b3067 $$$$ 158482 ROtclserve11150011242D 0 0.00000 0.000001069224 58 62 0 0 0 0 0 0 0 0 1 V2000 5.1315 0.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 1.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 1.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 0.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0388 -0.1785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0388 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -0.6785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9851 -1.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 0.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5687 -2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0687 -1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5687 -0.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0687 -1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5687 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0687 -1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5687 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -1.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.6785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5000 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 3.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 4.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 3.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 2.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5262 0.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 0.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8504 -1.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8787 -0.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 -2.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8787 -2.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6887 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8787 -0.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 -0.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 -1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 1.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 3.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 4.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 4.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 2.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 158482 > O=C(N[CH]1O[CH]2[CH](OC(=O)C3=CC=CC=C3)[CH](COC(=O)C4=CC=CC=C4)OC2=N1)C5=CC=CC=C5 > 65f432444ce74762 $$$$ 158483 ROtclserve11150011242D 0 0.00000 0.000001069245 29 31 0 0 0 0 0 0 0 0 1 V2000 6.0080 1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 0.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 -0.3039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0298 -1.3039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0836 -1.6086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 -0.8039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0836 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6719 0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 -1.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 1.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5479 1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -0.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -1.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -1.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -0.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 -0.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 2.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 12 17 1 0 0 0 0 2 17 1 0 0 0 0 12 18 2 0 0 0 0 3 14 1 0 0 0 0 15 19 2 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 158483 > OC[CH]1O[CH]2[CH](OC(=O)C3=CC(=O)NC(=O)N23)[CH]1O > 6ec0671600348cca $$$$ 158484 ROtclserve11150011242D 0 0.00000 0.000001069270 52 55 0 0 0 0 0 0 0 0 1 V2000 4.8511 -0.8965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0421 -0.3087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0911 -0.6177 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3511 0.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7634 1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 2.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 1.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5048 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -1.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -3.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -4.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 1.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 5.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 4.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 1.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 3.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4625 3.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1214 1.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1692 0.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5581 0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 32 1 0 0 0 0 32 33 2 0 0 0 0 30 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 29 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 158484 > F[CH]1[CH](OC(=O)C2=CC=CC=C2)[CH](COC(=O)C3=CC=CC=C3)O[CH]1N4C=CC(=O)NC4=O > 9161812593069f94 $$$$ 158485 ROtclserve11150011242D 0 0.00000 0.000001069296 22 23 0 0 0 0 0 0 0 0 1 V2000 4.7788 1.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.7027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0388 0.3936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0388 -0.6064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0878 -0.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -0.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 0.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -0.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 1.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 1.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 -0.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -0.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8787 0.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 158485 > 27963-97-9 > OC[CH]1O[CH]2NC(=N)O[CH]2[CH]1O > c5375c0209a060a6 $$$$ 158486 ROtclserve11150011242D 0 0.00000 0.000001069321 32 34 0 0 0 0 0 0 0 0 1 V2000 2.9945 1.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.1431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2460 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 0.8067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0550 1.8012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7981 2.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 2.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6701 2.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 0.3067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -2.6933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -1.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8378 -0.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4214 -1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8378 -2.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 0.7668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 0.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 2.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 3.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 2.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 0.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -2.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0414 -1.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0304 -3.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158486 > OC[CH]1O[CH](NC2=C3N=CNC3=NC=N2)[CH](O)[CH]1O > 15e7deb0d55aea28 $$$$ 158487 ROtclserve11150011242D 0 0.00000 0.000001069346 49 52 0 0 0 0 0 0 0 0 1 V2000 2.9945 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -3.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -3.2747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2460 -2.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -2.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0550 -3.9328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7981 -4.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -4.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6701 -5.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -2.4383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -0.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 1.3169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8378 0.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5621 2.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1512 2.9350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8439 3.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 4.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 2.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1000 1.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9080 1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9118 3.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8378 -1.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4214 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -3.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -2.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -2.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 -2.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 -3.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -4.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 -5.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -4.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -5.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -2.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 0.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5861 0.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5390 3.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 4.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 3.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 5.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0058 3.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6529 1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4749 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 3.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0414 -0.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 12 27 1 0 0 0 0 27 28 2 0 0 0 0 18 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 158487 > OC[CH]1O[CH](NC2=C3N=CN([CH]4O[CH](CO)[CH](O)[CH]4O)C3=NC=N2)[CH](O)[CH]1O > 7ee85e7471e63ad6 $$$$ 158488 ROtclserve11150011242D 0 0.00000 0.000001069357 50 53 0 0 0 0 0 0 0 0 1 V2000 10.0596 1.4355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0101 1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6994 0.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6500 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3943 0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3702 2.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7024 3.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1091 1.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7489 0.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3888 -0.7762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 -1.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 -2.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 -2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 -3.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -2.0809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -1.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 -0.5809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.5809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 -1.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0649 -0.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -1.4173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4013 -1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -0.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -2.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8739 -2.0754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6171 -2.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -3.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3888 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9724 -1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5994 0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2027 1.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3579 -0.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1379 -0.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9836 0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9172 2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7528 2.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 3.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 2.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -3.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 -1.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -0.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -1.4628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -0.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -2.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -1.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 -3.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 -3.2617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5924 -1.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 12 28 1 0 0 0 0 28 29 2 0 0 0 0 10 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 158488 > OC[CH]1O[CH](NC2=NC3=C(N=CN3[C]4(CO)C[C](O)(CO)O4)C(=N2)O)[CH](O)[CH]1O > 3681a77aa3bb0fd8 $$$$ 158489 ROtclserve11150011242D 0 0.00000 0.000001069382 47 49 0 0 0 0 0 0 0 0 1 V2000 5.1701 3.4790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1701 3.4790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8611 2.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4791 2.5280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 2.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 4.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.0598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 -2.8962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4497 -2.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.5598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1133 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7011 -3.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 -3.7622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6406 -3.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8975 -4.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -4.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 3.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 3.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 1.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 2.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 4.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 4.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 4.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 4.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -0.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 0.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 -2.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 -2.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 -2.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 -2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 -2.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 -3.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -3.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -4.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 -4.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -4.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 17 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 158489 > OC[CH]1O[CH](NC2=NC(=O)N(C=C2)[CH]3O[CH](CO)[CH](O)[CH]3O)[CH](O)[CH]1O > 5e8edfdf77312ae7 $$$$ 158490 ROtclserve11150011242D 0 0.00000 0.000001069397 70 75 0 0 0 0 0 0 0 0 1 V2000 7.4479 3.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 1.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 1.1745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0388 0.1745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9851 -0.1303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2957 -1.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9421 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5849 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 -2.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2277 -3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2062 -4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8741 -3.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5634 -2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 0.6745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5687 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0687 1.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0687 1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0687 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5687 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0687 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5687 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -0.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5400 0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -0.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5976 -0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3104 -2.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8136 -4.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3988 -4.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4807 -3.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9775 -1.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8504 1.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4610 0.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1513 0.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4487 3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 4.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8787 4.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6887 3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8787 1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 4.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 3.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 1.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 44 70 1 0 0 0 0 M END > 158490 > O=C(OC[CH]1O[CH]2[CH](OC(=NC(=O)C3=CC=CC=C3)N2C(=O)C4=CC=CC=C4)[CH]1OC(=O)C5=CC=CC=C5)C6=CC=CC=C6 > c2607c6593c6047a $$$$ 158491 ROtclserve11150011242D 0 0.00000 0.00000117223 999-99-9 53 58 0 0 0 0 0 0 0 0 1 V2000 3.8075 1.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 -2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 -1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 -1.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8765 2.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1428 1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -0.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -2.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2531 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5621 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 1.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 -1.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 0.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 0.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 -0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 0.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -2.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -2.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -2.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -2.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 0.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 2.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9817 3.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 3.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6260 -0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0337 -0.4148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6680 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9725 -3.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -3.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 -2.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 2 0 0 0 0 21 26 2 0 0 0 0 25 27 1 0 0 0 0 7 9 1 0 0 0 0 12 13 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 19 24 1 0 0 0 0 22 26 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 158491 > 999-99-9 > COC(=O)C12C(O)C34CC1N5CC(=CC)C2CC5C3N(C)C6=C4C=CC=C6 > 87107cfe86aad417 $$$$ 158492 ROtclserve11150011242D 0 0.00000 0.000001069407 33 35 0 0 0 0 0 0 0 0 2 V2000 7.4852 0.9308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8955 0.0189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1549 -0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -0.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4911 0.8225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8191 1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9819 1.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8744 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1871 -1.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -0.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.3993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 1.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 0.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 1.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4880 -0.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 0.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 -1.2617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -2.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -1.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 1 14 1 M END > 158492 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC3=[N+](C=CN3)C2=O > 3e4e116bd4790803 $$$$ 158493 ROtclserve11150011242D 0 0.00000 0.000001069432 33 34 0 0 0 0 0 0 0 0 1 V2000 8.0622 4.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 4.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 158493 > 70318-53-5 > COC1=C(O)C=CC(=C1)C=NC2=CC=CC(=C2)C(F)(F)F > 41f19199b09774a0 $$$$ 158494 ROtclserve11150011242D 0 0.00000 0.000001069440 27 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 158494 > 16323-15-2 > ClC1=CC=C(OC(=O)NC2=CC=CC=C2)C=C1 > 79efbe4f0cf4d528 $$$$ 158495 ROtclserve11150011242D 0 0.00000 0.000001069442 35 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 158495 > 32022-55-2 > CN(C)CCCNC(=O)NC1=CC=CC=C1 > 8b996e6d9d9b9eee $$$$ 158496 ROtclserve11150011242D 0 0.00000 0.000001069466 21 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -0.6169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 1.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 2.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -2.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 158496 > 3882-46-0 > O=C1C2=C(C=CC=C2)C3=NC=CC=C13 > c0536fffd30334d7 $$$$ 158497 ROtclserve11150011242D 0 0.00000 0.000001069467 35 36 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 158497 > COC1=CC=CC(=C1OC)CNC2=C(Cl)C(=CC=C2)Cl > 142bd35c78607cd0 $$$$ 158498 ROtclserve11150011242D 0 0.00000 0.00000117230 999-99-9 37 38 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.1297 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 2.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 3.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 3.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 3.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3703 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8703 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8610 0.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 0.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 0.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 2.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 2.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 1.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 1.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 2.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 3.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 4.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 4.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 158498 > 999-99-9 > CP(C)(CC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2 > fd2f5498b30c9cb5 $$$$ 158499 ROtclserve11150011242D 0 0.00000 0.000001069482 46 45 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END > 158499 > 6064-38-6 > CCCCCCCCC(=O)CCCCCC > 5c632d91e14cbe0c $$$$ 158500 ROtclserve11150011242D 0 0.00000 0.000001069496 40 39 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 158500 > 26215-90-7 > CCCCCCCCCC(=O)CCC > 664e49cf2c9b7dcc $$$$ 158501 ROtclserve11150011242D 0 0.00000 0.000001069501 43 42 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 158501 > 26496-20-8 > CCCCCCCCCCC(=O)CCC > b4fb1fe3f7d5c418 $$$$ 158502 ROtclserve11150011242D 0 0.00000 0.000001069507 42 41 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 M END > 158502 > 58783-82-7 > CCCCCCCC[CH](O)CCCC > bdc13eca798fb987 $$$$ 158503 ROtclserve11150011242D 0 0.00000 0.000001069508 43 42 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 158503 > 6836-42-6 > CCCCCCCCC(=O)CCCCC > b4d4d0d1964beffb $$$$ 158504 ROtclserve11150011242D 0 0.00000 0.000001069513 36 35 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 158504 > 6929-08-4 > CCCCCCCC[CH](O)CC > 452d84b1929ddee9 $$$$ 158505 ROtclserve11150011242D 0 0.00000 0.000001069514 36 35 0 0 0 0 0 0 0 0 1 V2000 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 158505 > 4272-06-4 > CCCCCCC[CH](O)CCC > e2392cbab12e54f5 $$$$ 158506 ROtclserve11150011242D 0 0.00000 0.000001069515 46 45 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END > 158506 > 925-51-9 > CCCCCCCCCCCC(=O)CCC > c5469c8dff030ed3 $$$$ 158507 ROtclserve11150011242D 0 0.00000 0.000001069524 42 41 0 0 0 0 0 0 0 0 1 V2000 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 M END > 158507 > 26215-92-9 > CCCCCCCCC[CH](O)CCC > 056789ce451795d7 $$$$ 158508 ROtclserve11150011242D 0 0.00000 0.000001069526 42 41 0 0 0 0 0 0 0 0 1 V2000 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 M END > 158508 > 5770-03-6 > CCCCCCC[CH](O)CCCCC > ba2b9b59c29340aa $$$$ 158509 ROtclserve11150011242D 0 0.00000 0.000001069527 34 33 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 158509 > 14476-37-0 > CCCCCCCC(=O)CCC > 25067323d01a30cc $$$$ 158510 ROtclserve11150011242D 0 0.00000 0.000001069531 52 51 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 M END > 158510 > 53685-77-1 > CCCCCCCCCCCCCC(=O)CCC > 2ca29e569d9bb9d6 $$$$ 158511 ROtclserve11150011242D 0 0.00000 0.000001069537 49 48 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > 158511 > 18787-64-9 > CCCCCCCCCCCCCC(=O)CC > d83967de950a9dd0 $$$$ 158512 ROtclserve11150011242D 0 0.00000 0.000001069542 36 35 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 158512 > 37493-70-2 > CCCCCC[CH](O)CCCC > fcf6ecb65e5679db $$$$ 158513 ROtclserve11150011242D 0 0.00000 0.000001069543 34 33 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 158513 > 33083-83-9 > CCCCCCC(=O)CCCC > 398110858ae2bc38 $$$$ 158514 ROtclserve11150011242D 0 0.00000 0.000001069549 40 39 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 158514 > 22026-12-6 > CCCCCCCC(=O)CCCCC > 2e0ab33df28cec07 $$$$ 158515 ROtclserve11150011242D 0 0.00000 0.000001069557 43 42 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 158515 > 31857-89-3 > CCCCCCCCCC(=O)CCCC > cfa78a94a371e6f3 $$$$ 158516 ROtclserve11150011242D 0 0.00000 0.000001069566 43 42 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 158516 > 629-23-2 > CCCCCCCCCCCC(=O)CC > 35c6977e478cc53b $$$$ 158517 ROtclserve11150011242D 0 0.00000 0.000001069572 45 44 0 0 0 0 0 0 0 0 1 V2000 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 M END > 158517 > 21078-83-1 > CCCCCCCCC[CH](O)CCCC > 5c6aef8224bc4e64 $$$$ 158518 ROtclserve11150011242D 0 0.00000 0.000001069574 45 44 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 M END > 158518 > 6836-39-1 > CCCCCCCC[CH](O)CCCCC > 64e7370d7f065cdd $$$$ 158519 ROtclserve11150011242D 0 0.00000 0.000001069575 37 36 0 0 0 0 0 0 0 0 1 V2000 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > 158519 > 6137-26-4 > CCCCCCCCC(=O)CCC > 75f9cdad7a240952 $$$$ 158520 ROtclserve11150011242D 0 0.00000 0.000001069582 39 38 0 0 0 0 0 0 0 0 1 V2000 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > 158520 > 10203-33-5 > CCCCCCC[CH](O)CCCC > dd546f9619d33b7f $$$$ 158521 ROtclserve11150011242D 0 0.00000 0.000001069583 48 47 0 0 0 0 0 0 0 0 1 V2000 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 M END > 158521 > 6836-40-4 > CCCCCCCCC[CH](O)CCCCC > 17d4978334055abc $$$$ 158522 ROtclserve11150011242D 0 0.00000 0.000001069584 37 36 0 0 0 0 0 0 0 0 1 V2000 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > 158522 > 1534-27-6 > CCCCCCCCCC(=O)CC > ccc16eb10bc9f2a1 $$$$ 158523 ROtclserve11150011242D 0 0.00000 0.000001069589 39 38 0 0 0 0 0 0 0 0 1 V2000 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > 158523 > 10203-30-2 > CCCCCCCCC[CH](O)CC > 4480c7a84a4ef2b0 $$$$ 158524 ROtclserve11150011242D 0 0.00000 0.000001069592 37 36 0 0 0 0 0 0 0 0 1 V2000 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > 158524 > 19780-10-0 > CCCCCCCC(=O)CCCC > 2f28a4ad260de643 $$$$ 158525 ROtclserve11150011242D 0 0.00000 0.000001069600 49 48 0 0 0 0 0 0 0 0 1 V2000 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > 158525 > 45206-91-5 > CCCCCCCCCC(=O)CCCCCC > 7ca35f2576a0688c $$$$ 158526 ROtclserve11150011242D 0 0.00000 0.000001069612 46 45 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END > 158526 > 1001-45-2 > CCCCCCCCCC(=O)CCCCC > beff2b700a24cd07 $$$$ 158527 ROtclserve11150011242D 0 0.00000 0.000001069621 52 51 0 0 0 0 0 0 0 0 1 V2000 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 M END > 158527 > 22026-13-7 > CCCCCCCCCCCC(=O)CCCCC > 9d090508e706273e $$$$ 158528 ROtclserve11150011242D 0 0.00000 0.000001069631 52 51 0 0 0 0 0 0 0 0 1 V2000 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 M END > 158528 > 6064-42-2 > CCCCCCCCCCC(=O)CCCCCC > 4ca7c6c347a73440 $$$$ 158529 ROtclserve11150011242D 0 0.00000 0.000001069649 52 51 0 0 0 0 0 0 0 0 1 V2000 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 M END > 158529 > 14476-38-1 > CCCCCCCCCC(=O)CCCCCCC > d2ab7b082724642f $$$$ 158530 ROtclserve11150011242D 0 0.00000 0.000001069662 51 50 0 0 0 0 0 0 0 0 1 V2000 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 M END > 158530 > 591-72-0 > CCCCCCCCC[CH](O)CCCCCC > c76166c9e66a4517 $$$$ 158531 ROtclserve11150011242D 0 0.00000 0.000001069664 49 48 0 0 0 0 0 0 0 0 1 V2000 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > 158531 > 41903-81-5 > CCCCCCCCCCCC(=O)CCCC > 506496465b15ea8b $$$$ 158532 ROtclserve11150011242D 0 0.00000 0.000001069673 49 48 0 0 0 0 0 0 0 0 1 V2000 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > 158532 > 57661-23-1 > CCCCCCCCCCC(=O)CCCCC > 1e990d9bb29c1eb1 $$$$ 158533 ROtclserve11150011242D 0 0.00000 0.000001069681 54 53 0 0 0 0 0 0 0 0 1 V2000 15.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 M END > 158533 > CCCCCCCCCCC[CH](O)CCCCC > 2676d9f29e21bca4 $$$$ 158534 ROtclserve11150011242D 0 0.00000 0.000001069685 60 59 0 0 0 0 0 0 0 0 1 V2000 17.5885 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 M END > 158534 > 16840-84-9 > CCCCCCCCCC(O)CCCCCCCCC > fa242faad234df7f $$$$ 158535 ROtclserve11150011242D 0 0.00000 0.000001069688 48 47 0 0 0 0 0 0 0 0 1 V2000 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 M END > 158535 > 1653-35-6 > CCCCCCCC(O)CCCCCCC > aeb665faf5be9e3d $$$$ 158536 ROtclserve11150011242D 0 0.00000 0.000001069689 42 41 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 M END > 158536 > 927-45-7 > CCCCCCC(O)CCCCCC > 4d0f9f36be2dfed3 $$$$ 158537 ROtclserve11150011242D 0 0.00000 0.000001069690 50 50 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 1 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 20 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 158537 > CC(C)COC(=O)CN(CC(=O)OCC(C)C)C1=CC=CC=C1 > 164ddde2d861c233 $$$$ 158538 ROtclserve11150011242D 0 0.00000 0.000001069691 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 158538 > 36034-62-5 > CC1=CC(=CC(=C1)C)NCCC#N > c76b90f267e3f95c $$$$ 158539 ROtclserve11150011242D 0 0.00000 0.000001069700 18 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 158539 > 21709-90-0 > CCC(=O)NCC(O)=O > 2fca0e0908e63e7f $$$$ 158540 ROtclserve11150011242D 0 0.00000 0.000001069725 56 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 1 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 21 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > 158540 > CC(C)CCOC(=O)CN(CC(=O)OCCC(C)C)C1=CC=CC=C1 > 9be60f7bc47ad8d9 $$$$ 158541 ROtclserve11150011242D 0 0.00000 0.000001069744 47 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 0.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1377 0.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3456 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3287 1.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3069 2.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8069 1.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 2.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 -2.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2522 -2.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9921 -3.5903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 -3.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -2.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 0.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -1.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 0.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8951 -0.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7392 -0.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4745 -1.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9521 -0.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7145 3.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -2.1387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -2.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 1.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 1.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 18 21 2 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 25 27 2 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 28 30 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 24 41 1 0 0 0 0 31 42 1 0 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 33 45 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 M END > 158541 > COC(=O)CC(C=CC1=C(O)ON=C1C)=C2C(=NOC2=O)C.C3=CC=NC=C3 > bd7a3fa43628e0de $$$$ 158542 ROtclserve11150011242D 0 0.00000 0.000001069745 79 80 0 0 0 0 0 0 0 0 1 V2000 12.3923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 1 33 2 0 0 0 0 2 34 2 0 0 0 0 2 35 2 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > 158542 > CCCCCCCCCCCCCCCCOC1=C(CNC2=CC(=CC=C2)S(F)(=O)=O)C=CC=C1 > 3da40e68b67a0705 $$$$ 158543 ROtclserve11150011242D 0 0.00000 0.000001069769 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 4 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 158543 > BrC(=CNC1=CC=CC=C1)C=NC2=CC=CC=C2 > e246fcce9cacdf1b $$$$ 158544 ROtclserve11150011242D 0 0.00000 0.000001069772 29 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 158544 > 27835-00-3 > CCOC(=O)CC(=O)C1=CC=C(C)C=C1 > 87cb21e65d0ebc81 $$$$ 158545 ROtclserve11150011242D 0 0.00000 0.000001069797 79 80 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0105 1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6305 2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 10 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 2 0 0 0 0 4 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 32 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 158545 > CCCCCCCCCCCCCCCCOC1=C(CNC2=C(Cl)C=CC(=C2)C(F)(F)F)C=CC=C1 > 3cab07745ebb3f27 $$$$ 158546 ROtclserve11150011242D 0 0.00000 0.000001069811 35 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 158546 > 13924-28-2 > C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CC=CC=C3 > e9b4f7c30e5a5bd2 $$$$ 158547 ROtclserve11150011242D 0 0.00000 0.000001069812 18 17 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 158547 > 6232-90-2 > OC(=O)C=CC(=O)OCCBr > 87f20ce30ce1848a $$$$ 158548 ROtclserve11150011242D 0 0.00000 0.000001069826 47 49 0 0 0 0 0 0 0 0 1 V2000 8.9282 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -2.2741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 -2.7775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9617 -1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 -3.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 8 18 2 0 0 0 0 8 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 158548 > 31242-12-3 > CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=CC(=C3C=C(C=CC3=N2)S(F)(=O)=O)Cl > eac2cadb617e5c10 $$$$ 158549 ROtclserve11150011242D 0 0.00000 0.000001069837 32 35 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 0.8191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1719 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 2.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -0.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -2.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 0.7051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7180 2.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 3.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 2.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -0.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -1.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 19 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 158549 > 7554-97-4 > NC1=C(C=CC=C1)N2N=C3C=CC4=C(C=CC=C4)C3=N2 > 3e7a50779767e9d9 $$$$ 158550 ROtclserve11150011242D 0 0.00000 0.000001069839 36 38 0 0 0 0 0 0 0 0 1 V2000 8.0622 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -1.7741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4564 -2.2775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 -0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0890 -2.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 158550 > COC(=O)C1=CC=C(C=C1)C2=CC(=C3C=C(C=CC3=N2)S(F)(=O)=O)Cl > d5b3ed7b0c24375e $$$$ 158551 ROtclserve11150011242D 0 0.00000 0.000001069849 33 34 0 0 0 0 0 0 0 0 1 V2000 2.2142 2.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 1.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 1.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0944 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2610 -1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -1.8657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -0.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 3.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 2.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 2.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 2.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -2.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 -3.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 0.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 0.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 -0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1062 -0.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 -2.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 -1.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -1.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 158551 > 40106-13-6 > CCOC(=O)C1=C(N)SC2=C1CCCCC2 > 44fbd4e0497a0b8e $$$$ 158552 ROtclserve11150011242D 0 0.00000 0.000001069863 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 158552 > N[CH]([CH](O)C1=CC2=C(OCO2)C=C1)C(O)=O > 97e0f960d980b6a4 $$$$ 158553 ROtclserve11150011242D 0 0.00000 0.000001069888 33 36 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -3.2846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 3.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 3.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 21 2 0 0 0 0 3 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 158553 > ClC1=CC=CC(=C1)C2=C3C=CC=CC3=C4C=CC=CC4=N2 > 2d2d7bf7d2194459 $$$$ 158554 ROtclserve11150011242D 0 0.00000 0.000001069890 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 158554 > 1679-51-2 > OC[CH]1CCC=CC1 > 3294d7eb5560a1c1 $$$$ 158555 ROtclserve11150011242D 0 0.00000 0.000001069904 42 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -1.7029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -2.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4435 -2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3586 -2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4670 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6602 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7451 -0.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -1.7020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -0.7314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 3.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 2.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 -2.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -2.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0664 -2.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3763 -3.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8588 -2.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0344 -0.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7274 0.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2450 -0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 0.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 0.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -0.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2927 -0.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -1.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 9 21 2 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 158555 > 24237-54-5 > CCOC(=O)C1=C(N)SC2=C1CCN(CC3=CC=CC=C3)C2 > 44f082de2fc70e89 $$$$ 158556 ROtclserve11150011242D 0 0.00000 0.000001069916 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3164 2.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 1.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 -2.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 -1.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 -1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8429 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -2.0759 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7313 2.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 3.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 1.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -2.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 -3.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5482 -1.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9898 -2.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4615 -2.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -0.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -1.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.7450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -2.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 158556 > 5919-29-9 > CCOC(=O)C1=C(NC(C)=O)SC2=C1CCCC2 > 23a5c531191f41dc $$$$ 158557 ROtclserve11150011242D 0 0.00000 0.000001069924 25 25 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 6 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 4 1 -1 2 1 8 1 11 -1 M END > 158557 > 5877-60-1 > CC1=C(C(=C(Br)C(=C1C)[N+]([O-])=O)C)[N+]([O-])=O > ee59ab45abd7c9ef $$$$ 158558 ROtclserve11150011242D 0 0.00000 0.000001069929 31 32 0 0 0 0 0 0 0 0 2 V2000 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 158558 > 20876-37-3 > CC1=C(OCC2=CC=CC=C2)C=CC=C1[N+]([O-])=O > 055110e2c59cd8bb $$$$ 158559 ROtclserve11150011242D 0 0.00000 0.000001069940 21 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 158559 > 27160-23-2 > COC(=O)C(NC=O)C(=O)OC > 604ee70bd9be8705 $$$$ 158560 ROtclserve11150011242D 0 0.00000 0.000001069965 35 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 9 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 158560 > 37447-35-1 > COC(=O)C(NC(=O)OCC1=CC=CC=C1)C(=O)OC > ff7ff02483c8a3af $$$$ 158561 ROtclserve11150011242D 0 0.00000 0.000001069989 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 158561 > CC1=CC(=CC(=C1)C)NC(=O)C2=C(N)C=CC=C2 > 4b89915af27cd585 $$$$ 158562 ROtclserve11150011242D 0 0.00000 0.000001069991 34 35 0 0 0 0 0 0 0 0 1 V2000 7.9245 0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 3.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0490 4.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 2.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 158562 > 49850-32-0 > CCOC(=O)CCCC1=CNC2=C1C=CC=C2 > 205f4cdf0425d1b5 $$$$ 158563 ROtclserve11150011242D 0 0.00000 0.000001070005 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 158563 > 4362-48-5 > C1CCC(CC1)C2OCCO2 > 04c84c5dc283bf68 $$$$ 158564 ROtclserve11150011242D 0 0.00000 0.000001070008 20 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 158564 > 20788-42-5 > ClC1=C(OCC=C)C=CC=C1 > ada6b48d2e8b92c7 $$$$ 158565 ROtclserve11150011242D 0 0.00000 0.000001070020 20 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -1.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 158565 > 145-94-8 > OC1=C2CCCC2=C(Cl)C=C1 > 6c5e693f766258fd $$$$ 158566 ROtclserve11150011242D 0 0.00000 0.000001070021 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 158566 > 60965-26-6 > COC1=CC(=C(C=C1)C(=O)CBr)OC > f22dc7470457a1cb $$$$ 158567 ROtclserve11150011242D 0 0.00000 0.000001070039 29 31 0 0 0 0 0 0 0 0 1 V2000 5.4746 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 1.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 0.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -2.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -2.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 13 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 158567 > 1143-20-0 > OC(=O)C1C2=C(CC3=C1C=CC=C3)C=CC=C2 > b7b0a46a49e63d5f $$$$ 158568 ROtclserve11150011242D 0 0.00000 0.000001070049 29 29 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 158568 > 3967-57-5 > CCOC(=O)CCC1=CC(=C(O)C=C1)O > 04d00adbf58fc444 $$$$ 158569 ROtclserve11150011242D 0 0.00000 0.000001070057 28 28 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 158569 > 75415-02-0 > CN(C)C=CC(=O)C1=C(C=CC=C1)[N+]([O-])=O > 79a55f926ed6803c $$$$ 158570 ROtclserve11150011242D 0 0.00000 0.000001070059 16 16 0 0 0 0 0 0 0 0 1 V2000 3.0878 0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.9139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 158570 > 41812-62-8 > NC(=N)NC1=NC(=O)CS1 > 85337afd522bdfc4 $$$$ 158571 ROtclserve11150011242D 0 0.00000 0.000001070060 62 62 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 M END > 158571 > 24305-58-6 > CCCCCCCCCCCCCCCCC1=C(O)C=C(O)C=C1 > 42dc5cd123be72c1 $$$$ 158572 ROtclserve11150011242D 0 0.00000 0.000001070068 18 18 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158572 > 58755-70-7 > COC1=CC=C(I)C(=C1)[N+]([O-])=O > d6767566bcd4950b $$$$ 158573 ROtclserve11150011242D 0 0.00000 0.000001070070 13 12 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > 158573 > 61295-92-9 > COC(=O)C(=NO)C#N > 93eb3f128f5a9402 $$$$ 158574 ROtclserve11150011242D 0 0.00000 0.000001070072 22 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 158574 > 13741-90-7 > NC1=CC2=C(N)N=C(N)N=C2C=C1 > 324b97d88102ae41 $$$$ 158575 ROtclserve11150011242D 0 0.00000 0.000001070073 28 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 158575 > CCOC(=O)NC(C(=O)OC)C(=O)OC > ee301729539f735c $$$$ 158576 ROtclserve11150011242D 0 0.00000 0.00000117308 15318-09-9 84 89 0 0 0 0 0 0 0 0 3 V2000 4.4879 0.3768 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 1.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 1.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 -2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 2.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 2.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 0.0000 0.0000 B 0 4 0 0 0 0 0 0 0 0 0 0 11.9757 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9757 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9757 0.0000 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 11.1097 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8418 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8418 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1097 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4757 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4757 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4757 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4757 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1097 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8418 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8418 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1097 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4757 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4757 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4757 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4757 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9757 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 0.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -0.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -0.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 0.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 2.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 2.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 0.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -2.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -2.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 1.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 3.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 3.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 -3.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5728 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3787 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3787 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5728 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1657 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1657 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7857 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7857 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5728 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3787 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3787 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5728 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7857 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7857 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5957 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3557 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 30 38 1 0 0 0 0 31 39 2 0 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 34 42 2 0 0 0 0 36 43 2 0 0 0 0 38 44 2 0 0 0 0 40 45 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 35 42 1 0 0 0 0 37 43 1 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 M CHG 1 25 -1 M RAD 2 21 2 25 2 M END > 158576 > 15318-09-9 > CP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.C4=CC=C(C=C4)[B](C5=CC=CC=C5)(C6=CC=CC=C6)[C-]7=CC=CC=C7 > bbe99d3a436399ad $$$$ 158577 ROtclserve11150011242D 0 0.00000 0.000001070085 42 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 15 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 158577 > 5144-51-4 > CCCCOC(=O)C[CH](C(=O)OCCCC)S(O)(=O)=O > 9ee6cff5e9e2e2b9 $$$$ 158578 ROtclserve11150011242D 0 0.00000 0.000001070092 63 62 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 M END > 158578 > 7173-60-6 > CCCCCCCCCCCCCCCCNCCCN > 7c820494c8d97dfe $$$$ 158579 ROtclserve11150011242D 0 0.00000 0.000001070096 30 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 10 13 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 158579 > 7320-45-8 > CCOC(=O)C[CH](C(=O)OCC)S(O)(=O)=O > beba550c475a347b $$$$ 158580 ROtclserve11150011242D 0 0.00000 0.000001070106 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158580 > 92573-45-0 > CN(C)C1=CC=C(C=C1)C=NC2=CC=CC(=C2)Cl > d15ea27efbe7afdd $$$$ 158581 ROtclserve11150011242D 0 0.00000 0.000001070107 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 158581 > NC(=N)NN=CC1=CC2=C(CCC2)C=C1 > e632844baea54db5 $$$$ 158582 ROtclserve11150011242D 0 0.00000 0.000001070115 30 32 0 0 0 0 0 0 0 0 1 V2000 7.6279 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -0.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9643 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8598 -2.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8303 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 -0.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 1.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0373 0.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 1 18 1 0 0 0 0 17 19 2 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 158582 > CC1=CC2=C(C=C1C)N=C(NC3=NC(=O)C(=O)N3)N2 > 793e66f87a74db56 $$$$ 158583 ROtclserve11150011242D 0 0.00000 0.000001070118 34 36 0 0 0 0 0 0 0 0 1 V2000 6.3092 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -0.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5711 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 1.2670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 1.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7365 1.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 -0.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7365 -1.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 -0.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -1.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -0.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 -1.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -0.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 -1.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -1.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 6 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 158583 > CCN1C(=S)SC(=CC2=CC3=C(CCC3)C=C2)C1=O > 678573d0b3f030c2 $$$$ 158584 ROtclserve11150011242D 0 0.00000 0.000001070129 42 44 0 0 0 0 0 0 0 0 2 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3385 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9221 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3385 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0875 -1.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8759 -1.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3830 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3830 0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8759 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0875 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 16 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 23 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M CHG 4 18 1 20 -1 21 1 25 -1 M END > 158584 > [O-][N+](=O)C1=CC(=C(NC(=O)NN=CC2=CC3=C(CCC3)C=C2)C=C1)[N+]([O-])=O > b2eb7e7e8add0d91 $$$$ 158585 ROtclserve11150011242D 0 0.00000 0.000001070134 37 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0099 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0099 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 158585 > OC1=CC=CC(=C1)C(=O)NN=CC2=CC3=C(CCC3)C=C2 > b74e514a36bdaaac $$$$ 158586 ROtclserve11150011242D 0 0.00000 0.000001070143 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 3 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 158586 > CN(C)C1=CC=C(C=C1)C=NN2C(=CC(=C(C#N)C2=O)C)C > b939b3ae20ca7fc5 $$$$ 158587 ROtclserve11150011242D 0 0.00000 0.000001070149 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 -3.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 -2.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -1.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 -0.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 -0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 3 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 158587 > CC1=CC(=C(C#N)C(=O)N1N=CC2=CC3=C(CCC3)C=C2)C > f2a949e7e76345c6 $$$$ 158588 ROtclserve11150011242D 0 0.00000 0.000001070152 42 46 0 0 0 0 0 0 0 0 1 V2000 7.9643 -0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8779 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9824 -1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7049 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7564 0.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9938 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -3.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 -3.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 -3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6869 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6004 -0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 -1.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9607 -2.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2713 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 3.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -1.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 -3.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7199 -4.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1998 -3.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3692 -1.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6221 0.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1020 0.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 158588 > N1C2=CC=CC=C2N=C1N=C3N=C(C4=CC=CC=C4)C(=N3)C5=CC=CC=C5 > 939cd0413d20e537 $$$$ 158589 ROtclserve11150011242D 0 0.00000 0.000001070157 56 60 0 0 0 0 0 0 0 0 1 V2000 6.2011 1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7992 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4775 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0611 2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4775 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5312 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5312 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7992 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 1.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 0.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -2.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -3.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 5.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 2.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0148 3.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2264 3.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5219 1.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5219 2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2264 0.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0148 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2623 1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -0.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -3.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -5.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -4.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -5.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -3.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -3.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 158589 > O=C(NN=CC1=CC2=C(CCC2)C=C1)C3=C(C=CC=C3)N=CC4=CC5=C(CCC5)C=C4 > 424c9afe0cc753c2 $$$$ 158590 ROtclserve11150011242D 0 0.00000 0.000001070173 66 68 0 0 0 0 0 0 0 0 1 V2000 12.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 2 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 13 29 2 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 34 35 2 0 0 0 0 3 35 1 0 0 0 0 36 37 1 0 0 0 0 35 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 158590 > COC1=CC(=CC(=C1OC)OC)C=NNC(=O)C2=C(C=CC=C2)N=CC3=CC(=C(OC)C(=C3)OC)OC > 2bacd405fa27471e $$$$ 158591 ROtclserve11150011242D 0 0.00000 0.000001070174 54 59 0 0 0 0 0 0 0 0 1 V2000 6.3923 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9870 -2.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1662 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 -0.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0642 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9418 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8039 2.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9264 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 2.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2721 2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 3.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 3.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 0.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -0.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5223 -2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3543 -1.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -3.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -3.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -3.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 -0.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -2.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -0.4173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 -0.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9466 3.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3432 2.5633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3307 0.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9216 0.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 6 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 2 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 16 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 158591 > OC1=C(C(C2=CC3=C(CCC3)C=C2)C4=C(O)C5=C(OC4=O)C=CC=C5)C(=O)OC6=C1C=CC=C6 > 27c6ef62c6ef51c8 $$$$ 158592 ROtclserve11150011242D 0 0.00000 0.000001070182 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 158592 > 10169-55-8 > CC(=O)C1=CC=C(SC2=CC=CC=C2)C=C1 > dfdb70d2de65d9e4 $$$$ 158593 ROtclserve11150011242D 0 0.00000 0.000001070187 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 158593 > 62507-86-2 > CC1=CC=C(OC2=CC=CC(=C2)C(O)=O)C=C1 > 46d7c4248e663448 $$$$ 158594 ROtclserve11150011242D 0 0.00000 0.00000117326 999-99-9 35 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5670 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > 158594 > 999-99-9 > CCCCCCNC(C)(C)P(O)=O > a1394c5caaa274af $$$$ 158595 ROtclserve11150011242D 0 0.00000 0.000001070192 40 42 0 0 0 0 0 0 0 0 2 V2000 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 8 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 1 9 1 M END > 158595 > O=C(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)S(=O)(=O)C3=CC=CC=C3 > 91c550d4b21f3d4a $$$$ 158596 ROtclserve11150011242D 0 0.00000 0.000001070197 19 20 0 0 0 0 0 0 0 0 1 V2000 4.6260 -0.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 158596 > 22820-08-2 > S=C1NCC2=C(N1)C=CC=C2 > 8d65fdf701a076ea $$$$ 158597 ROtclserve11150011242D 0 0.00000 0.000001070198 27 26 0 0 0 0 0 0 0 0 1 V2000 4.0981 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 158597 > 91983-78-7 > CC(=O)CC(C)(C)NC(=S)NN > b23904621567b003 $$$$ 158598 ROtclserve11150011242D 0 0.00000 0.000001070221 58 57 0 0 0 0 0 0 0 0 1 V2000 10.2942 2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 6.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 4.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9842 2.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8193 4.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8193 3.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6742 6.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 4 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 22 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 158598 > CCCCCCCCCCCCNC(=O)C[C](O)(CC(O)=O)C(O)=O > 990d45268585ef74 $$$$ 158599 ROtclserve11150011242D 0 0.00000 0.000001070236 20 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 158599 > 32900-00-8 > CCCNC(=S)NC > 59843427f6bbdde6 $$$$ 158600 ROtclserve11150011242D 0 0.00000 0.000001070249 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -3.0241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5904 -3.5275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 -2.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2229 -3.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -0.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 1 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 158600 > CC1=CC=C(OC2=CC=C(C=C2)C3=CC(=C4C=C(C=CC4=N3)S(F)(=O)=O)O)C=C1 > c393c3ba02693304 $$$$ 158601 ROtclserve11150011242D 0 0.00000 0.000001070256 68 68 0 0 0 0 0 0 0 0 1 V2000 17.5885 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0515 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1855 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > 158601 > CCCCCCCCCCCCCCCCOC1=C(C=CC=C1)C=CC(O)=O > b27d80609d887904 $$$$ 158602 ROtclserve11150011242D 0 0.00000 0.000001070263 19 19 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 158602 > 24835-08-3 > NCC1=C(C=CC=C1)[N+]([O-])=O > 06a71dde932d2797 $$$$ 158603 ROtclserve11150011242D 0 0.00000 0.000001070268 83 84 0 0 0 0 0 0 0 0 1 V2000 2.8660 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -8.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -9.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 2 0 0 0 0 9 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 M END > 158603 > CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)N > 435d58072074343c $$$$ 158604 ROtclserve11150011242D 0 0.00000 0.00000117336 2654-51-5 33 33 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5319 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5319 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 158604 > 2654-51-5 > COS([O-])(=O)=O.CC1=CC(=C2C=CC=CC2=[N+]1C)Cl > 8c4e7b5145e9286b $$$$ 158605 ROtclserve11150011242D 0 0.00000 0.000001070289 43 45 0 0 0 0 0 0 0 0 1 V2000 4.6144 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 0.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 -1.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5846 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8525 -2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -1.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 2.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 3.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 2.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 0.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2624 -0.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2725 -3.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1203 -2.8514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8966 -2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 -3.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4503 -2.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 158605 > CN1C(C=C(C)C2=C1C=CC=C2)=NNS(=O)(=O)C3=CC=C(C)C=C3 > 72564051205e6a43 $$$$ 158606 ROtclserve11150011242D 0 0.00000 0.000001070300 34 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 158606 > OC1=CC(=C2C=CC=CC2=N1)C3CCCCC3 > b6e72193627917dd $$$$ 158607 ROtclserve11150011242D 0 0.00000 0.000001070301 17 16 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 158607 > 1616-88-2 > COCCOC(N)=O > 5f67a41a9a916584 $$$$ 158608 ROtclserve11150011242D 0 0.00000 0.000001070323 40 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > 158608 > 40778-30-1 > CCCCCCC[CH](C(C)=O)C(=O)OCC > 971b046d4e707003 $$$$ 158609 ROtclserve11150011242D 0 0.00000 0.000001070326 54 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 158609 > CCCCCCCCN(C(=S)NC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > 54fa76992b305949 $$$$ 158610 ROtclserve11150011242D 0 0.00000 0.000001070330 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158610 > 33672-81-0 > COC1=CC=C(C=C1)C(=O)N(C)C2=CC=CC=C2 > 9ab045b80a9e3af2 $$$$ 158611 ROtclserve11150011242D 0 0.00000 0.000001070333 30 31 0 0 0 0 0 0 0 0 1 V2000 9.3191 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.1824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 -0.3776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5117 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 158611 > CCOC(=O)CC1=CC2=C(C=C1)N(C)C(=S)S2 > fe1cf6f7683e3672 $$$$ 158612 ROtclserve11150011242D 0 0.00000 0.000001070358 26 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 158612 > COC1=CC=C(C=C1)N(C)C(C)=S > df6dcb87a4ef6e88 $$$$ 158613 ROtclserve11150011242D 0 0.00000 0.000001070363 47 47 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 158613 > COC(=O)CC(=O)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C > 4e601fc914d5dea9 $$$$ 158614 ROtclserve11150011242D 0 0.00000 0.000001070382 19 20 0 0 0 0 0 0 0 0 1 V2000 5.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4387 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 158614 > C=NNC1=NC2=CC=CC=C2S1 > e6a21b0f37167979 $$$$ 158615 ROtclserve11150011242D 0 0.00000 0.000001070384 65 65 0 0 0 0 0 0 0 0 1 V2000 2.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 M END > 158615 > 20743-99-1 > CCCCCCCCCCCCCCCCOC1=CC=C(OC)C=C1 > 06b93ed4cbd3a23d $$$$ 158616 ROtclserve11150011242D 0 0.00000 0.000001070386 35 37 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 3 12 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 1 12 1 M END > 158616 > 2584-35-2 > CSC1=CC(=C2C=CC=CC2=[N+]1C)C3=CC=CC=C3 > c95893bedefa3d30 $$$$ 158617 ROtclserve11150011242D 0 0.00000 0.000001070387 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0790 4.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 3.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 3.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 -2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 2.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 4.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 4.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 4.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 3.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 3.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 3.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -4.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 158617 > CC[CH]1C(=NN(C1=O)C2=CC=C(C=C2)S(O)(=O)=O)C > 5de2935c47112d50 $$$$ 158618 ROtclserve11150011242D 0 0.00000 0.000001070411 25 27 0 0 0 0 0 0 0 0 1 V2000 6.2619 -1.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 1.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 158618 > 41631-62-3 > O=C1SC2=CC=CC=C2N1C3=CC=CC=C3 > c09b90938275667f $$$$ 158619 ROtclserve11150011242D 0 0.00000 0.000001070413 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 158619 > 13207-50-6 > CNC(=S)NNC1=CC=CC=C1 > bb314b3a91631876 $$$$ 158620 ROtclserve11150011242D 0 0.00000 0.000001070414 75 76 0 0 0 0 0 0 0 0 1 V2000 2.0000 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 17 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 28 31 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 27 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > 158620 > CCCCCCCCCCCCCCCCOC1=CC(=CC=C1)OCC2=CC=CC=C2 > 319bce370fcccff1 $$$$ 158621 ROtclserve11150011242D 0 0.00000 0.000001070423 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 158621 > 15513-16-3 > C1CCC(CC1)NC2=CC=CC=N2 > a194699d08b14627 $$$$ 158622 ROtclserve11150011242D 0 0.00000 0.000001070429 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158622 > 61821-48-5 > COC1=CC=C(C=C1)C(=S)N(C)C2=CC=CC=C2 > 7315787bdb703117 $$$$ 158623 ROtclserve11150011242D 0 0.00000 0.000001070434 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 158623 > S=C(N1CCOCC1)C2=CC=CC=N2 > 776171b9ea7c784e $$$$ 158624 ROtclserve11150011242D 0 0.00000 0.000001070442 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 9 12 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 158624 > 90383-20-3 > OC1=C(CNC2=CC=C(Br)C=C2)C=CC=C1 > 8f2539c0b3f827fb $$$$ 158625 ROtclserve11150011242D 0 0.00000 0.000001070460 35 37 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 1 18 1 M END > 158625 > C[N+]1=C2C=CC=CC2=C(C=CC3=CC=C(Cl)C(=C3)Cl)C=C1 > cea0a8d8fd1f965d $$$$ 158626 ROtclserve11150011242D 0 0.00000 0.000001070462 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.1488 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 158626 > 6391-98-6 > S=C(N1CCOCC1)C2=CC=CS2 > 5ed2807cc298ada7 $$$$ 158627 ROtclserve11150011242D 0 0.00000 0.000001070474 42 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 158627 > S=C(N(C1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3 > 9c4d12dfa15b0b4a $$$$ 158628 ROtclserve11150011242D 0 0.00000 0.000001070478 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 158628 > CSC(=NC1=CC=CC=C1)N(C)C2=CC=CC=C2 > 792b92cd12152492 $$$$ 158629 ROtclserve11150011242D 0 0.00000 0.000001070481 34 35 0 0 0 0 0 0 0 0 2 V2000 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 1 18 2 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M CHG 3 2 1 11 1 19 -1 M END > 158629 > CC[N+]1=CC=C(C=CC2=CC(=CC=C2)[N+]([O-])=O)C=C1 > 1e02cee9afbd374c $$$$ 158630 ROtclserve11150011242D 0 0.00000 0.000001070489 32 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158630 > 3230-63-5 > OC1=C(C=NC2=CC=C(Br)C=C2)C3=C(C=CC=C3)C=C1 > a9dc4095dcb11493 $$$$ 158631 ROtclserve11150011242D 0 0.00000 0.000001070491 28 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 1 7 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 158631 > 51209-70-2 > BrC1=CC=C(C=C1)N=CC2=CC3=C(OCO3)C=C2 > ee9601633df53ab4 $$$$ 158632 ROtclserve11150011242D 0 0.00000 0.000001070495 29 30 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 1 19 2 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 4 2 1 14 1 16 -1 20 -1 M END > 158632 > 10480-08-7 > [O-][N+](=O)C1=CC=CC(=C1)C=NC2=CC(=CC=C2)[N+]([O-])=O > 78ab66f3a45d6ed9 $$$$ 158633 ROtclserve11150011242D 0 0.00000 0.000001070500 18 19 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 158633 > 21261-85-8 > CN1C(=S)SC2=C1C=CC(=C2)Cl > d2d0a8c8c1e64fa2 $$$$ 158634 ROtclserve11150011242D 0 0.00000 0.000001070501 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 3 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 158634 > 5509-99-9 > O=C(C(=S)N1CCOCC1)C2=CC=CC=C2 > ddd9e126c2656ead $$$$ 158635 ROtclserve11150011242D 0 0.00000 0.000001070511 69 69 0 0 0 0 0 0 0 0 1 V2000 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 M END > 158635 > CCCCCCCCCCCCCCCCS(=O)(=O)C1=C(NC(N)=O)C=CC=C1 > 5f09ae7cf2873b0b $$$$ 158636 ROtclserve11150011242D 0 0.00000 0.000001070516 75 75 0 0 0 0 0 0 0 0 2 V2000 5.4641 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M CHG 1 1 1 M END > 158636 > CCCCCCCCCCCCCCCC[N+](C)=C(SC)C1=C(OC)C=CC=C1 > f162a3298e4bc37d $$$$ 158637 ROtclserve11150011242D 0 0.00000 0.000001070528 42 45 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 158637 > 15732-28-2 > O=C(N(C1=CC=CC=C1)C2=CC=CC=C2)C3=C4C=CC=CC4=CC=C3 > 62231f0ee8f0dfe7 $$$$ 158638 ROtclserve11150011242D 0 0.00000 0.000001070529 46 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 158638 > CCCCCCCCOC1=CC=C(C=C1)N(C)C(N)=S > 6a01061903d3dd25 $$$$ 158639 ROtclserve11150011242D 0 0.00000 0.000001070533 42 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 158639 > S=C(N(C1=CC=CC=C1)C2=CC3=C(C=CC=C3)C=C2)C4=CC=CC=C4 > 14569bc8fb57f7ca $$$$ 158640 ROtclserve11150011242D 0 0.00000 0.000001070535 31 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > 158640 > [O-][N+](=O)C1=CC=C(Cl)C(=C1)C(=S)N2CCCCC2 > 0e62e5181bac746c $$$$ 158641 ROtclserve11150011242D 0 0.00000 0.000001070544 30 32 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.6657 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 -2.7003 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 0.3584 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 0.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -1.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 158641 > FS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C3C(=CC(=CC3=N2)Br)Br)Cl > c7d167b014b92c96 $$$$ 158642 ROtclserve11150011242D 0 0.00000 0.000001070554 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158642 > 92704-84-2 > FC(F)OC1=CC=C(C=C1)C(=O)N2CCCCC2 > af9bf6d4627c454b $$$$ 158643 ROtclserve11150011242D 0 0.00000 0.000001070566 85 86 0 0 0 0 0 0 0 0 1 V2000 8.9282 -5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -8.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 8.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 7.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 9.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 9.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 2 0 0 0 0 14 30 2 0 0 0 0 9 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 M END > 158643 > CCCCCCCCCCCCCCCCS(=O)(=O)NN=C(N1CCCCC1)C2=C(Cl)C=C(N)C=C2 > 25b0f4e1e66153ba $$$$ 158644 ROtclserve11150011242D 0 0.00000 0.000001070567 18 19 0 0 0 0 0 0 0 0 1 V2000 2.4067 -2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.2265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 1.9491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -3.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 3.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 3.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 158644 > CSC1=NN=C(S1)C2=CC=CS2 > a1660ef4f32e6914 $$$$ 158645 ROtclserve11150011242D 0 0.00000 0.000001070571 63 65 0 0 0 0 0 0 0 0 1 V2000 2.4067 -7.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.9002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -6.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -5.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -4.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 3.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 4.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 5.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 6.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 6.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 7.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 7.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 6.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 5.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 5.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 3.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -5.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -6.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -8.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -8.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -7.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 1.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 0.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -0.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 0.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -3.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 2.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 4.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 7.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 6.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8619 6.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 7.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 7.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 8.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 8.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 7.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 5.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 5.5447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 6.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 4.8277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 5.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 6.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 6.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 5.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 4.8277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 4.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 2.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -3.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 14 27 1 0 0 0 0 10 28 1 0 0 0 0 28 29 2 0 0 0 0 5 29 1 0 0 0 0 6 30 2 0 0 0 0 30 31 1 0 0 0 0 3 31 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > 158645 > CSC1=NN=C(S1)C2=CC=C(OCCOC3=CC=C(C=C3)C(C)(C)CC(C)(C)C)C=C2 > 3c9f0d87b7ca81ef $$$$ 158646 ROtclserve11150011242D 0 0.00000 0.000001070572 44 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 12 18 2 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 158646 > CCN(CC)C(=S)C1=CC=C(C=C1)C(=S)N(CC)CC > eadc2bae913f578c $$$$ 158647 ROtclserve11150011242D 0 0.00000 0.000001070577 32 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 158647 > S=C(N1CCOCC1)C2=CC=C3C=CC=CC3=N2 > 1641a4048b71cbe8 $$$$ 158648 ROtclserve11150011242D 0 0.00000 0.000001070587 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 158648 > 7568-01-6 > CCCCOB1O[CH](C)CC(C)(C)O1 > 3cb28a0e84d3c6e9 $$$$ 158649 ROtclserve11150011242D 0 0.00000 0.000001070611 25 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 158649 > NC1CCCCC1.O=BOB=O > 1cc83d7b88eed4c8 $$$$ 158650 ROtclserve11150011242D 0 0.00000 0.000001070612 65 66 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 18 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 158650 > CCCCCOC1=C(C=C(OCCCCC)C(=C1)[N+]([O-])=O)N2CCN(CC2)C(C)=O > a77b3a59e8dd70f9 $$$$ 158651 ROtclserve11150011242D 0 0.00000 0.000001070623 28 29 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 13 1 17 -1 M END > 158651 > 71501-31-0 > [O-][N+](=O)C1=CC(=C(C=C1)C(=O)NC2=CC=CC=C2)Cl > be499254f00e7af6 $$$$ 158652 ROtclserve11150011242D 0 0.00000 0.000001070624 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 158652 > 28945-89-3 > CCOC1=CC=CC(=C1)CCC(O)=O > 65e92ce5d62128f9 $$$$ 158653 ROtclserve11150011242D 0 0.00000 0.000001070642 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 158653 > 17700-54-8 > CC(=O)NC1=C(Cl)C=CC=C1Cl > aa6bc85eb0f444f2 $$$$ 158654 ROtclserve11150011242D 0 0.00000 0.000001070644 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 158654 > CCCC(=O)NO > 4528bd834e928a9b $$$$ 158655 ROtclserve11150011242D 0 0.00000 0.000001070659 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 158655 > 35440-53-0 > CCCCCCCCCC(=O)NO > 0eee1e7c5893fbc7 $$$$ 158656 ROtclserve11150011242D 0 0.00000 0.000001070661 28 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 158656 > 50292-00-7 > CCCCCCCC(=O)NO > 274a9d0402fd18ef $$$$ 158657 ROtclserve11150011242D 0 0.00000 0.000001070668 52 54 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > 158657 > 2622-14-2 > C1CCC(CC1)P(C2CCCCC2)C3CCCCC3 > 3a0177ad2c1a8ec3 $$$$ 158658 ROtclserve11150011242D 0 0.00000 0.00000117390 999-99-9 11 10 0 0 0 0 0 0 0 0 3 V2000 3.9890 -0.0646 0.0000 Fe 0 4 0 0 0 0 0 0 0 0 0 0 4.8551 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 -0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 0.9354 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.1445 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.1756 -1.8917 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.5732 1.8917 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4753 -1.4029 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 3 0 0 0 0 3 8 3 0 0 0 0 4 9 3 0 0 0 0 5 10 3 0 0 0 0 6 11 3 0 0 0 0 M CHG 5 7 1 8 1 9 1 10 1 11 1 M RAD 1 1 2 M END > 158658 > 999-99-9 > [O+]#C[Fe](C#[O+])(C#[O+])(C#[O+])C#[O+] > e0e78b00ff63a5d4 $$$$ 158659 ROtclserve11150011242D 0 0.00000 0.00000117391 999-99-9 75 80 0 0 0 0 0 0 0 0 2 V2000 4.9109 0.0082 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.2161 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.2510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -1.6249 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1398 2.0705 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0449 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6163 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3731 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4453 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -2.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8579 -1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -1.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 2.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -1.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7273 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 -2.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8113 1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 -1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8895 -1.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3107 2.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 3 0 0 0 0 8 19 3 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 17 31 1 0 0 0 0 20 32 2 0 0 0 0 22 33 2 0 0 0 0 24 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 30 39 1 0 0 0 0 31 40 2 0 0 0 0 35 41 2 0 0 0 0 37 42 2 0 0 0 0 39 43 2 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 1 44 1 0 0 0 0 6 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M CHG 2 18 1 19 1 M END > 158659 > 999-99-9 > [O+]#C[Ni](C#[O+])(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > 6c7c832c0cc9adfe $$$$ 158660 ROtclserve11150011242D 0 0.00000 0.000001070669 30 29 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 158660 > 15918-07-7 > CCCCC(C)=CCCC > 54747cd7476c066a $$$$ 158661 ROtclserve11150011242D 0 0.00000 0.000001070694 92 91 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7812 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8047 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4247 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 M END > 158661 > 638-68-6 > CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC > e4c85b8361dda4c4 $$$$ 158662 ROtclserve11150011242D 0 0.00000 0.000001070698 62 61 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 M END > 158662 > 13287-24-6 > CCCCCCCCCCC(C)CCCCCCCC > af859b11e18acb0b $$$$ 158663 ROtclserve11150011242D 0 0.00000 0.000001070702 77 76 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0946 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4746 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 M END > 158663 > 629-99-2 > CCCCCCCCCCCCCCCCCCCCCCCCC > 7d44444d69e7cacf $$$$ 158664 ROtclserve11150011242D 0 0.00000 0.000001070705 41 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 158664 > 50585-08-5 > C1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3 > 6040b229904252fa $$$$ 158665 ROtclserve11150011242D 0 0.00000 0.000001070721 56 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 M END > 158665 > 13287-23-5 > CCCCCCCCCC(C)CCCCCCC > 78fc58eba9a10334 $$$$ 158666 ROtclserve11150011242D 0 0.00000 0.000001070724 51 50 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 M END > 158666 > 73120-40-8 > CCCCCCCCCCCCCC=C(C)C > 0f059e1fb3d385e2 $$$$ 158667 ROtclserve11150011242D 0 0.00000 0.00000117399 999-99-9 96 94 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0526 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9186 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7846 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6506 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3827 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2487 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3205 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7880 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5851 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9870 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1899 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8345 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0745 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4511 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3239 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1210 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5201 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3171 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1831 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3861 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2521 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0492 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4344 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5874 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8144 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9152 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1181 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9842 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7812 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5587 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7856 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9387 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 M END > 158667 > 999-99-9 > CCCCCCCCCC(C)=CCCCC.CCCCCCCCC=C(C)CCCCC > df9f0f8681e31981 $$$$ 158668 ROtclserve11150011242D 0 0.00000 0.00000117400 999-99-9 90 88 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0526 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9186 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7846 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6506 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5885 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0560 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8530 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1024 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3424 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7190 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9220 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7880 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5851 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4511 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9483 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7214 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5683 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5201 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3171 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1831 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3861 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2521 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0492 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8267 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0536 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2067 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 M END > 158668 > 999-99-9 > CCCCCCCCCC(C)=CCCC.CCCCCCCCC=C(C)CCCC > 85fc6d428df2dbc7 $$$$ 158669 ROtclserve11150011242D 0 0.00000 0.000001070764 57 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 M END > 158669 > CCCCCCCCCCCCCCCC=C(C)C > c8e7705eb9bb57b3 $$$$ 158670 ROtclserve11150011242D 0 0.00000 0.000001070769 54 54 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 M END > 158670 > CCCCCCCCC[CH](C)CC1CCCCC1 > fbd6be77f7876f8f $$$$ 158671 ROtclserve11150011242D 0 0.00000 0.000001070771 24 23 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 158671 > 4485-16-9 > CCCC(C)=CCC > 1b0c13aaa599686c $$$$ 158672 ROtclserve11150011242D 0 0.00000 0.000001070789 38 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 M END > 158672 > 1632-70-8 > CCCCCC[CH](C)CCCC > 737358a94dfc7659 $$$$ 158673 ROtclserve11150011242D 0 0.00000 0.000001070793 53 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 M END > 158673 > 26730-20-1 > CCCCCCCCC[CH](C)CCCCCC > 8a2ca4f971621e24 $$$$ 158674 ROtclserve11150011242D 0 0.00000 0.000001070799 47 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 M END > 158674 > 25117-32-2 > CCCCCCCCC[CH](C)CCCC > a4fe978d3b66a92b $$$$ 158675 ROtclserve11150011242D 0 0.00000 0.000001070802 48 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 M END > 158675 > CCCCCCCCC[CH](C)CC1=CC=CC=C1 > 5c95948d71fc881f $$$$ 158676 ROtclserve11150011242D 0 0.00000 0.000001070808 50 49 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 M END > 158676 > 10105-38-1 > CCCCCCCCC[CH](C)CCCCC > 5882cecdfa117bb7 $$$$ 158677 ROtclserve11150011242D 0 0.00000 0.000001070811 33 32 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 M END > 158677 > 2244-02-2 > CCCCCCCCC=CC > 7b4bda1fc1a88b17 $$$$ 158678 ROtclserve11150011242D 0 0.00000 0.000001070814 29 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M END > 158678 > 922-28-1 > CCC[CH](C)[CH](C)CC > 2ad32bbdeef2967a $$$$ 158679 ROtclserve11150011242D 0 0.00000 0.00000117411 999-99-9 34 34 0 0 0 0 0 0 0 0 3 V2000 2.8660 -0.2500 0.0000 I 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 -1.0347 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0785 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7741 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5319 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0714 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 -2.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5319 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 12 13 1 0 0 0 0 15 19 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 3 14 1 17 1 21 -1 M RAD 1 1 2 M END > 158679 > 999-99-9 > COC1=CC(=C2C(=C1OC)C=CC=[N+]2C)[N+]([O-])=O.I[I]I > 9a1e39d9028baa9a $$$$ 158680 ROtclserve11150011242D 0 0.00000 0.000001070817 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 3.0173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 158680 > 31001-40-8 > O[CH]([CH]1CCCCN1)C2=C3C=CC=C(F)C3=NC(=C2)C(F)(F)F > 2873a4dbe5b6fb73 $$$$ 158681 ROtclserve11150011242D 0 0.00000 0.000001070839 36 38 0 0 0 0 0 0 0 0 1 V2000 6.5468 0.5241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5686 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 1.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 2.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 3.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1737 4.1783 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 2.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1783 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 0.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 0.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9714 2.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 3.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 2.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 4 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 158681 > COC1=C(NC2=C[CH](OC2=O)C3=CC=C(Cl)C=C3)C=C(Cl)C=C1 > 8b21870ded03a40c $$$$ 158682 ROtclserve11150011242D 0 0.00000 0.000001070863 15 14 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > 158682 > 29146-81-4 > NC(=S)NCCO > f486a29213c9a36f $$$$ 158683 ROtclserve11150011242D 0 0.00000 0.000001070878 37 36 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > 158683 > CCCCCCCCCCSS(O)(=O)=O > 4cbf93dd1fa88765 $$$$ 158684 ROtclserve11150011242D 0 0.00000 0.000001070879 22 22 0 0 0 0 0 0 0 0 1 V2000 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 158684 > NS(=O)(=O)C1=CC=C(C=C1)C(=O)NO > fbbcc3f83982f338 $$$$ 158685 ROtclserve11150011242D 0 0.00000 0.000001070887 12 12 0 0 0 0 0 0 0 0 1 V2000 4.8284 0.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -0.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.4142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -1.4142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 1.4142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.4142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 158685 > 336-50-5 > FC1(F)C(F)(F)C(Cl)(Cl)C1(Cl)Cl > 34acc37f72a11a05 $$$$ 158686 ROtclserve11150011242D 0 0.00000 0.000001070890 21 21 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 6 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 158686 > 22457-12-1 > BrCS(=O)(=O)N1CCOCC1 > b842a75a6026b0cd $$$$ 158687 ROtclserve11150011242D 0 0.00000 0.000001070915 42 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 158687 > CCCCCCCCCCNC1=CC=C(Cl)N=N1 > 4f7cc53674759fa5 $$$$ 158688 ROtclserve11150011242D 0 0.00000 0.000001070919 43 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 158688 > CCCCOC(=N)CC1=CC(=C(OC)C(=C1)OC)OC > 8b202a77941d47e5 $$$$ 158689 ROtclserve11150011242D 0 0.00000 0.000001070922 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 2 0 0 0 0 19 21 2 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 158689 > 71552-27-7 > COC1=CC(=CC(=C1OC)OC)NC2=NC(=NC(=C2)N)N > 17144c6c9162d608 $$$$ 158690 ROtclserve11150011242D 0 0.00000 0.000001070924 38 39 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 2 1 23 -1 M END > 158690 > COC1=CC(=CC(=C1OC)OC)NC2=C(C=NC(=N2)N)[N+]([O-])=O > 4106dcd95394c16f $$$$ 158691 ROtclserve11150011242D 0 0.00000 0.000001070929 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 158691 > 7331-22-8 > COC1=CC(=CC(=C1OC)OC)C2=C(N)N=C(N)N=C2 > 2db7d60d2f5b9664 $$$$ 158692 ROtclserve11150011242D 0 0.00000 0.000001070935 38 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 158692 > 71525-37-6 > COC1=C(OC)C(=CC(=C1)NC2=C(N)C=NC(=N2)N)OC > 5f89bd3095a06e4d $$$$ 158693 ROtclserve11150011242D 0 0.00000 0.000001070942 38 39 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 2 1 23 -1 M END > 158693 > COC1=CC(=CC(=C1OC)OC)NC2=C(C(=NC=N2)N)[N+]([O-])=O > b1f87e94218be5d7 $$$$ 158694 ROtclserve11150011242D 0 0.00000 0.000001070943 36 37 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 2 1 23 -1 M END > 158694 > COC1=CC(=CC(=C1OC)OC)NC2=C(C=NC(=N2)Cl)[N+]([O-])=O > f475c12595f520b6 $$$$ 158695 ROtclserve11150011242D 0 0.00000 0.000001070948 43 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 158695 > 37847-71-5 > COC1=C(OC)C(=CC(=C1)N2C(=N)NC(=N)NC2(C)C)OC > 7c8e68625318f8b7 $$$$ 158696 ROtclserve11150011242D 0 0.00000 0.000001070951 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 158696 > 90656-45-4 > OC(=O)C1=C(NC2=CC=C(Cl)C=C2)C=C(Cl)C=C1 > 6181e7ab58af3de0 $$$$ 158697 ROtclserve11150011242D 0 0.00000 0.000001070956 25 27 0 0 0 0 0 0 0 0 1 V2000 6.3962 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -1.7568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 158697 > 85598-37-4 > ClC1=CC=C2C(=C1)N=C3C=C(Cl)C=CC3=C2C=O > 2248dd9fcf9fd715 $$$$ 158698 ROtclserve11150011242D 0 0.00000 0.000001070958 27 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 17 1 0 0 0 0 13 16 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 158698 > 13278-38-1 > OC(=O)C1=C(NC2=CC=C(Br)C=C2)C=CC=C1 > dda42a76861b94d8 $$$$ 158699 ROtclserve11150011242D 0 0.00000 0.000001070965 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 158699 > 25843-71-4 > NNC(=O)C1=C(NC2=CC(=CC=C2)Cl)C=C(Cl)C=C1 > 48a59931243806d7 $$$$ 158700 ROtclserve11150011242D 0 0.00000 0.000001070974 26 28 0 0 0 0 0 0 0 0 1 V2000 3.8897 -3.1744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -2.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 3.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 3.1744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -1.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -2.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 0.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 1.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 3.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 2.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 0.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 11 17 1 0 0 0 0 4 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 158700 > 85598-34-1 > ClC1=CC2=C(C=C1)C=CC3=C(N2)C=C(Cl)C=C3 > 26d7a854e9737205 $$$$ 158701 ROtclserve11150011242D 0 0.00000 0.000001070976 25 27 0 0 0 0 0 0 0 0 1 V2000 4.6641 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 0.2915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 158701 > ClC1=CC2=NC3=CC=C(Cl)C=C3C(=C2C=C1)C=O > 6f171444a2be4970 $$$$ 158702 ROtclserve11150011242D 0 0.00000 0.000001070978 29 31 0 0 0 0 0 0 0 0 1 V2000 6.3406 1.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.2797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -1.8008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 1.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 0.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 0.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 158702 > OC[CH]1C2=C(NC3=C1C=C(Cl)C=C3)C=C(Cl)C=C2 > d98509b68ce7c5fa $$$$ 158703 ROtclserve11150011242D 0 0.00000 0.000001070993 58 60 0 0 0 0 0 0 0 0 1 V2000 4.5981 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 6 29 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 158703 > 71523-79-0 > CCN(CC)CC1=C(OC)C=CC(=C1)NC2=NC(=NC(=C2)C)NC3=CC(=C(Cl)C=C3)Cl > 34cf6983df2c410b $$$$ 158704 ROtclserve11150011242D 0 0.00000 0.000001070995 30 32 0 0 0 0 0 0 0 0 1 V2000 4.9344 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -2.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 1.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 2.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 0.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 0.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 3.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 2.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 158704 > ClC1=CC=C(C=C1)C2(OCCO2)C3=CC=NC=C3 > 2881a59c5cc06954 $$$$ 158705 ROtclserve11150011242D 0 0.00000 0.000001071001 50 51 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 -0.5519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 2.5068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 20 2 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 158705 > 38528-28-8 > CCCCN(CCCC)C[CH](O)C1=CC=C2C=C(Cl)C=C(Cl)C2=N1 > cdace79a8844c72c $$$$ 158706 ROtclserve11150011242D 0 0.00000 0.00000117438 73995-16-1 59 60 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 9 10 1 0 0 0 0 21 24 1 0 0 0 0 31 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 158706 > 73995-16-1 > CC1=CC=C(C=C1)S(O)(=O)=O.NC(CSCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 > 8cff6c3dcd8c0de4 $$$$ 158707 ROtclserve11150011242D 0 0.00000 0.00000117439 999-99-9 78 79 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 23 25 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 M END > 158707 > 999-99-9 > CC(NC(=O)OCC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(O)=O.C2CCC(CC2)NC3CCCCC3 > 4ece7f4c48f60579 $$$$ 158708 ROtclserve11150011242D 0 0.00000 0.000001071033 22 22 0 0 0 0 0 0 0 0 1 V2000 5.6906 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 158708 > 1614-73-9 > OC(=O)C1CCC=CCC1 > 6b5feba65cb77157 $$$$ 158709 ROtclserve11150011242D 0 0.00000 0.000001071041 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 158709 > 556-82-1 > CC(C)=CCO > e26856782f521328 $$$$ 158725 ROtclserve11150011242D 0 0.00000 0.000001071048 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 158725 > 4032-80-8 > CC1=C(SSC2=C(C)C=CC=C2)C=CC=C1 > 8984c3d64ca9147a $$$$ 158727 ROtclserve11150011242D 0 0.00000 0.000001071050 48 49 0 0 0 0 0 0 0 0 1 V2000 3.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 158727 > 7605-48-3 > CC(C)(C)C1=CC=C(SSC2=CC=C(C=C2)C(C)(C)C)C=C1 > af141096493c8010 $$$$ 158746 ROtclserve11150011242D 0 0.00000 0.000001071075 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 158746 > C1CNC(=NC1)C2=NCCCN2 > e2577e815869dcdf $$$$ 158825 ROtclserve11150011242D 0 0.00000 0.000001071077 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 158825 > 35305-48-7 > CC1=CC=C(CNC(=S)NC2=CC=CC=C2)C=C1 > d19d7a06c2b6dc18 $$$$ 158842 ROtclserve11150011242D 0 0.00000 0.000001071088 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5032 0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0064 -0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 -0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 0.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -1.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -0.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 -1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -0.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -1.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 8 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 158842 > 2154-68-9 > CC1(C)C[CH](C(O)=O)C(C)(C)N1O > 8c770407cd1fd245 $$$$ 158895 ROtclserve11150011242D 0 0.00000 0.000001071098 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6783 0.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.3651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 -0.6725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7485 -0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3901 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 4.0959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -1.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.9831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 -1.6725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 -2.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -0.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -2.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -3.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 15 16 3 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 158895 > 61403-47-2 > C[Se]C1=C2C(=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC=N1)C#N > c08c0a3a9fa611fa $$$$ 158896 ROtclserve11150011242D 0 0.00000 0.000001071123 25 25 0 0 0 0 0 0 0 0 1 V2000 6.2353 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 158896 > CCOC(=O)C1=C(O)C(=NN1)CC > e3bb2dfd618f7e43 $$$$ 158897 ROtclserve11150011242D 0 0.00000 0.000001071139 45 47 0 0 0 0 0 0 0 0 1 V2000 6.8482 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 1.3034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0365 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -0.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4985 0.8061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4985 0.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4839 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4683 3.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 1.6141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7803 2.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 4.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 3.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -0.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -3.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -1.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -2.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 2.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 1.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0499 1.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7371 2.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 4.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 4.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 4.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 18 27 1 0 0 0 0 7 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 22 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 158897 > 36519-17-2 > CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH]1OC(C)=O)N2C=NC3=C(O)N=NN=C23 > 5b3ae9828e79b0d2 $$$$ 158898 ROtclserve11150011242D 0 0.00000 0.000001071155 17 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6276 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3829 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 158898 > CSC1=C2C(=NNC2=NC=N1)Br > 0e52f6552ed93165 $$$$ 158899 ROtclserve11150011242D 0 0.00000 0.000001071157 45 48 0 0 0 0 0 0 0 0 1 V2000 5.3122 -0.0994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -1.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0365 -1.8600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0365 -1.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 2.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 3.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 4.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 2.6668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 -1.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.3573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6257 -2.6680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3183 -3.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3863 -2.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 -2.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -0.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5159 0.7053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 4.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7706 4.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 4.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 3.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 4.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 2.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -2.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 -3.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -4.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -3.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7338 -3.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8013 -2.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 158899 > 55470-41-2 > NC1=C2C(=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC=N1)C4=NCCCN4 > 2f0a9f791508aadf $$$$ 158900 ROtclserve11150011242D 0 0.00000 0.000001071182 33 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 158900 > 40656-71-1 > NC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=CC(=N1)Cl > 9cbb27824af78f99 $$$$ 158901 ROtclserve11150011242D 0 0.00000 0.000001071207 30 32 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 158901 > 36519-16-1 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(O)N=NN=C23 > 8870c09aac7c116b $$$$ 158902 ROtclserve11150011242D 0 0.00000 0.000001071232 46 49 0 0 0 0 0 0 0 0 2 V2000 6.8083 -3.5534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8578 -3.8641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2686 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.2460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8065 -2.5534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6145 -1.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 -4.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 -4.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -5.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5092 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.0092 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 5.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.5092 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 4.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 -4.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -3.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -2.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -2.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 -4.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 -4.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -5.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -6.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 0.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 10 16 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 19 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 15 29 2 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M CHG 2 20 1 25 -1 M END > 158902 > 39102-68-6 > OC[CH]1O[CH]([CH](O)[CH]1O)C2=NNC3=C([Se]CC4=CC=C(C=C4)[N+]([O-])=O)N=CN=C23 > cb17cf1562c3970b $$$$ 158903 ROtclserve11150011242D 0 0.00000 0.000001071257 35 37 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 158903 > 60870-17-9 > C[Se]C1=C2C=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC=N1 > a738b634364ae049 $$$$ 158904 ROtclserve11150011242D 0 0.00000 0.000001071282 31 33 0 0 0 0 0 0 0 0 1 V2000 3.8366 0.5320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6456 -0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.1261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8147 0.7399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2215 1.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 1.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8919 0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -1.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 -1.5139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5754 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -0.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8369 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9299 1.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 1.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 0.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 1.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 -1.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2497 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 158904 > 39102-59-5 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C3C(=O)NC=NC3=N2 > f74f9a78909131f0 $$$$ 158905 ROtclserve11150011242D 0 0.00000 0.000001071307 37 39 0 0 0 0 0 0 0 0 1 V2000 6.9939 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.2834 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6726 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1346 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1346 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -2.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 -2.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0309 -1.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 1 12 2 0 0 0 0 10 13 1 0 0 0 0 14 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 158905 > 55921-92-1 > C[Se]C1=NC2=C(N=C(N)N=C2O)N1[CH]3O[CH](CO)[CH](O)[CH]3O > 1c33f3a6e88f4279 $$$$ 158906 ROtclserve11150011242D 0 0.00000 0.000001071332 16 17 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -2.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 158906 > 37805-72-4 > CN1C=NC2=C(O)N=NN=C12 > 438733cfe9d199a0 $$$$ 158907 ROtclserve11150011242D 0 0.00000 0.000001071333 38 40 0 0 0 0 0 0 0 0 1 V2000 5.5443 0.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.2218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2686 2.0319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2686 2.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5334 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 2.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8578 2.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 2.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 1.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 1.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 2.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 2.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 4.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 3.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 3.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 158907 > 40094-03-9 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C([Se]CC=C)N=CN=C23 > 864e014c61ade798 $$$$ 158908 ROtclserve11150011242D 0 0.00000 0.000001071358 20 20 0 0 0 0 0 0 0 0 1 V2000 5.3692 1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -3.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -3.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 -2.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -2.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -1.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 158908 > 51173-01-4 > CCC1=C(O)C(=NN1)C(N)=O > 46dc6f4aceeb4fea $$$$ 158909 ROtclserve11150011242D 0 0.00000 0.000001071369 25 26 0 0 0 0 0 0 0 0 2 V2000 2.3222 0.1481 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.2172 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4013 3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0823 -1.1307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2163 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -3.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -3.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5589 -2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 1 6 1 0 0 0 0 4 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > 158909 > [O-][N+](=O)C1=C(Br)N(C=N1)[CH]2CCCCO2 > aeb67fef115028c4 $$$$ 158910 ROtclserve11150011242D 0 0.00000 0.000001071382 13 14 0 0 0 0 0 0 0 0 2 V2000 4.9889 1.3776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158910 > 27808-52-2 > [O-][N+]1=C2C=CC=NC2=NO1 > 594e45553ae13c2d $$$$ 158911 ROtclserve11150011242D 0 0.00000 0.000001071383 16 17 0 0 0 0 0 0 0 0 2 V2000 5.8550 1.3776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158911 > 29393-73-5 > CC1=CC2=[N+]([O-])ON=C2N=C1 > 4cc17ba4cc340fa0 $$$$ 158912 ROtclserve11150011242D 0 0.00000 0.00000117464 999-99-9 40 39 0 0 0 0 0 0 0 0 2 V2000 3.0000 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.0000 0.0000 As 0 5 0 0 0 0 0 0 0 0 0 0 8.2321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 10 11 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 M CHG 2 1 1 12 -1 M END > 158912 > 999-99-9 > CC[NH+](CC)C1CCCCC1.F[As-](F)(F)(F)(F)F > 8c025f7ec56a2e81 $$$$ 158913 ROtclserve11150011242D 0 0.00000 0.00000117465 999-99-9 24 22 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 158913 > 999-99-9 > CCCC[NH3+].F[P-](F)(F)(F)(F)F > 8a41057763b0d347 $$$$ 158914 ROtclserve11150011242D 0 0.00000 0.00000117466 92416-28-9 38 36 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M RAD 1 1 2 M END > 158914 > 92416-28-9 > CCCN(CCC)CCC.F[P](F)(F)(F)(F)F > be7154f99a62d91a $$$$ 158915 ROtclserve11150011242D 0 0.00000 0.00000117467 999-99-9 47 45 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M RAD 1 1 2 M END > 158915 > 999-99-9 > CCCCN(CCCC)CCCC.F[P](F)(F)(F)(F)F > 910e9f762c57e6e5 $$$$ 158916 ROtclserve11150011242D 0 0.00000 0.000001071384 39 42 0 0 0 0 0 0 0 0 1 V2000 8.5205 2.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8410 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -1.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 -2.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 3.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 2.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 3.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 2.9062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 3.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 2.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 4 27 1 0 0 0 0 1 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 158916 > 518-41-2 > OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O > c98cb55befdf7e07 $$$$ 158917 ROtclserve11150011242D 0 0.00000 0.000001071393 33 35 0 0 0 0 0 0 0 0 1 V2000 6.3234 -2.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 3.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -2.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 -1.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -1.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 3.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 -3.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 7 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 158917 > OC(=O)C=CC1=C2C=CC(=O)C(=C2OC3=C1C=CC(=C3O)O)O > c55f7a930799ce55 $$$$ 158918 ROtclserve11150011242D 0 0.00000 0.000001071397 46 49 0 0 0 0 0 0 0 0 1 V2000 7.8689 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5205 0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8410 -0.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -3.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -3.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 2.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 2.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 2.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4649 2.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 1.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -1.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -4.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -0.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 1.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 1.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 4.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 3.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 8 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 5 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 158918 > COC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)OC > c2c6e91bfb25d02b $$$$ 158919 ROtclserve11150011242D 0 0.00000 0.00000117471 999-99-9 58 56 0 0 0 0 0 0 0 0 2 V2000 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 16.1244 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.7583 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.7583 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 M CHG 2 5 1 18 -1 M END > 158919 > 999-99-9 > CCCCC(CC)C[NH2+]CC(CC)CCCC.F[B-](F)(F)F > c6074902d3338548 $$$$ 158920 ROtclserve11150011242D 0 0.00000 0.00000117472 999-99-9 48 46 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 As 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5201 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3671 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M CHG 1 8 1 M RAD 1 1 2 M END > 158920 > 999-99-9 > CCC[N+](CCC)(CCC)CCC.F[As](F)(F)(F)(F)F > 6e110fa6e78bf47e $$$$ 158921 ROtclserve11150011242D 0 0.00000 0.000001071416 26 26 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M CHG 2 2 1 15 -1 M END > 158921 > 40276-11-7 > COC1=CC(=C(OC)C=C1)C=C[N+]([O-])=O > ed2e5c1fefc203ea $$$$ 158922 ROtclserve11150011242D 0 0.00000 0.000001071420 49 52 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 6 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 158922 > 21892-63-7 > C([As](C1=CC=CC=C1)C2=CC=CC=C2)[As](C3=CC=CC=C3)C4=CC=CC=C4 > 683d571e2e502127 $$$$ 158923 ROtclserve11150011242D 0 0.00000 0.000001071443 34 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 In 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 5 13 1 0 0 0 0 9 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 158923 > CC(C)O[In](OC(C)C)OC(C)C > a831460bb6df2cc7 $$$$ 158924 ROtclserve11150011242D 0 0.00000 0.000001071468 4 3 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 Nd 0 4 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 M RAD 1 4 2 M END > 158924 > 13536-80-6 > Br[Nd](Br)Br > 266e3242812cf382 $$$$ 158926 ROtclserve11150011242D 0 0.00000 0.000001071469 23 22 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > 158926 > 994-28-5 > CC[Ge](Cl)(CC)CC > 06cb3e7345470e62 $$$$ 158928 ROtclserve11150011242D 0 0.00000 0.000001071481 4 3 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 M END > 158928 > 13536-79-3 > Br[La](Br)Br > 534ba8afbfcef297 $$$$ 158929 ROtclserve11150011242D 0 0.00000 0.000001071482 2 1 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > 158929 > [Co]#[Sb] > 786fa2662c00c7f6 $$$$ 158930 ROtclserve11150011242D 0 0.00000 0.000001071485 77 76 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.0000 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 -2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0371 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 6 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > 158930 > CCCC[CH](CC)C(=O)O[Ge](CCCC)(CCCC)OC(=O)[CH](CC)CCCC > bf375dbd11adff48 $$$$ 158931 ROtclserve11150011242D 0 0.00000 0.000001071495 3 2 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 Hf 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 2 0 0 0 0 M END > 158931 > 12055-23-1 > O=[Hf]=O > 2dd8d7b0e194b7fe $$$$ 158933 ROtclserve11150011242D 0 0.00000 0.000001071496 4 3 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 Ce 0 4 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 M RAD 1 4 2 M END > 158933 > 14457-87-5 > Br[Ce](Br)Br > 8c6bff2a5261a605 $$$$ 158934 ROtclserve11150011242D 0 0.00000 0.00000117483 18909-68-7 5 4 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M RAD 1 1 2 M END > 158934 > 18909-68-7 > F[B](F)(F)F > b9a73932d514227d $$$$ 158935 ROtclserve11150011242D 0 0.00000 0.000001071497 1 0 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 Ce 0 0 0 0 0 0 0 0 0 0 0 0 M END > 158935 > [Ce] > 186fbc1de0ee2458 $$$$ 158936 ROtclserve11150011242D 0 0.00000 0.00000117485 999-99-9 14 18 0 0 0 0 0 0 0 0 3 V2000 4.5981 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2351 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2351 0.0000 Fe 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2351 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.4476 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 0.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -0.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 3 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 2 1 10 1 M RAD 1 3 2 M END > 158936 > 999-99-9 > CC12C3=C4C5=C1[Fe]2345(C#[O+])C#[O+] > f96e424af614e66e $$$$ 158942 ROtclserve11150011242D 0 0.00000 0.000001071500 20 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 158942 > 25413-17-6 > CC1=C2C=CC=NC2=C(Cl)C=C1Cl > f6354bfcb5056a10 $$$$ 158943 ROtclserve11150011242D 0 0.00000 0.000001071501 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 158943 > 31127-16-9 > CC(C)(C)OC(=O)NN=CC1=CC2=C(OCO2)C=C1 > 0b1c25dedf1a1af1 $$$$ 158944 ROtclserve11150011242D 0 0.00000 0.000001071503 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 158944 > COC1=C(C=C(C=C1)N=CC2=CC=C(Cl)C=C2)C(F)(F)F > 25bb734dc716e78f $$$$ 158945 ROtclserve11150011242D 0 0.00000 0.00000117489 999-99-9 61 61 0 0 0 0 0 0 0 0 2 V2000 9.0613 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.5619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9213 2.5273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9098 3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7931 2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0272 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8711 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.7371 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 12.0051 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3711 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3711 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.4692 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.3352 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6032 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9692 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9692 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.0541 0.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -2.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 1.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 0.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 0.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8424 2.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4518 1.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5297 3.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9026 4.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2898 3.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4893 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3335 1.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0968 2.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2741 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 5 14 1 0 0 0 0 12 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 9 14 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 M CHG 4 22 1 26 1 29 -1 34 -1 M END > 158945 > 999-99-9 > CN(C)CCCN1C2=CC=CC=C2SC3=C1C=CC(=C3)C=[N+](C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=[OH+] > 1ef0c45d2d352b5e $$$$ 158946 ROtclserve11150011242D 0 0.00000 0.000001071507 26 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 1.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 158946 > 68230-59-1 > OC(=O)C1=CC2=C(NC3=CC=CC=C3S2)C=C1 > 3e989ebba9018144 $$$$ 158947 ROtclserve11150011242D 0 0.00000 0.000001071509 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 158947 > 50791-21-4 > OC[CH](O)[CH](O)[CH](O)[CH](O)C1SCCS1 > 5931b50747776fe8 $$$$ 158948 ROtclserve11150011242D 0 0.00000 0.000001071522 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3581 2.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 2.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 4.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 158948 > 83195-24-8 > O[CH](COC1=CC=CC=C1)CN2C(=O)CCC2=O > c7d8180c58f54c28 $$$$ 158949 ROtclserve11150011242D 0 0.00000 0.000001071530 37 39 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -1.3106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -0.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 12 22 1 0 0 0 0 10 23 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 158949 > O[CH](COC1=CC=C(Cl)C=C1)CN2C(=O)C3=C(C=CC=C3)C2=O > a176c29672ce0b34 $$$$ 158950 ROtclserve11150011242D 0 0.00000 0.000001071544 37 39 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -0.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8819 -1.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 12 21 1 0 0 0 0 10 22 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 158950 > 24343-32-6 > O[CH](COC1=CC=CC=C1)CN2C(=O)C3=C(C=CC=C3)C2=O > 268e7a8844ed4c80 $$$$ 158951 ROtclserve11150011242D 0 0.00000 0.000001071565 44 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 158951 > COC1=CC(=C(OC)C=C1)C=NN=CC2=C(OC)C=CC(=C2)OC > abff1be5759363bc $$$$ 158952 ROtclserve11150011242D 0 0.00000 0.000001071568 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 4 10 1 12 -1 15 1 17 -1 M END > 158952 > 5135-80-8 > [O-][N+](=O)C1=CC(=C(NN=CCCl)C=C1)[N+]([O-])=O > 0c07c4e985d64e11 $$$$ 158953 ROtclserve11150011242D 0 0.00000 0.000001071575 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 158953 > CC1=CC(=C(C)C=C1)NC(=O)C2=CC=C(Cl)C=C2 > b2314a05be750c55 $$$$ 158954 ROtclserve11150011242D 0 0.00000 0.000001071576 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 5 11 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 158954 > CC1=CC(=C(NC(=O)C2=CC=C(Cl)C=C2)C=C1)Br > 3220a1b2f3524ae7 $$$$ 158955 ROtclserve11150011242D 0 0.00000 0.000001071578 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 158955 > CC1=C(Cl)C=CC(=C1)NC(=O)C2=CC=C(Cl)C=C2 > 6d6d8a4387a707e5 $$$$ 158956 ROtclserve11150011242D 0 0.00000 0.000001071581 33 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 158956 > CCOC1=C(NC(=O)C2=CC=C(Cl)C=C2)C=CC=C1 > 314be6220c91e8ee $$$$ 158957 ROtclserve11150011242D 0 0.00000 0.000001071589 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158957 > C[CH](NC(=O)C1=C(Cl)C=C(Cl)C=C1)C2=CC=CC=C2 > adcf1c457888ee71 $$$$ 158958 ROtclserve11150011242D 0 0.00000 0.000001071613 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158958 > CC1=CC(=C(C)C=C1)NC(=O)C2=C(Cl)C=C(Cl)C=C2 > 3e0641e2b9511daa $$$$ 158959 ROtclserve11150011242D 0 0.00000 0.000001071614 32 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 158959 > ClC1=CC(=C(C=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2)Cl > bbd49cb06adf62a1 $$$$ 158960 ROtclserve11150011242D 0 0.00000 0.000001071616 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 158960 > 64544-71-4 > CCN(C(=O)NC1=CC=CC=C1)C2=CC=CC=C2 > 1ac2b3b34a655842 $$$$ 158961 ROtclserve11150011242D 0 0.00000 0.000001071622 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 158961 > 82744-84-1 > CCN(C(=O)NC1=C(Cl)C=CC=C1)C2=CC=CC=C2 > 37cfb42d80d419fe $$$$ 158962 ROtclserve11150011242D 0 0.00000 0.000001071631 36 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 158962 > CCCCNC(=O)N(CC)C1=CC=CC=C1 > 2865657a9a9a198e $$$$ 158963 ROtclserve11150011242D 0 0.00000 0.000001071636 37 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.9683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 158963 > FC(F)(F)C1=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=CC=C1 > b205554abab84cdc $$$$ 158964 ROtclserve11150011242D 0 0.00000 0.000001071639 34 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 158964 > FC1=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=CC=C1 > c76f5aca44df458f $$$$ 158965 ROtclserve11150011242D 0 0.00000 0.000001071643 34 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 158965 > FC1=CC=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > 7415f3071a9725f6 $$$$ 158966 ROtclserve11150011242D 0 0.00000 0.000001071646 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 158966 > CCN(C(=O)NC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3 > 1d6b00e3bd3af2cb $$$$ 158967 ROtclserve11150011242D 0 0.00000 0.000001071654 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 158967 > CC(C)C1=CC=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > 619432537fa5f86b $$$$ 158968 ROtclserve11150011242D 0 0.00000 0.000001071667 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 158968 > COC1=CC=C(NC(=O)NC2=C(C=CC=C2)C(F)(F)F)C=C1 > a7b085ed6071756a $$$$ 158969 ROtclserve11150011242D 0 0.00000 0.000001071674 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158969 > COC1=CC=C(NC(=O)NC2=C(F)C=CC=C2)C=C1 > 25a8ba2861ca6bdb $$$$ 158970 ROtclserve11150011242D 0 0.00000 0.000001071676 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 158970 > COC1=CC=C(NC(=O)NC2=CC=C(F)C=C2)C=C1 > d760bec772450c79 $$$$ 158971 ROtclserve11150011242D 0 0.00000 0.000001071677 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 158971 > CCN(C(=O)NC1=CC=C(OC)C=C1)C2=CC=CC=C2 > 4e20de566ad7c071 $$$$ 158972 ROtclserve11150011242D 0 0.00000 0.000001071683 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 158972 > COC1=CC=C(NC(=O)NC2=CC=C(C=C2)C(C)C)C=C1 > f8341347affc4373 $$$$ 158973 ROtclserve11150011242D 0 0.00000 0.000001071689 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 158973 > CCN(C(=O)NC1=C(OC)C=CC=C1)C2=CC=CC=C2 > 0aa20c1df617b298 $$$$ 158974 ROtclserve11150011242D 0 0.00000 0.000001071695 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 158974 > 76393-37-8 > COC1=C(NC(=O)NC2=CC=C(C=C2)C(C)C)C=CC=C1 > dd38e25c0e71d5c5 $$$$ 158975 ROtclserve11150011242D 0 0.00000 0.000001071706 30 31 0 0 0 0 0 0 0 0 2 V2000 6.3301 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M CHG 2 1 1 8 -1 M END > 158975 > 93044-40-7 > OC1=C(C=NNC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O > c016d429d8fe3ad6 $$$$ 158976 ROtclserve11150011242D 0 0.00000 0.000001071708 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 158976 > FC1=CC=C(NC(=O)NC2CCCCC2)C=C1 > 7db1add0de03380c $$$$ 158977 ROtclserve11150011242D 0 0.00000 0.000001071714 43 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 158977 > CC(C)C1=CC=C(NC(=O)NC2CCCCC2)C=C1 > 546cc4d926de85b1 $$$$ 158978 ROtclserve11150011242D 0 0.00000 0.000001071737 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 158978 > O=C(NC1CCCCC1)OC2=C(C=CC=C2)C3=CC=CC=C3 > c5de2e6b9f95d1b9 $$$$ 158979 ROtclserve11150011242D 0 0.00000 0.00000117523 999-99-9 48 48 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3170 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 4.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 5.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 12 15 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M RAD 1 16 2 M END > 158979 > 999-99-9 > CCOC(=O)C1=CC=C(C=C1)N(CCC(=O)C[S](C)(C)=O)C(C)=O > b8d7f510aea178c6 $$$$ 158980 ROtclserve11150011242D 0 0.00000 0.000001071747 16 16 0 0 0 0 0 0 0 0 2 V2000 4.9483 2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.2071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.9672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4013 -2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8626 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8144 1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 3.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 158980 > CC(=O)NC1=NN=C(S1)[N+]([O-])=O > 1047e3988d4e0e7d $$$$ 158981 ROtclserve11150011242D 0 0.00000 0.000001071749 29 29 0 0 0 0 0 0 0 0 2 V2000 5.8144 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.4571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.2172 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4013 -3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1244 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5589 1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 158981 > 26907-60-8 > CCCN(CCC)C1=NN=C(S1)[N+]([O-])=O > 57040989f3fc3d71 $$$$ 158982 ROtclserve11150011242D 0 0.00000 0.000001071763 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 158982 > CNC(=O)NC1=C2C=CC=CC2=NN=N1 > d1b9ca75f8d35573 $$$$ 158983 ROtclserve11150011252D 0 0.00000 0.000001071765 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 158983 > O=C(NC1=CC=CC=C1)NC2=C3C=CC=CC3=NN=N2 > 82e36a99820ff1fe $$$$ 158984 ROtclserve11150011252D 0 0.00000 0.000001071766 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 158984 > CNC(=O)SC1=C2C=CC=CC2=NN=N1 > efdb6159f02ebea9 $$$$ 158985 ROtclserve11150011252D 0 0.00000 0.000001071769 25 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 158985 > CN(CC(O)=O)C(=S)C1=CC=CC=C1 > 776475ee8bc1dad9 $$$$ 158986 ROtclserve11150011252D 0 0.00000 0.000001071788 36 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 158986 > 7568-71-0 > CCOC(=O)CNCCN(CC)CC > 794e222589e0e031 $$$$ 158987 ROtclserve11150011252D 0 0.00000 0.000001071806 26 26 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 6 1 9 -1 M END > 158987 > 55687-28-0 > COC1=CC(=C(NCC(O)=O)C=C1)[N+]([O-])=O > fb4d8eb6598b640c $$$$ 158988 ROtclserve11150011252D 0 0.00000 0.000001071831 50 50 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 12 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 19 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M CHG 4 14 1 16 -1 17 1 21 -1 M END > 158988 > CCOC(=O)CN(CCN(CC)CC)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O > 0d44f10590d6f4cd $$$$ 158989 ROtclserve11150011252D 0 0.00000 0.000001071836 25 25 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 6 1 9 -1 M END > 158989 > 62573-36-8 > CC1=CC(=C(NCC(O)=O)C=C1)[N+]([O-])=O > 1a3d62cc58319f03 $$$$ 158990 ROtclserve11150011252D 0 0.00000 0.000001071849 31 32 0 0 0 0 0 0 0 0 1 V2000 6.3464 -0.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 2.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.5446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -0.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -1.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -4.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 -3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 10 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 158990 > CCOC(=O)CN1CC(=O)NC2=C1C=CC=C2 > bb2d7136fec37fcc $$$$ 158991 ROtclserve11150011252D 0 0.00000 0.000001071874 31 32 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.4806 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.9806 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158991 > NS(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)[N+]([O-])=O > c40c0ab0e8d1d956 $$$$ 158992 ROtclserve11150011252D 0 0.00000 0.000001071885 33 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -1.2758 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5282 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -2.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -2.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6796 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 2.7657 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -2.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -2.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -0.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 -0.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 -1.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 -0.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 -2.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -3.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -2.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 1.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 1 4 1 M END > 158992 > ClC1=CC=C2C(=C1)NC(=O)C[N+]23CCCCC3 > ca676e3356a0a290 $$$$ 158993 ROtclserve11150011252D 0 0.00000 0.00000117537 999-99-9 81 88 0 0 0 0 0 0 0 0 1 V2000 3.5000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9992 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8652 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8652 -0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6656 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6656 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0648 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4659 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6656 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4659 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0648 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2645 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2663 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4659 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9788 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2663 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2645 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9880 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2738 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2663 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3547 2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1266 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4399 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0907 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2670 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0641 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1286 0.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4659 -2.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0028 -1.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2645 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9675 1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4418 1.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6143 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3126 -0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2645 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9272 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8946 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5772 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4783 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4836 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7650 2.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9272 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0598 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7059 1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2563 1.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 10 11 1 0 0 0 0 17 21 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 37 42 1 0 0 0 0 41 43 1 0 0 0 0 39 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 4 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 29 63 1 0 0 0 0 31 64 1 0 0 0 0 33 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 45 78 1 0 0 0 0 46 79 1 0 0 0 0 47 80 1 0 0 0 0 47 81 1 0 0 0 0 M END > 158993 > 999-99-9 > NC1=CC(=C(C=C1)C2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O.O=C3CC4OCC=C5CN6CCC78C6CC5C4C7N3C9=C8C=CC=C9 > 6c0e9370846464aa $$$$ 158994 ROtclserve11150011252D 0 0.00000 0.00000117538 999-99-9 89 96 0 0 0 0 0 0 0 0 1 V2000 3.5000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8652 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7312 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7312 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9308 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3319 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3319 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9308 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1305 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1323 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3319 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8448 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1323 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1305 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3301 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8541 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1398 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1323 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2207 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9926 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3301 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3059 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9568 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1330 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9301 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9946 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3319 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7950 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1305 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8335 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3078 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4804 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1786 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1305 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7606 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4432 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7429 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3443 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3496 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6310 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9258 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5719 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1223 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8441 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0841 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0841 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8441 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 49 51 1 0 0 0 0 10 11 1 0 0 0 0 17 21 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 37 42 1 0 0 0 0 41 43 1 0 0 0 0 39 45 1 0 0 0 0 44 47 2 0 0 0 0 44 48 1 0 0 0 0 4 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 11 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 29 67 1 0 0 0 0 31 68 1 0 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 50 84 1 0 0 0 0 50 85 1 0 0 0 0 50 86 1 0 0 0 0 51 87 1 0 0 0 0 51 88 1 0 0 0 0 51 89 1 0 0 0 0 M END > 158994 > 999-99-9 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.NC8=CC(=C(C=C8)C9=C(C=C(N)C=C9)S(O)(=O)=O)S(O)(=O)=O > d223993fd2cf91be $$$$ 158995 ROtclserve11150011252D 0 0.00000 0.000001071935 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 158995 > COC1=C(I)C=CC(=C1)C > 6c3b4f658b555298 $$$$ 158996 ROtclserve11150011252D 0 0.00000 0.000001071936 23 23 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 158996 > 67396-77-4 > CC1=C(Cl)C(=C(C(=C1)C)[N+]([O-])=O)C > f0e2ba596b178244 $$$$ 158997 ROtclserve11150011252D 0 0.00000 0.000001071937 54 53 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > 158997 > CCCCC[CH](CCCCCCCCCC=C)C(O)=O > c0a8215f5821a800 $$$$ 158998 ROtclserve11150011252D 0 0.00000 0.000001071943 38 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > 158998 > CCCCCCC[CH](C(C)C)C(O)=O > 7061381c8f8f1335 $$$$ 158999 ROtclserve11150011252D 0 0.00000 0.000001071945 48 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 M END > 158999 > CCCCCCCCCCC[CH](CC=C)C(O)=O > b3398f1b319208e1 $$$$ 159000 ROtclserve11150011252D 0 0.00000 0.000001071951 55 55 0 0 0 0 0 0 0 0 1 V2000 2.8660 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3871 -4.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -4.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 -3.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -4.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -5.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 -5.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 -6.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 -6.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5948 -4.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 12 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 159000 > CCCCCCCCCCCC[CH]([CH]1CCC=C1)C(O)=O > 5e37d9c6f9f2c699 $$$$ 159001 ROtclserve11150011252D 0 0.00000 0.000001071957 58 59 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 4 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 M END > 159001 > OC(=O)[CH](CCCCC1CCCCC1)CCC2CCCCC2 > 34d1976577e19ea3 $$$$ 159002 ROtclserve11150011252D 0 0.00000 0.000001071958 56 55 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 M END > 159002 > 69848-19-7 > CCCCCCCCCC[CH](CCCCCC)C(O)=O > f8b8cf2f50b1235a $$$$ 159003 ROtclserve11150011252D 0 0.00000 0.000001071962 48 48 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 M END > 159003 > 7077-71-6 > CCCCCC[CH](CCC1CCCCC1)C(O)=O > 34d69de5f4db021e $$$$ 159004 ROtclserve11150011252D 0 0.00000 0.000001071965 39 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 159004 > 85211-26-3 > CCCC[CH](CC1CCCCC1)C(O)=O > 756d770867f0e92d $$$$ 159005 ROtclserve11150011252D 0 0.00000 0.000001071968 57 56 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 M END > 159005 > CCCCCC[CH](CCCCCCCCCC=C)C(O)=O > 02b185e6dfcd0997 $$$$ 159006 ROtclserve11150011252D 0 0.00000 0.000001071973 54 53 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > 159006 > CCCCCCCCCCCCC[CH](CC=C)C(O)=O > 075cfcc5fb549b86 $$$$ 159007 ROtclserve11150011252D 0 0.00000 0.000001071979 55 54 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 M END > 159007 > 93658-58-3 > CCCCCCCCCN(CCCC)CCCC > 54e5385c3be2fb97 $$$$ 159008 ROtclserve11150011252D 0 0.00000 0.000001071990 39 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > 159008 > CCC(NCC(C)C)NCC(C)C > c9cc9c35b0068c7c $$$$ 159009 ROtclserve11150011252D 0 0.00000 0.000001071998 49 49 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 M CHG 2 15 1 21 -1 M END > 159009 > CCCCN(CCCC)CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O > 25a57aaf047aaaea $$$$ 159010 ROtclserve11150011252D 0 0.00000 0.000001072012 44 44 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M CHG 2 14 1 20 -1 M END > 159010 > CCCCC(=C)CNCCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O > 14d1d500169117dc $$$$ 159011 ROtclserve11150011252D 0 0.00000 0.000001072030 46 46 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M CHG 2 14 1 20 -1 M END > 159011 > CCCN(CCC)CCCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O > d0573f23d21fc2c7 $$$$ 159012 ROtclserve11150011252D 0 0.00000 0.000001072042 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 159012 > CC[CH]1C[CH](C)C(=O)NC1=O > 6da333648e2d90a0 $$$$ 159013 ROtclserve11150011252D 0 0.00000 0.000001072053 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 159013 > 17684-12-7 > CC(C(O)=O)=C(C1=CC=CC=C1)C2=CC=CC=C2 > b7bafa543a9146dd $$$$ 159014 ROtclserve11150011252D 0 0.00000 0.000001072058 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 159014 > 33256-34-7 > CS(=O)(=O)NC1=CC=C(NS(C)(=O)=O)C=C1 > 031ef0b9cd2feb0b $$$$ 159016 ROtclserve11150011252D 0 0.00000 0.000001072070 15 15 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159016 > CC1=CC=CC(=[N+]1[O-])Br > b13b1ad91136459e $$$$ 159017 ROtclserve11150011252D 0 0.00000 0.000001072071 41 43 0 0 0 0 0 0 0 0 1 V2000 4.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 159017 > O=S(=O)(NC1=NC(=CC=C1)NS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3 > 4dd6a4f012c9de23 $$$$ 159018 ROtclserve11150011252D 0 0.00000 0.000001072080 29 30 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 1 9 1 M END > 159018 > 4589-24-6 > C[N+]1=CC=CC=C1NC(=O)C2=CC=CC=C2 > c1b5d86bf6091e50 $$$$ 159019 ROtclserve11150011252D 0 0.00000 0.000001072082 38 38 0 0 0 0 0 0 0 0 2 V2000 3.9507 0.3875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7169 1.0303 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3596 1.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 0.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159019 > 1781-70-0 > [O-][N+](=O)C1CCCCCCCCCCC1 > a933fa339b1f4c88 $$$$ 159020 ROtclserve11150011252D 0 0.00000 0.000001072093 26 27 0 0 0 0 0 0 0 0 1 V2000 5.5201 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 3.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 1.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 159020 > 77293-28-8 > COC1=CC=C(C=C1)N2C(=S)SC=C2C > d52a439cf1718033 $$$$ 159021 ROtclserve11150011252D 0 0.00000 0.000001072095 54 57 0 0 0 0 0 0 0 0 1 V2000 2.7639 -3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -0.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2746 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4028 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5048 1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 1.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 1.6211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 2.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 3.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 2.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 -1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 -1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -3.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -3.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -1.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 -2.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -2.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 -0.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -1.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -1.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -1.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 0.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 0.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 2.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 2.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 3.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 3.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 3.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 3.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 2.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 2.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 1.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 0.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -1.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -2.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 -1.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 12 23 2 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 8 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 159021 > 27223-90-1 > CCCCCN1C(=NC2=C1C3=CC=CC=C3C(=O)C2=O)CN4CCCCC4 > 5159acf5549aafa5 $$$$ 159022 ROtclserve11150011252D 0 0.00000 0.000001072096 22 22 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 159022 > CC1=C(C)C(C)(C)OC1=O > b64a29a5e61d0c54 $$$$ 159024 ROtclserve11150011252D 0 0.00000 0.000001072097 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4921 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9511 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 3.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 8 4 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 159024 > 90090-56-5 > CCOC(=O)C(=O)[CH]1CCNC1=O > c6f8b7b086f2efbe $$$$ 159025 ROtclserve11150011252D 0 0.00000 0.000001072121 13 13 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159025 > 15009-91-3 > [O-][N+](=O)C1=CC=CC=N1 > c0280d53045e43c9 $$$$ 159026 ROtclserve11150011252D 0 0.00000 0.000001072122 21 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 159026 > CC(CC(O)=O)=C(C)C(O)=O > 860e68aa00fcd4ae $$$$ 159027 ROtclserve11150011252D 0 0.00000 0.000001072142 57 58 0 0 0 0 0 0 0 0 1 V2000 6.9641 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 2.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 159027 > C[C](O)(CCCCCCC[C](C)(O)C1=CC=CC=C1)C2=CC=CC=C2 > 18bcab86739e0653 $$$$ 159028 ROtclserve11150011252D 0 0.00000 0.000001072146 41 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 159028 > 42467-13-0 > CC1=CC(=C(C=C1)[CH](O)C2=C(C)C=C(C)C=C2C)C > 1213c3a246110331 $$$$ 159029 ROtclserve11150011252D 0 0.00000 0.000001072149 97 98 0 0 0 0 0 0 0 0 1 V2000 20.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4631 -5.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3100 -5.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5369 -4.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0826 -4.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3923 -3.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9174 -4.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6077 -4.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5826 -3.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8923 -2.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4174 -3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1077 -4.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0826 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3923 -1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9174 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6077 -3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5826 -1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8923 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4174 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1077 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0826 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9174 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6077 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5826 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 4.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 3.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 4.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 4.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 4.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 3.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 5.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 13 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 0 0 0 0 24 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 25 87 1 0 0 0 0 27 88 1 0 0 0 0 28 89 1 0 0 0 0 29 90 1 0 0 0 0 30 91 1 0 0 0 0 31 92 1 0 0 0 0 33 93 1 0 0 0 0 34 94 1 0 0 0 0 35 95 1 0 0 0 0 36 96 1 0 0 0 0 37 97 1 0 0 0 0 M END > 159029 > 2873-59-8 > CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(C1=CC=CC=C1)C2=CC=CC=C2 > c4c044a5f5df2dfb $$$$ 159030 ROtclserve11150011252D 0 0.00000 0.000001072174 30 30 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 159030 > 7364-19-4 > CCC1=CC=C(C=C1)C(C)(C)C > f816dde90dab7e4c $$$$ 159031 ROtclserve11150011252D 0 0.00000 0.000001072195 30 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6139 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 159031 > 5883-96-5 > COC1=CC2=C(NC(=C2)C3=CC=CC=C3)C=C1 > 08f8732d017e7862 $$$$ 159032 ROtclserve11150011252D 0 0.00000 0.000001072197 24 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 159032 > 1741-84-0 > CCCSCC(C)C > 94ff6483acc7ae38 $$$$ 159033 ROtclserve11150011252D 0 0.00000 0.000001072222 36 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 159033 > 59973-08-9 > CCCCCCCCCSCC > f0759afbb20826c3 $$$$ 159034 ROtclserve11150011252D 0 0.00000 0.000001072223 27 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > 159034 > 1070-10-6 > CCCC[CH](CC)CO > 1803b3974216d714 $$$$ 159035 ROtclserve11150011252D 0 0.00000 0.000001072232 70 69 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 M END > 159035 > 79458-27-8 > CCCCCCCCCCCSSCCCCCCCCCCC > 1f0e06b6c34de535 $$$$ 159036 ROtclserve11150011252D 0 0.00000 0.000001072244 24 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 159036 > 10359-65-6 > CC(C)CSC(C)C > b808a5b98e29b080 $$$$ 159037 ROtclserve11150011252D 0 0.00000 0.000001072265 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 3 0 0 0 0 2 15 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 159037 > 24139-58-0 > NC(=O)C(=CC=CC1=CC=CC=C1)C#N > 7e0075db9de74e2a $$$$ 159038 ROtclserve11150011252D 0 0.00000 0.000001072268 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 159038 > 21521-51-7 > BrC1=CC(=C(I)C(=C1)Br)Br > 7e4b74f6d3d4358e $$$$ 159039 ROtclserve11150011252D 0 0.00000 0.000001072269 35 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 159039 > 70887-96-6 > COC(CN(C)CC(OC)OC)OC > ba6a07913d667432 $$$$ 159040 ROtclserve11150011252D 0 0.00000 0.000001072271 40 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 159040 > 91636-02-1 > CCCC(C)(C)SSC(C)(C)CCC > 2df6753cca0a936e $$$$ 159041 ROtclserve11150011252D 0 0.00000 0.000001072279 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 159041 > 13742-09-1 > CC(C)[CH](C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > c8a4c4b7488b621f $$$$ 159042 ROtclserve11150011252D 0 0.00000 0.000001072293 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 159042 > 40794-04-5 > COC1=C(C)C=CC(=C1)Cl > 4fe451e66f6c34e0 $$$$ 159043 ROtclserve11150011252D 0 0.00000 0.000001072294 38 40 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 1.3036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 2.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -4.0442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 4.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 4.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 1.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 17 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 159043 > CC1=C(C=CC=C1Cl)N2C(=O)C[CH](SC3=C(N)C=CC=C3)C2=O > d4fab4ad90f55e31 $$$$ 159044 ROtclserve11150011252D 0 0.00000 0.000001072315 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.7132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 1.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 159044 > 53514-43-5 > CCOC=C1SC(=S)N(C1=O)C2=C(C)C=CC=C2 > e0e1c1fa23136d44 $$$$ 159045 ROtclserve11150011252D 0 0.00000 0.000001072332 38 40 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.9946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8479 1.8036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 3.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.5442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 4.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 5.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -4.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -4.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 159045 > CC1=C(Cl)C=C(C=C1)N2C(=O)C[CH](SC3=C(N)C=CC=C3)C2=O > d1450c081120843d $$$$ 159046 ROtclserve11150011252D 0 0.00000 0.000001072349 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 159046 > 15867-07-9 > SC(=S)NC1=C2C=CC=CC2=CC=C1 > e3358ba5fe81dfc0 $$$$ 159047 ROtclserve11150011252D 0 0.00000 0.000001072353 31 32 0 0 0 0 0 0 0 0 1 V2000 4.8535 -0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 2.5410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.0797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 1.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 0.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 2.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 3.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9778 2.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 1.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 159047 > CCOC=C1SC(=S)N(CC2=CC=CC=C2)C1=O > 15d20612b9013339 $$$$ 159048 ROtclserve11150011252D 0 0.00000 0.000001072360 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 159048 > COC1=C(NC(=S)N(C)C)C=CC=C1 > 6e6af77bd573c493 $$$$ 159049 ROtclserve11150011252D 0 0.00000 0.000001072362 23 24 0 0 0 0 0 0 0 0 1 V2000 5.5201 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0093 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 159049 > 23522-37-4 > CC1=C(C=CC=C1)N2C(=O)CSC2=S > 0a176145473cf57a $$$$ 159050 ROtclserve11150011252D 0 0.00000 0.000001072366 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 11 14 1 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 159050 > 93429-26-6 > CCCN1CSC(=S)N(C1)CC2=CC=CC=C2 > 667b065c5922f58e $$$$ 159051 ROtclserve11150011252D 0 0.00000 0.000001072382 17 16 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 159051 > 2432-42-0 > CCSC(=O)CC > 5006a3aeca858ba8 $$$$ 159052 ROtclserve11150011252D 0 0.00000 0.000001072397 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 159052 > 25245-34-5 > COC1=CC(=C(OC)C=C1)Br > 06867f66cf850f40 $$$$ 159053 ROtclserve11150011252D 0 0.00000 0.000001072399 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 159053 > CC(=O)NC1=CC=C(C=CC(=O)C2=CC=C(Cl)C=C2)C=C1 > 43d228a6cf18d4c3 $$$$ 159054 ROtclserve11150011252D 0 0.00000 0.000001072406 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 159054 > 2204-33-3 > ClC1=CC=C(C=C1)C(=O)C=CC=CC2=CC=CC=C2 > 4af98a79958bf2b5 $$$$ 159055 ROtclserve11150011252D 0 0.00000 0.000001072408 54 55 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 12 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 159055 > 85-79-0 > CCCCOC1=CC(=C2C=CC=CC2=N1)C(=O)NCCN(CC)CC > 1815362cf01a5f8a $$$$ 159056 ROtclserve11150011252D 0 0.00000 0.000001072427 10 9 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 159056 > 22876-01-3 > ClNC(=N)C(Cl)(Cl)Cl > b6d174e7095b84e6 $$$$ 159057 ROtclserve11150011252D 0 0.00000 0.000001072434 21 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 1 5 1 0 0 0 0 5 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 159057 > 927-82-2 > CC(C)(N)COS(O)(=O)=O > 331c5c3ffa4b439e $$$$ 159058 ROtclserve11150011252D 0 0.00000 0.000001072458 27 26 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 159058 > 14199-83-8 > OC[CH](O)[CH](O)[CH](O)[CH](O)C[N+]([O-])=O > a14567748d8aff92 $$$$ 159059 ROtclserve11150011252D 0 0.00000 0.000001072459 22 23 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -0.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 M CHG 4 1 -1 2 1 10 1 12 -1 M END > 159059 > 16607-27-5 > [O-][N+](=O)C1=CC(=C2OCOCC2=C1)[N+]([O-])=O > 96de437d22689ce3 $$$$ 159060 ROtclserve11150011252D 0 0.00000 0.000001072460 22 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 159060 > 23270-55-5 > NC(=O)N(CCO)CCO > 18c88736f2c74d0e $$$$ 159061 ROtclserve11150011252D 0 0.00000 0.000001072484 29 31 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1665 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3902 2.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5424 2.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 159061 > 40728-69-6 > CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C(=O)O2 > 614e1c411c69e421 $$$$ 159062 ROtclserve11150011252D 0 0.00000 0.000001072485 29 31 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 2.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 2.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 159062 > CC1=C(C=CC=C1)C2=NC3=C(C=CC(=C3)Cl)C(=O)O2 > 3a9c901ce8a61243 $$$$ 159063 ROtclserve11150011252D 0 0.00000 0.000001072487 30 31 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M CHG 2 5 1 11 -1 M END > 159063 > 13736-61-3 > [O-][N+](=O)C1=CC=C(C=CC(=O)C2=CC=C(Cl)C=C2)C=C1 > c20a9b45d73885c8 $$$$ 159064 ROtclserve11150011252D 0 0.00000 0.000001072491 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 8 11 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 159064 > 19672-61-8 > ClC1=CC=C(C=C1)C(=O)C=CC2=CC=C(Br)C=C2 > 3e0378011399fe2c $$$$ 159065 ROtclserve11150011252D 0 0.00000 0.000001072493 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 7 11 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 159065 > 77153-27-6 > ClC1=CC=C(C=C1)C(=O)C=CC2=CC(=CC=C2)Br > 8e71c6da385ba54c $$$$ 159066 ROtclserve11150011252D 0 0.00000 0.000001072495 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 159066 > ClC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(Cl)C=C2)Cl > e196e3b0c045112d $$$$ 159067 ROtclserve11150011252D 0 0.00000 0.000001072497 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 159067 > 80143-72-2 > CC1=CC=C(CNC2=CC=C(F)C=C2)C=C1 > ce367a3c564eefc2 $$$$ 159068 ROtclserve11150011252D 0 0.00000 0.000001072511 33 35 0 0 0 0 0 0 0 0 1 V2000 3.5827 -1.4376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -3.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 1.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 0.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -0.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 3.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 1.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 2.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 159068 > 93427-59-9 > CC1=C(C=C(C=C1)N2CCOC2=O)N3CCOC3=O > 03415b895c93d358 $$$$ 159069 ROtclserve11150011252D 0 0.00000 0.000001072523 26 28 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 159069 > 7033-52-5 > ClC1=CC2=C(C=C1)C(=O)OC(=N2)C3=CC=CC=C3 > a8d0f37c775eb35b $$$$ 159070 ROtclserve11150011252D 0 0.00000 0.000001072524 38 40 0 0 0 0 0 0 0 0 1 V2000 6.3846 3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 2.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.0399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -3.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 3.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 2.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5484 0.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3945 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1643 1.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 -1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 -2.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 -1.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 21 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 159070 > 40728-74-3 > COC1=CC(=CC(=C1OC)OC)C2=NC3=C(C=CC=C3)C(=O)O2 > c68ddeac00dfadf3 $$$$ 159071 ROtclserve11150011252D 0 0.00000 0.000001072528 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 159071 > 18493-31-7 > COC1=CC(=C(C=CC(=O)C2=CC=C(Cl)C=C2)C=C1)OC > 0f67f4281e4ad09a $$$$ 159072 ROtclserve11150011252D 0 0.00000 0.000001072537 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 159072 > COC1=C(OC)C(=CC(=C1)C=NNC(C)=O)OC > 1aa0b594f38c71a8 $$$$ 159073 ROtclserve11150011252D 0 0.00000 0.000001072541 42 43 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 159073 > COC1=C(OC)C(=CC(=C1)C=NN2CCCCC2)OC > 53486a8a94e95b7b $$$$ 159074 ROtclserve11150011252D 0 0.00000 0.000001072547 33 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 159074 > COC1=C(OC)C(=CC(=C1)C=NN2C=NN=C2)OC > d22b5c870d1cf8b9 $$$$ 159075 ROtclserve11150011252D 0 0.00000 0.00000117617 999-99-9 20 29 0 0 0 0 0 0 0 0 3 V2000 7.1842 -0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 -0.2623 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.7642 0.1992 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 6.3441 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1842 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 1.4281 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.3969 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -0.6018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6985 -0.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -1.9219 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2754 0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 -1.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 0.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 5 5 -1 6 2 11 -1 13 1 17 -1 M RAD 1 5 2 M END > 159075 > 999-99-9 > [O-]C(=O)N[NH+]=C[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > 570e7ce87f9242cd $$$$ 159076 ROtclserve11150011252D 0 0.00000 0.000001072548 38 39 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -3.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -5.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -5.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 159076 > COC1=C(OC)C(=CC(=C1)C=NNC(=O)C2=CC=CS2)OC > c785bcda9f7542fa $$$$ 159077 ROtclserve11150011252D 0 0.00000 0.00000117619 999-99-9 28 38 0 0 0 0 0 0 0 0 3 V2000 9.0786 -0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3382 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6586 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2386 -0.2623 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 8.6586 0.1992 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 8.2386 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0786 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3382 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6586 1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 1.4281 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.2914 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 -0.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -0.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 -1.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 0.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 0.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 1.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 0.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -1.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 159077 > 999-99-9 > O=C(NN=C[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10)C%11=CC=CC=N%11 > 838dac26248e76db $$$$ 159078 ROtclserve11150011252D 0 0.00000 0.000001072554 40 42 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 159078 > COC1=C(C=NN2CCCCC2)C3=C(C=CC=C3)C=C1 > 19f27949b40d1173 $$$$ 159079 ROtclserve11150011252D 0 0.00000 0.000001072556 41 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 159079 > COC1=C(OC)C(=CC(=C1)C=NNC(=O)C2=CC=CC=C2)OC > 0a399e940dbff228 $$$$ 159080 ROtclserve11150011252D 0 0.00000 0.00000117622 999-99-9 30 41 0 0 0 0 0 0 0 0 3 V2000 9.1505 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4101 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7305 -1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0509 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3105 -0.2493 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 8.7305 0.2122 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 8.3105 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1505 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4101 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7305 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0509 1.4411 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.3632 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 -0.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 -0.2682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 1.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -1.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 0.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -1.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -1.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 1.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 159080 > 999-99-9 > O=C1N(C=NC2=C1C=CC=C2)N=C[C-]34C5=C6C7=C3[Fe++]456789%10%11[C-]%12C8=C9C%10=C%11%12 > b545e4b32c5ec6d6 $$$$ 159081 ROtclserve11150011252D 0 0.00000 0.00000117623 999-99-9 32 41 0 0 0 0 0 0 0 0 3 V2000 8.6866 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 -1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8466 -0.2072 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 8.2666 0.2543 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.8466 0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6866 0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.4832 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.8993 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -0.5467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -1.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -0.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 0.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 0.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -1.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 -2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -0.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -2.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -2.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -1.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 159081 > 999-99-9 > CC(C)(C)OC(=O)NN=C[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > 5ce8c99fa604dcc6 $$$$ 159082 ROtclserve11150011252D 0 0.00000 0.00000117624 999-99-9 23 33 0 0 0 0 0 0 0 0 3 V2000 7.0203 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 0.2611 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.6002 0.7226 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 6.1802 1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 2.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 1.9515 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.2330 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -1.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -0.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 -2.4452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 1.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 -1.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -0.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 0.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 16 17 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 159082 > 999-99-9 > S=C1NCC(N1)=C[C-]23C4=C5C6=C2[Fe++]3456789%10[C-]%11C7=C8C9=C%10%11 > 2381a63cb4e81465 $$$$ 159083 ROtclserve11150011252D 0 0.00000 0.000001072560 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 159083 > CC1=C(NC(=O)C=CC(O)=O)C=CC=C1Cl > be6757b77cfd2549 $$$$ 159084 ROtclserve11150011252D 0 0.00000 0.000001072562 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 159084 > ClC1=CC=C(C=NCCN=CC2=CC(=C(Cl)C=C2)Cl)C=C1Cl > 511713704834a4ce $$$$ 159085 ROtclserve11150011252D 0 0.00000 0.000001072587 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 159085 > 5961-59-1 > CNC1=CC=C(OC)C=C1 > d015013bebccd2c7 $$$$ 159086 ROtclserve11150011252D 0 0.00000 0.000001072589 36 37 0 0 0 0 0 0 0 0 1 V2000 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 159086 > 93330-34-8 > COC1=CC=CC(=C1OC)C=CC(=O)C2=CC=C(Cl)C=C2 > 7a16f260934287d5 $$$$ 159087 ROtclserve11150011252D 0 0.00000 0.000001072598 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 159087 > CC1=CC=C(CNC2=CC=C(I)C=C2)C=C1 > 5b5bad2aa0635087 $$$$ 159088 ROtclserve11150011252D 0 0.00000 0.000001072611 31 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 159088 > 69538-64-3 > ClC1=CC=C(C=C1)C(=O)C=CC2=CC3=C(OCO3)C=C2 > 5171a9e762127a61 $$$$ 159089 ROtclserve11150011252D 0 0.00000 0.000001072613 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 159089 > 15818-64-1 > CC1=CC=C(CNC2=CC=CC=C2)C=C1 > 1f129de0baf8819b $$$$ 159090 ROtclserve11150011252D 0 0.00000 0.000001072627 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 159090 > CC1=CC=C(CNC2=CC(=CC=N2)C)C=C1 > 82d883250ffd2e68 $$$$ 159091 ROtclserve11150011252D 0 0.00000 0.000001072649 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.0093 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 159091 > 56676-49-4 > COC1=C(C=CC=C1)N2C(=O)CSC2=S > 07da825b8838e205 $$$$ 159092 ROtclserve11150011252D 0 0.00000 0.000001072653 35 37 0 0 0 0 0 0 0 0 1 V2000 4.8255 1.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.9809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5358 1.1900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9714 2.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 4.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 4.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 2.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 159092 > NC1=C(S[CH]2CC(=O)N(C2=O)C3=C(Cl)C=CC=C3)C=CC=C1 > 1c791278f464c765 $$$$ 159093 ROtclserve11150011252D 0 0.00000 0.000001072675 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8090 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 159093 > OC(=O)C=CC(=O)NCC1=CC=CO1 > ce61bb17e7075a76 $$$$ 159094 ROtclserve11150011252D 0 0.00000 0.000001072695 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8380 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -0.7132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 1.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 159094 > CCOC=C1SC(=S)N(C1=O)C2=C(OC)C=CC=C2 > 9f258d4b745be9e2 $$$$ 159095 ROtclserve11150011252D 0 0.00000 0.000001072712 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.2132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.0469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -4.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -5.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -4.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 1.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 4.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 5.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 4.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 3.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 159095 > CCOC=C1SC(=S)N(C1=O)C2=CC(=CC=C2)OC > 74f36a976eab6d12 $$$$ 159096 ROtclserve11150011252D 0 0.00000 0.000001072736 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 159096 > CC1=CC=C(CNC2=CC=CN=C2)C=C1 > 861224b4bb1af953 $$$$ 159097 ROtclserve11150011252D 0 0.00000 0.000001072760 24 25 0 0 0 0 0 0 0 0 2 V2000 3.9732 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6573 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2543 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -1.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -2.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -1.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 1.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 2.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -2.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.6025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M CHG 1 2 1 M END > 159097 > 14968-74-2 > C[N+]12CCN(CC1)CC2 > 8b15956e3b608c86 $$$$ 159098 ROtclserve11150011252D 0 0.00000 0.000001072761 20 21 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 1.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 0.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 159098 > 32620-61-4 > O=C1C=CC(=O)N1CC2=CC=CO2 > d7c3ec420c0b56fd $$$$ 159099 ROtclserve11150011252D 0 0.00000 0.000001072774 24 25 0 0 0 0 0 0 0 0 1 V2000 5.5201 1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5093 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.7694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 159099 > 56676-53-0 > COC1=CC=CC(=C1)N2C(=O)CSC2=S > 96d75ea5c162f64c $$$$ 159100 ROtclserve11150011252D 0 0.00000 0.000001072783 38 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 159100 > 77779-37-4 > CCOC(=O)C(CNC1=CC=CC=C1)C(=O)OCC > 3423e0d43ad3677b $$$$ 159101 ROtclserve11150011252D 0 0.00000 0.000001072798 31 31 0 0 0 0 0 0 0 0 1 V2000 4.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 159101 > CCC[C](CCCl)(C#N)C1=CC=CC=C1 > bb715ffd4d846c6f $$$$ 159102 ROtclserve11150011252D 0 0.00000 0.000001072806 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 159102 > 84474-00-0 > CC1=CC=C(CNC2=CC(=C(C)C=C2)Cl)C=C1 > 214e03cd7f7b6d59 $$$$ 159103 ROtclserve11150011252D 0 0.00000 0.000001072823 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 159103 > ClC1=CC=C(C=C1)C(=O)C=CC2=C(Cl)C=CC=C2Cl > ffd302116bb347f0 $$$$ 159104 ROtclserve11150011252D 0 0.00000 0.000001072828 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 159104 > FC1=CC=C(C=C1)C=CC(=O)C2=CC=C(Cl)C=C2 > cac675b16d4b4cc1 $$$$ 159105 ROtclserve11150011252D 0 0.00000 0.000001072835 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 159105 > 57076-84-3 > ClC1=CC=C(C=C1)C(=O)C=CC2=C(Cl)C=C(Cl)C=C2 > 5f2e9386855336da $$$$ 159106 ROtclserve11150011252D 0 0.00000 0.000001072837 32 33 0 0 0 0 0 0 0 0 2 V2000 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 159106 > CC1=CC=C(CNC2=CC=C(C=C2)[N+]([O-])=O)C=C1 > 95ae4c018733ab9c $$$$ 159107 ROtclserve11150011252D 0 0.00000 0.000001072850 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 159107 > 19672-63-0 > CC1=CC=C(C=C1)C=CC(=O)C2=CC=C(Cl)C=C2 > ed25aa5570cb2db3 $$$$ 159108 ROtclserve11150011252D 0 0.00000 0.000001072854 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 159108 > 53118-46-0 > ClC1=CC=C(C=NN=CC2=CC(=C(Cl)C=C2)Cl)C=C1Cl > bb0f3a770a913ccd $$$$ 159109 ROtclserve11150011252D 0 0.00000 0.000001072858 23 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 159109 > 816-26-2 > CCC[CH](F)C(=O)OCC > 18127aa32f3e3849 $$$$ 159110 ROtclserve11150011252D 0 0.00000 0.000001072883 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 159110 > 38604-70-5 > CN(NC1=CC=CC=C1)C(C)=O > d231a3e5fccc683c $$$$ 159111 ROtclserve11150011252D 0 0.00000 0.000001072886 26 27 0 0 0 0 0 0 0 0 1 V2000 3.6470 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 2.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 0.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 0.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 1.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 2.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 159111 > 51226-14-3 > CC1(OCCO1)C2=CC(=CC=C2)N > e4f6d597bcefb777 $$$$ 159112 ROtclserve11150011252D 0 0.00000 0.000001072891 17 16 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 159112 > 71339-40-7 > CC(=O)C(C)=CC(O)=O > d6593cbb26619fa7 $$$$ 159113 ROtclserve11150011252D 0 0.00000 0.000001072894 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 159113 > 13067-19-1 > CC(=O)NC1=CC2=C(OCO2)C=C1 > 43e06aa3aa3b491d $$$$ 159114 ROtclserve11150011252D 0 0.00000 0.000001072896 24 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.0173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -1.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159114 > 19353-86-7 > [O-][N+](=O)C1=CC2=C(CCCC2)C=C1 > 6e064caaf52c8c0b $$$$ 159115 ROtclserve11150011252D 0 0.00000 0.000001072898 24 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -0.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -0.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159115 > 29809-14-1 > [O-][N+](=O)C1=C2CCCCC2=CC=C1 > 4eedf4c04bcb3432 $$$$ 159116 ROtclserve11150011252D 0 0.00000 0.000001072900 26 27 0 0 0 0 0 0 0 0 2 V2000 3.6470 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 2.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 0.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 0.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 1.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 2.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 7 1 12 -1 M END > 159116 > 51226-13-2 > CC1(OCCO1)C2=CC=CC(=C2)[N+]([O-])=O > 726e98964fd1b0af $$$$ 159117 ROtclserve11150011252D 0 0.00000 0.000001072905 20 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 159117 > 39622-79-2 > NC1=C(C=CC=C1C(O)=O)C(O)=O > 689368e5f14ef526 $$$$ 159118 ROtclserve11150011252D 0 0.00000 0.000001072907 31 32 0 0 0 0 0 0 0 0 1 V2000 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 159118 > 34068-01-4 > CC(=O)C1=CC(=CC=C1)OCC2=CC=CC=C2 > 98d37bc25eb95a36 $$$$ 159119 ROtclserve11150011252D 0 0.00000 0.000001072932 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 159119 > 34124-14-6 > NC1=C(CCC2=C(N)C=CC=C2)C=CC=C1 > 06d6348a3fd23d53 $$$$ 159120 ROtclserve11150011252D 0 0.00000 0.000001072955 19 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M CHG 4 1 -1 2 1 8 1 11 -1 M END > 159120 > 619-15-8 > CC1=CC(=CC=C1[N+]([O-])=O)[N+]([O-])=O > 535d1792bb05408f $$$$ 159121 ROtclserve11150011252D 0 0.00000 0.000001072957 17 17 0 0 0 0 0 0 0 0 2 V2000 3.0000 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M CHG 2 5 1 11 -1 M END > 159121 > 402-54-0 > [O-][N+](=O)C1=CC=C(C=C1)C(F)(F)F > bc6117738bffbaea $$$$ 159122 ROtclserve11150011252D 0 0.00000 0.000001072958 35 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 159122 > COC1=C(OC)C(=CC(=C1)C=NNC(=O)CC#N)OC > bae4aab408ec7607 $$$$ 159123 ROtclserve11150011252D 0 0.00000 0.000001072980 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 7 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 159123 > 68160-65-6 > COC1=CC(=CC(=C1OC)OC)C=C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3 > bbae5126d4e94a20 $$$$ 159124 ROtclserve11150011252D 0 0.00000 0.000001072988 38 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 159124 > 55508-76-4 > CCOC(=O)NN=CC1=CC(=C(OC)C(=C1)OC)OC > 17234f1d4fa4029d $$$$ 159125 ROtclserve11150011252D 0 0.00000 0.000001072995 44 44 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -4.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -3.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 15 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 159125 > COC1=C(OC)C(=CC(=C1)C=NNC(=O)OC(C)(C)C)OC > fbe0e5a14de68408 $$$$ 159126 ROtclserve11150011252D 0 0.00000 0.000001072997 41 42 0 0 0 0 0 0 0 0 2 V2000 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 159126 > COC1=C(OC)C(=CC(=C1)C=NNC2=C(C=CC=C2)[N+]([O-])=O)OC > 4dd440118e1ac640 $$$$ 159127 ROtclserve11150011252D 0 0.00000 0.000001073007 41 42 0 0 0 0 0 0 0 0 2 V2000 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > 159127 > COC1=C(OC)C(=CC(=C1)C=NNC2=CC=C(C=C2)[N+]([O-])=O)OC > 590b1da690366802 $$$$ 159128 ROtclserve11150011252D 0 0.00000 0.000001073011 40 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 159128 > COC1=C(OC)C(=CC(=C1)C=NNC(=S)NCC=C)OC > 5977c860cf70e620 $$$$ 159129 ROtclserve11150011252D 0 0.00000 0.000001073020 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 159129 > OC(=O)C1=C(OC2=C(C=CC=C2)C(O)=O)C=CC=C1 > 1db819fc482c9e88 $$$$ 159130 ROtclserve11150011252D 0 0.00000 0.000001073031 81 83 0 0 0 0 0 0 0 0 1 V2000 9.2619 -5.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -4.1633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -4.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -5.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -4.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -4.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.2973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4133 4.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7239 5.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7024 5.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0131 6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9916 6.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.1020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -5.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -6.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -6.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -5.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 -3.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2619 -3.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -3.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -0.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -0.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 0.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8359 2.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 2.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8555 1.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4488 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 3.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 3.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1447 2.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7379 3.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 4.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8210 4.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0271 4.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7034 6.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1101 5.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 4.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3163 5.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9925 7.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3993 6.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1195 6.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5983 6.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8638 7.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -5.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -7.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -7.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -5.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8819 -3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 10 32 1 0 0 0 0 27 32 1 0 0 0 0 4 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 1 36 1 0 0 0 0 2 37 2 0 0 0 0 2 38 1 0 0 0 0 5 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 38 81 1 0 0 0 0 M END > 159130 > CCCCCCCCCCCCCCCCN1C(SC2=C1C=CC=C2)=NN=CC3=C(C=CC=C3)S(O)(=O)=O > e8c88388e355f626 $$$$ 159131 ROtclserve11150011252D 0 0.00000 0.000001073051 26 26 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 159131 > 59670-21-2 > COC1=C(C=CC=C1)C=NNC(C)=O > e63b4ca2ce05d153 $$$$ 159132 ROtclserve11150011252D 0 0.00000 0.000001073053 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 159132 > 26513-20-2 > CCN(CC)C1=CC(=CC=C1)N > 35879be77b954e48 $$$$ 159133 ROtclserve11150011252D 0 0.00000 0.000001073071 41 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 159133 > 88-26-6 > CC(C)(C)C1=C(O)C(=CC(=C1)CO)C(C)(C)C > 32af60ec81684cf5 $$$$ 159134 ROtclserve11150011252D 0 0.00000 0.000001073087 13 13 0 0 0 0 0 0 0 0 1 V2000 4.5691 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > 159134 > 1072-67-9 > CC1=CC(=N)NO1 > 8425de88255e1014 $$$$ 159135 ROtclserve11150011252D 0 0.00000 0.000001073088 37 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 M END > 159135 > 7331-84-2 > CCCN([Si](C)(C)C)[Si](C)(C)C > 4885bc8aac87fb68 $$$$ 159136 ROtclserve11150011252D 0 0.00000 0.000001073100 40 41 0 0 0 0 0 0 0 0 1 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 159136 > 65609-75-8 > CCOC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(C)C=C2 > f41e33e0de034182 $$$$ 159137 ROtclserve11150011252D 0 0.00000 0.000001073107 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 159137 > 63740-01-2 > CCOC1=CC=C(C=C1)C=NN=CC2=CC=C(OCC)C=C2 > 157aa362430bddd3 $$$$ 159140 ROtclserve11150011252D 0 0.00000 0.00000117680 14221-10-4 29 30 0 0 0 0 0 0 0 0 3 V2000 5.5743 0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5962 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7872 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8749 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6994 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 7 9 2 0 0 0 0 11 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 8 1 -1 2 1 5 1 6 1 7 1 10 -1 12 -1 14 -1 M RAD 1 3 2 M END > 159140 > 14221-10-4 > CC1=[N+]([O-])[Cu]2([N+](=C1C)[O-])[N+](=C(C)C(=[N+]2[O-])C)[O-] > dba990e6c6dc196b $$$$ 159141 ROtclserve11150011252D 0 0.00000 0.00000117681 13478-93-8 29 30 0 0 0 0 0 0 0 0 2 V2000 5.5743 0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5962 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7872 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8749 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6994 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 7 9 2 0 0 0 0 11 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 8 1 -1 2 1 5 1 6 1 7 1 10 -1 12 -1 14 -1 M END > 159141 > 13478-93-8 > CC1=[N+]([O-])[Ni]2([N+](=C1C)[O-])[N+](=C(C)C(=[N+]2[O-])C)[O-] > 65a732d132e3d26e $$$$ 159142 ROtclserve11150011252D 0 0.00000 0.00000117682 35200-43-2 35 38 0 0 0 0 0 0 0 0 2 V2000 7.3697 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.4305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1545 -1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.0695 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1545 -2.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.5857 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3723 -1.0413 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7155 0.4305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5815 1.9305 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.1384 -0.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -2.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 2.7966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 2.7966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8194 -1.8349 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 2.8836 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7893 -2.0783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 -2.7966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8278 -0.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 0.7995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 0.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1545 -3.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 -2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -1.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -2.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 5 8 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 14 19 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 6 3 1 8 1 9 1 10 1 11 -1 19 -1 M END > 159142 > 35200-43-2 > CC1=[N+]2O[B-](F)(F)O[N+]3=C(C)C(=[N+]4O[B-](F)(F)O[N+](=C1C)[Ni]234)C > b4da52b49f197127 $$$$ 159143 ROtclserve11150011252D 0 0.00000 0.000001073112 22 24 0 0 0 0 0 0 0 0 1 V2000 2.2396 -1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 -1.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -2.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 3.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.3888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 -3.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -3.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 -2.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1987 -1.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 6 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 17 18 3 0 0 0 0 16 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 159143 > 40114-84-9 > O=C1C2=C(C=CC=C2)C3=C1N=C(C#N)C(=N3)C#N > 84a27f3a683c7318 $$$$ 159144 ROtclserve11150011252D 0 0.00000 0.000001073113 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8594 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1282 0.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.5343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -1.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -3.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -1.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 3.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 0.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 -0.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 159144 > 40448-94-0 > CCOC(=O)N1[CH](C=CC2=C1C=CC=C2)C(=N)NO > 60cee62f8be45cee $$$$ 159149 ROtclserve11150011252D 0 0.00000 0.000001073137 40 42 0 0 0 0 0 0 0 0 1 V2000 4.8479 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.2802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5691 -2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 4.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 5.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 5.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 5.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 4.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -5.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -0.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -0.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -2.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 0.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 1.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 4.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 6.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 6.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 5.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 3.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -4.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -5.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -6.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -5.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 5 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 159149 > 42468-58-6 > O=C1O[CH](COCC#CC2=CC=CC=C2)CN1C3=CC=CC=C3 > dd5aa3a920130566 $$$$ 159150 ROtclserve11150011252D 0 0.00000 0.000001073151 33 34 0 0 0 0 0 0 0 0 1 V2000 4.8479 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.3667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5691 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 1.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -0.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 0.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -1.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 1.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 2.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 5.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 5.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 4.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -4.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 159150 > 42468-56-4 > CC#CCOC[CH]1CN(C(=O)O1)C2=CC=CC=C2 > 9828ff2696639814 $$$$ 159151 ROtclserve11150011252D 0 0.00000 0.000001073170 43 45 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.4171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0933 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 1.1656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 3.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4364 3.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 -0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 1.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -1.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -1.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -0.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 0.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 3.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 4.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 4.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1073 2.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -2.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -3.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -4.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -4.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -4.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -4.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -3.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -2.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -2.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 1 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 159151 > 42468-57-5 > O=C1O[CH](COC2(CCCCC2)C#C)CN1C3=CC=CC=C3 > 4637518ef8e1d136 $$$$ 159156 ROtclserve11150011252D 0 0.00000 0.000001073184 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 2 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 159156 > CC(=O)NOCC1=CC=C(Cl)C=C1 > 025fb481703269fe $$$$ 159157 ROtclserve11150011252D 0 0.00000 0.000001073204 25 25 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 15 2 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 159157 > CC(=O)NOCC1=CC=C(C=C1)[N+]([O-])=O > 572ebb30940ba4c0 $$$$ 159158 ROtclserve11150011252D 0 0.00000 0.000001073226 15 15 0 0 0 0 0 0 0 0 1 V2000 3.9538 1.9239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 1.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 159158 > 88529-80-0 > CN1C=CC(=N1)CCl > 8a2efe2f6f2ebcbc $$$$ 159159 ROtclserve11150011252D 0 0.00000 0.000001073231 14 14 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 159159 > 41122-56-9 > O=NNC1=CC=CC=N1 > 524ace288fc6eef2 $$$$ 159161 ROtclserve11150011252D 0 0.00000 0.000001073233 71 74 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5426 3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 3.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 2.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5426 -0.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 0.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9405 3.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3181 4.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7005 3.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8625 0.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3220 -0.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 26 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > 159161 > CCCCOC1=C(C=CC(=C1OC)OC)C2=C(N)C(=NC(=C2C)C(O)=O)C3=NC4=C(C=C3)C(=O)C(=C(N)C4=O)OC > 2b188b30ec416999 $$$$ 159164 ROtclserve11150011252D 0 0.00000 0.000001073242 49 53 0 0 0 0 0 0 0 0 1 V2000 2.8660 -5.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.5932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 -2.5438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -1.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -0.2859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7523 0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 1.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4595 1.8816 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 8.2695 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9072 4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5005 5.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0883 5.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0828 5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4895 4.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9017 4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4840 4.7259 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.5121 4.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 3.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0459 1.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 2.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -1.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8361 6.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 6.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1539 3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 5.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 3.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 2.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 0.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -1.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 16 25 2 0 0 0 0 14 26 2 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 8 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 9 31 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 159164 > NC1=C2N=CN([CH]3CC[CH](CO[P](O)(=O)OC4=CNC5=C4C=C(I)C=C5)O3)C2=NC=N1 > 173d09c88bff5b96 $$$$ 159165 ROtclserve11150011252D 0 0.00000 0.000001073267 16 15 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 159165 > 17136-56-0 > N[CH](CNO)C(O)=O > 3814a76dbbac1d60 $$$$ 159166 ROtclserve11150011252D 0 0.00000 0.000001073292 20 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 7 1 0 0 0 0 5 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > 159166 > 626-88-0 > CC(C)CCCBr > e715b1236af35b25 $$$$ 159189 ROtclserve11150011252D 0 0.00000 0.00000117696 999-99-9 87 94 0 0 0 0 0 0 0 0 1 V2000 3.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8494 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7155 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7155 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9151 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9151 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1165 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8290 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1165 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3144 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8383 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1240 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1165 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2049 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9768 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3144 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2901 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9410 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7158 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1173 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9789 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7792 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8178 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2921 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4646 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1629 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7448 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4274 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7271 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3286 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3338 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6153 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9101 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5561 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1066 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8283 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0683 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0683 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8283 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 46 48 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 36 42 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 3 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 M END > 159189 > 999-99-9 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.CC8=CC(=C(C)N8C9=C(C=CC=C9)C(O)=O)C(O)=O > d20ca5e4811ba2e4 $$$$ 159190 ROtclserve11150011252D 0 0.00000 0.000001073308 32 33 0 0 0 0 0 0 0 0 1 V2000 2.9999 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7158 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 11 15 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 159190 > CC1=CC(=C(C)N1C2=C(C=CC=C2)C(O)=O)C(O)=O > 9d916d1aa968e217 $$$$ 159191 ROtclserve11150011252D 0 0.00000 0.00000117698 999-99-9 75 79 0 0 0 0 0 0 0 0 1 V2000 3.9732 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.4715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -0.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5869 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5869 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7209 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4530 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7209 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8549 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4530 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3469 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8549 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5869 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8549 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3469 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2530 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7209 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2530 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -1.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 3.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 3.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 3.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9669 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5869 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2069 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3397 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1649 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3179 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5449 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3397 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7887 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6089 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3689 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4109 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2578 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0309 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7887 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 2 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 22 25 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 0 0 0 0 38 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 6 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 34 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 159191 > 999-99-9 > CC1=NC2=C(C=CC=C2)C(=C1C3=C(C)C4=C(C=CC=C4)N=C3C)C.CC5(C)C6CCC5(CS(O)(=O)=O)C(=O)C6 > 439ee3cd263e09c2 $$$$ 159192 ROtclserve11150011252D 0 0.00000 0.000001073323 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8380 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 159192 > CC1=CC(=C(C)N1C2=CC(=CC=C2)C(O)=O)C(O)=O > 0198aef34a2d2acc $$$$ 159193 ROtclserve11150011252D 0 0.00000 0.000001073331 42 43 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 159193 > COC1=C(NC(=O)NC2=C(OC)C=CC=C2C)C(=CC=C1)C > 13079e616fcbaac6 $$$$ 159194 ROtclserve11150011252D 0 0.00000 0.00000117701 999-99-9 63 67 0 0 0 0 0 0 0 0 1 V2000 3.9732 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.4715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -0.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7209 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5869 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7209 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8549 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4530 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5869 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8549 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4530 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3469 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3469 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2530 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2530 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -1.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 3.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 3.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 3.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5869 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1840 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3918 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3397 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9889 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3397 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7887 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7887 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 33 35 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 21 24 1 0 0 0 0 27 30 1 0 0 0 0 29 32 1 0 0 0 0 34 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 6 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 159194 > 999-99-9 > CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2.C3=CC4=C(C=C3)N=C(C=C4)C5=CC6=C(C=CC=C6)N=C5 > 792837f3e2248b37 $$$$ 159195 ROtclserve11150011252D 0 0.00000 0.000001073340 12 11 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > 159195 > 7737-17-9 > CC(=O)CN > 8bea8e78b8005b6e $$$$ 159196 ROtclserve11150011252D 0 0.00000 0.000001073344 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5792 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.6467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 2.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0050 2.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 1.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8891 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 1.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1670 -1.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 -0.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 3.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4555 0.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 159196 > CC1=C(C(O)=O)C(=C(C)N1C2=C(C=CC=C2)C(O)=O)C(O)=O > 5e802035dc7000c3 $$$$ 159197 ROtclserve11150011252D 0 0.00000 0.000001073351 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3581 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 159197 > COC1=C(N2C(=CC(=C2C)C(O)=O)C)C(=CC=C1)C > a0853c06c874153d $$$$ 159198 ROtclserve11150011252D 0 0.00000 0.00000117705 999-99-9 96103 0 0 0 0 0 0 0 0 1 V2000 6.3581 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9475 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9475 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1471 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5482 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5482 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1471 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3468 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3486 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5482 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0611 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3486 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3468 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0704 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3561 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3486 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4370 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2089 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5222 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1730 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3493 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1464 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2109 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5482 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0113 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3468 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0498 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5241 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6966 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3949 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3468 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9769 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6595 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9592 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5606 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5659 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8473 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1421 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7882 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3386 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 49 51 1 0 0 0 0 5 8 2 0 0 0 0 17 19 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 37 42 1 0 0 0 0 41 43 1 0 0 0 0 39 45 1 0 0 0 0 44 47 2 0 0 0 0 44 48 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 29 74 1 0 0 0 0 31 75 1 0 0 0 0 33 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 47 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 50 91 1 0 0 0 0 50 92 1 0 0 0 0 50 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 51 96 1 0 0 0 0 M END > 159198 > 999-99-9 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.CC8=CC(=C(C)N8C9=C(C)C(=C(C)C=C9C)C(O)=O)C(O)=O > 3da898911cc25d6d $$$$ 159199 ROtclserve11150011252D 0 0.00000 0.000001073365 32 33 0 0 0 0 0 0 0 0 1 V2000 2.3222 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 1.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 0.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 1.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 4.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -4.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 159199 > CC1=CC(=C(C)N1C2=CC=C(C=C2)C(O)=O)C(O)=O > b79264bca6056ab6 $$$$ 159200 ROtclserve11150011252D 0 0.00000 0.000001073369 47 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 159200 > 51046-32-3 > ClC(C1CCCCC1)(C2CCCCC2)C3=CC=CC=C3 > 53a2b987d41867c1 $$$$ 159201 ROtclserve11150011252D 0 0.00000 0.000001073372 37 38 0 0 0 0 0 0 0 0 3 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 0.9999 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 10 34 1 0 0 0 0 15 35 1 0 0 0 0 21 36 1 0 0 0 0 26 37 1 0 0 0 0 M CHG 8 1 -1 2 1 7 1 9 -1 16 1 18 -1 19 1 25 -1 M CHG 4 28 1 30 -1 31 1 33 -1 M END > 159201 > OC(=O)C1=C(C=C(C(=C1[N+]([O-])=O)C2=C(C=C(C=C2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > ce0ee7c56ec25f85 $$$$ 159202 ROtclserve11150011252D 0 0.00000 0.000001073374 37 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 159202 > CC1=CC(=O)C(=C(C)N1C2=C3C=CC=CC3=CC=C2)C(O)=O > 9edbf96b615e9022 $$$$ 159203 ROtclserve11150011252D 0 0.00000 0.00000117710 999-99-9 79 83 0 0 0 0 0 0 0 0 1 V2000 5.6483 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8935 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8717 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2784 -0.6467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6148 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2729 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5103 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4809 0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9421 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9124 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6445 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5968 2.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 2.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3944 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9124 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6445 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4989 1.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2034 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5464 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1803 -2.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 2.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0224 1.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2871 0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7646 -0.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4813 -1.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3569 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4028 -0.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1814 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2545 3.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3755 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1814 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7698 0.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6434 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 -4.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 38 44 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 19 21 1 0 0 0 0 27 30 2 0 0 0 0 39 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 73 1 0 0 0 0 35 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 41 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 159203 > 999-99-9 > CC1=C(C(O)=O)C(=C(C)N1C2=C(C=CC=C2)C(O)=O)C(O)=O.OC(C3CC4CCN3CC4C=C)C5=C6C=CC=CC6=NC=C5 > 3730cd3ba75d9d63 $$$$ 159204 ROtclserve11150011252D 0 0.00000 0.000001073386 32 33 0 0 0 0 0 0 0 0 1 V2000 2.9999 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7158 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 11 15 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 159204 > CC1=CC(=C(C)N1C2=C(C=CC=C2)C(O)=O)C(O)=O > 9d916d1aa968e217 $$$$ 159205 ROtclserve11150011252D 0 0.00000 0.00000117712 999-99-9 82 89 0 0 0 0 0 0 0 0 1 V2000 3.5351 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5550 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5331 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9399 -0.6467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2763 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9344 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1717 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1423 0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6035 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2582 2.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9808 2.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0558 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1604 1.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8649 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2078 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -2.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 0.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -2.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -1.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 1.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 1.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6839 1.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9485 0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4261 -0.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1428 -1.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0184 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 -0.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8428 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9160 3.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0369 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8428 -3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4313 0.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -4.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 2 0 0 0 0 39 43 2 0 0 0 0 39 44 1 0 0 0 0 40 45 2 0 0 0 0 40 46 1 0 0 0 0 41 47 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 17 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 30 33 2 0 0 0 0 42 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 7 51 1 0 0 0 0 9 52 1 0 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 36 76 1 0 0 0 0 38 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 44 80 1 0 0 0 0 46 81 1 0 0 0 0 47 82 1 0 0 0 0 M END > 159205 > 999-99-9 > CC1=C(C(O)=O)C(=C(C)N1C2=C(C=CC=C2)C(O)=O)C(O)=O.O=C3CC4OCC=C5CN6CCC78C6CC5C4C7N3C9=C8C=CC=C9 > af30e284a2a8b524 $$$$ 159206 ROtclserve11150011252D 0 0.00000 0.000001073402 27 29 0 0 0 0 0 0 0 0 1 V2000 3.7817 -2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 0.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 3.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -0.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 159206 > 3919-49-1 > CC1=CC(=C2C=CC3=C(C=CC=C3)C2=N1)O > 1272c1f49f95cae3 $$$$ 159207 ROtclserve11150011252D 0 0.00000 0.00000117714 999-99-9 88 92 0 0 0 0 0 0 0 0 3 V2000 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.8444 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8444 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9784 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9784 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0125 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6044 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9784 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6679 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4550 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5948 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6044 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8444 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5105 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8019 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5105 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3746 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5430 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2425 3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2501 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8444 0.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4703 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4415 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1513 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4036 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5972 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4415 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0010 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1758 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6037 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1954 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5972 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2937 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1395 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0462 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9442 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5504 2.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7806 3.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9346 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0897 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8490 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 2 0 0 0 0 43 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 45 52 2 0 0 0 0 46 53 2 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 51 56 2 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 2 0 0 0 0 10 12 1 0 0 0 0 23 29 1 0 0 0 0 47 52 1 0 0 0 0 50 54 1 0 0 0 0 50 55 1 0 0 0 0 53 56 1 0 0 0 0 12 61 1 0 0 0 0 16 62 1 0 0 0 0 23 63 1 0 0 0 0 33 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 40 67 1 0 0 0 0 42 68 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 46 71 1 0 0 0 0 47 72 1 0 0 0 0 48 73 1 0 0 0 0 48 74 1 0 0 0 0 49 75 1 0 0 0 0 49 76 1 0 0 0 0 50 77 1 0 0 0 0 51 78 1 0 0 0 0 54 79 1 0 0 0 0 55 80 1 0 0 0 0 55 81 1 0 0 0 0 56 82 1 0 0 0 0 58 83 1 0 0 0 0 59 84 1 0 0 0 0 59 85 1 0 0 0 0 59 86 1 0 0 0 0 60 87 1 0 0 0 0 60 88 1 0 0 0 0 M CHG 8 1 1 2 -1 11 1 17 1 19 -1 20 1 22 1 25 -1 M CHG 4 27 -1 31 -1 34 1 36 -1 M END > 159207 > 999-99-9 > COC1=CC2=C(C=CN=C2C=C1)C(O)C3CC4CCN3CC4C=C.OC(=O)C5=C(C=C(C(=C5[N+]([O-])=O)C6=C(C(=C(C=C6[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 77c225a5658a2252 $$$$ 159208 ROtclserve11150011252D 0 0.00000 0.000001073409 41 42 0 0 0 0 0 0 0 0 1 V2000 6.3581 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 159208 > CC1=CC(=C(C)N1C2=C(C)C(=C(C)C=C2C)C(O)=O)C(O)=O > 7235506f34b11d9e $$$$ 159209 ROtclserve11150011252D 0 0.00000 0.000001073418 32 35 0 0 0 0 0 0 0 0 1 V2000 6.3981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4659 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4659 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 4 19 2 0 0 0 0 19 20 1 0 0 0 0 7 20 2 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 159209 > 612-81-7 > C1=CC=C2N=C(C=CC2=C1)C3=CC4=C(C=CC=C4)N=C3 > efa7e1d1bb979cb3 $$$$ 159210 ROtclserve11150011252D 0 0.00000 0.000001073420 44 47 0 0 0 0 0 0 0 0 1 V2000 2.9340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 3.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 4.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 3.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -3.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -4.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -3.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 159210 > CC1=CC(=C2C=CC=C(C)C2=N1)C3=C4C=CC=C(C)C4=NC(=C3)C > a6517fa47c9b8176 $$$$ 159211 ROtclserve11150011252D 0 0.00000 0.000001073422 44 47 0 0 0 0 0 0 0 0 1 V2000 7.2641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4659 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4659 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 159211 > CC1=NC2=CC=CC=C2C(=C1C3=C(C)C4=C(C=CC=C4)N=C3C)C > d51135ef7f8d1e46 $$$$ 159212 ROtclserve11150011252D 0 0.00000 0.000001073424 40 41 0 0 0 0 0 0 0 0 3 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 21 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 10 37 1 0 0 0 0 15 38 1 0 0 0 0 24 39 1 0 0 0 0 29 40 1 0 0 0 0 M CHG 8 1 -1 2 1 7 1 9 -1 16 1 18 -1 25 1 28 -1 M CHG 4 31 1 33 -1 34 1 36 -1 M END > 159212 > OC(=O)C1=C(C=C(C(=C1[N+]([O-])=O)C2=C(C=C(C(=C2[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > ecdad19fba07718d $$$$ 159213 ROtclserve11150011252D 0 0.00000 0.00000117720 999-99-9 87 94 0 0 0 0 0 0 0 0 3 V2000 3.5351 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9758 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8418 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4399 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.3059 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1719 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3059 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4399 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7078 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.1719 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3059 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.1719 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7078 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8029 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 0.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -2.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -1.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 1.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 1.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9768 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1709 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8428 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 2 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 2 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 39 48 2 0 0 0 0 42 49 2 0 0 0 0 42 50 1 0 0 0 0 45 51 2 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 46 54 2 0 0 0 0 47 55 2 0 0 0 0 47 56 1 0 0 0 0 53 57 2 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 17 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 35 37 1 0 0 0 0 48 54 1 0 0 0 0 4 62 1 0 0 0 0 4 63 1 0 0 0 0 5 64 1 0 0 0 0 7 65 1 0 0 0 0 9 66 1 0 0 0 0 11 67 1 0 0 0 0 13 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 16 72 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 20 76 1 0 0 0 0 20 77 1 0 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 23 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 37 84 1 0 0 0 0 41 85 1 0 0 0 0 48 86 1 0 0 0 0 58 87 1 0 0 0 0 M CHG 8 26 1 27 -1 36 1 42 1 44 -1 45 1 47 1 50 -1 M CHG 4 52 -1 56 -1 59 1 61 -1 M END > 159213 > 999-99-9 > OC(=O)C1=C(C=C(C(=C1[N+]([O-])=O)C2=C(C(=C(C=C2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O.O=C3CC4OCC=C5CN6CCC78C6CC5C4C7N3C9=C8C=CC=C9 > 1d6a132ec4dfc46a $$$$ 159214 ROtclserve11150011252D 0 0.00000 0.000001073436 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 159214 > 7120-25-4 > CC1=C(C)C(=C2C=CC=CC2=N1)C(O)=O > 48a37fb787008f1d $$$$ 159215 ROtclserve11150011252D 0 0.00000 0.000001073438 38 39 0 0 0 0 0 0 0 0 1 V2000 2.3222 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -4.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -4.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -0.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 0.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 2.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 4.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 5.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 5.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 4.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 3.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -4.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 159215 > CCOC(=O)C1=C(C)N(C(=C1)C)C2=CC=C(C=C2)C(O)=O > 31fde2aac6d34eb2 $$$$ 159216 ROtclserve11150011252D 0 0.00000 0.00000117723 999-99-9 79 86 0 0 0 0 0 0 0 0 1 V2000 3.5351 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2980 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2491 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0581 0.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5581 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8671 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0581 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5581 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8181 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1920 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9241 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 2.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3770 3.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1920 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9241 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0581 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0581 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1920 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9241 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 0.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -2.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -1.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 1.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 1.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1064 1.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 0.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4896 0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9225 2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6266 0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4078 0.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0097 1.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6551 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4610 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0126 4.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6551 -2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4610 -2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9241 -4.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 17 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 30 33 2 0 0 0 0 40 41 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 159216 > 999-99-9 > CC1=CC(=C(C)N1C2=CC=C(C=C2)C(O)=O)C(O)=O.O=C3CC4OCC=C5CN6CCC78C6CC5C4C7N3C9=C8C=CC=C9 > 4622a60dd8dddf51 $$$$ 159217 ROtclserve11150011252D 0 0.00000 0.00000117724 999-99-9 87 94 0 0 0 0 0 0 0 0 3 V2000 3.5351 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9758 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8418 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4399 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.3059 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1719 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3059 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4399 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7078 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.1719 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3059 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.1719 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3059 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7078 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8029 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 0.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -2.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -1.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 1.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 1.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9768 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1709 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8428 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 2 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 2 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 39 48 2 0 0 0 0 42 49 2 0 0 0 0 42 50 1 0 0 0 0 45 51 2 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 46 54 2 0 0 0 0 47 55 2 0 0 0 0 47 56 1 0 0 0 0 53 57 2 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 17 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 35 37 1 0 0 0 0 48 54 1 0 0 0 0 4 62 1 0 0 0 0 4 63 1 0 0 0 0 5 64 1 0 0 0 0 7 65 1 0 0 0 0 9 66 1 0 0 0 0 11 67 1 0 0 0 0 13 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 16 72 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 20 76 1 0 0 0 0 20 77 1 0 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 23 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 37 84 1 0 0 0 0 41 85 1 0 0 0 0 48 86 1 0 0 0 0 58 87 1 0 0 0 0 M CHG 8 26 1 27 -1 36 1 42 1 44 -1 45 1 47 1 50 -1 M CHG 4 52 -1 56 -1 59 1 61 -1 M END > 159217 > 999-99-9 > OC(=O)C1=C(C=C(C(=C1[N+]([O-])=O)C2=C(C(=C(C=C2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O.O=C3CC4OCC=C5CN6CCC78C6CC5C4C7N3C9=C8C=CC=C9 > 1d6a132ec4dfc46a $$$$ 159218 ROtclserve11150011252D 0 0.00000 0.00000117725 999-99-9 87 94 0 0 0 0 0 0 0 0 1 V2000 3.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8494 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7155 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7155 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9151 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9151 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1165 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8290 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1165 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3144 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8383 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1240 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1165 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2049 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9768 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3144 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2901 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9410 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7158 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1173 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9789 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3162 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7792 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8178 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2921 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4646 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1629 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7448 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4274 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7271 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3286 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3338 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6153 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9101 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5561 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1066 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8283 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0683 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0683 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8283 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 46 48 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 36 42 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 3 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 M END > 159218 > 999-99-9 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.CC8=CC(=C(C)N8C9=C(C=CC=C9)C(O)=O)C(O)=O > d20ca5e4811ba2e4 $$$$ 159219 ROtclserve11150011252D 0 0.00000 0.000001073458 29 30 0 0 0 0 0 0 0 0 1 V2000 2.3222 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 159219 > 3807-56-5 > CC1=CC(=C(C)N1C2=CC=CC=C2)C(O)=O > b6f8c59f77afc351 $$$$ 159220 ROtclserve11150011252D 0 0.00000 0.000001073460 29 30 0 0 0 0 0 0 0 0 1 V2000 2.9999 -1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 2.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 1.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 0.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 0.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7158 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 159220 > 92028-57-4 > CC1=CC=C(C)N1C2=C(C=CC=C2)C(O)=O > 0dbd4c37ee34e540 $$$$ 159221 ROtclserve11150011252D 0 0.00000 0.00000117728 1567-42-6 42 43 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6810 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6810 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1300 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1300 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 9 11 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 159221 > 1567-42-6 > CC1=CC2=C(C=CC=C2)N=C1C.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > cb872a3ae3bc53e9 $$$$ 159223 ROtclserve11150011252D 0 0.00000 0.000001073466 19 19 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 159223 > 57338-76-8 > CC1=CC(=C(C)N1)C(O)=O > 9334c60c599c0c10 $$$$ 159224 ROtclserve11150011252D 0 0.00000 0.000001073468 92 97 0 0 0 0 0 0 0 0 1 V2000 6.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4749 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4749 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 4 37 1 0 0 0 0 37 38 2 0 0 0 0 7 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 M END > 159224 > C1CCC(CC1)C(C2CCCCC2)(C3=CC=CC=C3)C(C4CCCCC4)(C5CCCCC5)C6=CC=CC=C6 > 646107a24474412b $$$$ 159225 ROtclserve11150011252D 0 0.00000 0.000001073469 32 33 0 0 0 0 0 0 0 0 1 V2000 2.3222 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -0.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -0.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 159225 > CC1=CC(=C(C)N1C2=C(C)C=CC=C2)C(O)=O > 889a79bbbe8dc86f $$$$ 159226 ROtclserve11150011252D 0 0.00000 0.000001073473 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 159226 > CC1=CC(=O)C(=C(C)N1C2=C(C)C=CC=C2)C(Cl)=O > 73ad3524803099f3 $$$$ 159227 ROtclserve11150011252D 0 0.00000 0.000001073479 28 28 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M CHG 4 7 1 10 -1 16 1 18 -1 M END > 159227 > 55610-37-2 > CC1=C(C(O)=O)C(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C > 9048bd3547bca470 $$$$ 159228 ROtclserve11150011252D 0 0.00000 0.00000117734 999-99-9 79 86 0 0 0 0 0 0 0 0 1 V2000 3.5351 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8138 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7648 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0738 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4861 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0738 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3339 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4915 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8928 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7078 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4399 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 0.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -2.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -1.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 1.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 1.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6222 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2241 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0054 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4383 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1423 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9236 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5255 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1709 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9768 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5284 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9768 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 17 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 30 33 2 0 0 0 0 40 42 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 159228 > 999-99-9 > CC1=CC(=C(C)N1C2=CC(=CC=C2)C(O)=O)C(O)=O.O=C3CC4OCC=C5CN6CCC78C6CC5C4C7N3C9=C8C=CC=C9 > f0286c4234f59f2b $$$$ 159229 ROtclserve11150011252D 0 0.00000 0.00000117735 1567-43-7 42 43 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9282 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3082 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5482 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6810 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6810 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1300 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1300 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 9 11 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 159229 > 1567-43-7 > CC1=CC(=C2C=CC=CC2=N1)C.OC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 37a83e108add3eff $$$$ 159230 ROtclserve11150011252D 0 0.00000 0.00000117736 999-99-9 87 94 0 0 0 0 0 0 0 0 1 V2000 2.8380 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7592 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6253 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6253 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4256 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4256 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2260 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4256 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2260 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2260 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7388 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7481 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0338 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8866 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1999 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8508 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0271 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8242 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8887 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2260 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7629 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7276 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2019 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3744 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0727 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6546 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3372 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6369 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2384 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2436 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5251 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8199 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4659 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0164 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9782 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 46 48 1 0 0 0 0 5 8 2 0 0 0 0 15 17 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 36 42 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 13 58 1 0 0 0 0 15 59 1 0 0 0 0 17 60 1 0 0 0 0 19 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 M END > 159230 > 999-99-9 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.CC8=CC(=C(C)N8C9=CC(=CC=C9)C(O)=O)C(O)=O > 4e05660d625e6a3f $$$$ 159231 ROtclserve11150011252D 0 0.00000 0.000001073507 34 35 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 4 15 1 17 -1 22 1 24 -1 M END > 159231 > CC1=C(C=C(C=C1[N+]([O-])=O)C(=O)C2=C(C=CC=C2)C(O)=O)[N+]([O-])=O > 5e895b80a8a88033 $$$$ 159232 ROtclserve11150011252D 0 0.00000 0.000001073518 69 69 0 0 0 0 0 0 0 0 1 V2000 6.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -1.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 -1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 M END > 159232 > CCCC[CH](C(=O)OCC)C(CCC1CCCCC1)(C(=O)OCC)C(=O)OCC > 89e94e4df4cfcfca $$$$ 159233 ROtclserve11150011252D 0 0.00000 0.000001073522 17 17 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159233 > CC1=CC(=C(I)C(=C1)Br)[N+]([O-])=O > 697e2de7d44c8c30 $$$$ 159234 ROtclserve11150011252D 0 0.00000 0.000001073523 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.2057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.8264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 0.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 3.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 3.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 2.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 2.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 0.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3594 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 159234 > 47038-49-3 > CC1=CC(=C(F)C(=C1N)C2=C(F)C(=CC(=C2N)C)C)C > 390f46bff825589d $$$$ 159235 ROtclserve11150011252D 0 0.00000 0.000001073526 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 159235 > CC(=O)OC1=C(F)C(=CC(=C1N)C)C > 5249647608d23b68 $$$$ 159236 ROtclserve11150011252D 0 0.00000 0.000001073528 19 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159236 > 34648-99-2 > CC1=CC(=C(C=C1N)[N+]([O-])=O)Cl > c025e5bb8c32412a $$$$ 159237 ROtclserve11150011252D 0 0.00000 0.000001073530 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 159237 > 320-79-6 > OC(=O)C1=C(F)C(=C(F)C(=C1)C(O)=O)I > 2fa986930e66ecd6 $$$$ 159238 ROtclserve11150011252D 0 0.00000 0.000001073533 32 33 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.9095 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4095 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 0.6166 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4947 1.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -0.2897 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2696 -1.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0289 -1.3288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -0.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 1.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 2.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 2.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 1.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 1.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 0.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M CHG 4 1 -1 2 1 18 1 20 -1 M END > 159238 > 55153-02-1 > CC1=C(C(=CC=C1)[N+]([O-])=O)C2=C(C=CC=C2C)[N+]([O-])=O > 91a360e36cbbf072 $$$$ 159239 ROtclserve11150011252D 0 0.00000 0.000001073536 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 159239 > 440-55-1 > CC1=CC(=C(N)C(=C1F)[Hg]I)Cl > c3202bb7f4d41d5c $$$$ 159240 ROtclserve11150011252D 0 0.00000 0.000001073538 20 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 159240 > 69383-60-4 > CC1=CC(=C(Br)C=C1N)C > 226ed89de4cdea29 $$$$ 159241 ROtclserve11150011252D 0 0.00000 0.000001073539 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.2057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.8264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 0.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 3.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 3.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 2.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 2.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 0.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3594 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 159241 > 47038-50-6 > CC1=CC(=C(F)C(=C1N)C2=C(F)C(=CC(=C2N)C)C)C > 390f46bff825589d $$$$ 159242 ROtclserve11150011252D 0 0.00000 0.000001073542 64 66 0 0 0 0 0 0 0 0 1 V2000 5.3661 2.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 2.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 2.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 2.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 -1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 2.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4221 1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5062 1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8862 2.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 2.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -3.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 -4.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 -5.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -5.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2181 -5.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -1.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 4.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 5.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 5.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 3.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 3.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 2 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 159242 > COCC(=O)OC1=CC(=C(OC(=O)COC)C(=C1)C2=C(C)C=C(C)C=C2)C3=C(C)C=C(C)C=C3 > f135d0765513ce18 $$$$ 159243 ROtclserve11150011252D 0 0.00000 0.000001073560 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 159243 > CC1=CC(=C(N)C(=C1)C)Br > 8f0ada2c75ce25a3 $$$$ 159244 ROtclserve11150011252D 0 0.00000 0.000001073561 22 22 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 10 -1 M END > 159244 > 361-43-3 > CC1=C(C(=C(C(=C1F)Br)[N+]([O-])=O)C)[N+]([O-])=O > 75739e9d488291a9 $$$$ 159245 ROtclserve11150011252D 0 0.00000 0.000001073563 29 28 0 0 0 0 0 0 0 0 2 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 2 8 -1 9 1 M END > 159245 > CC1=CC(=C(C=C1N)[N+]([O-])=O)C.OS(O)(=O)=O > c0b1d2215cc91aac $$$$ 159246 ROtclserve11150011252D 0 0.00000 0.000001073564 42 43 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2517 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 3.2464 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6241 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 4.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 3.4200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6393 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.0197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 2.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 0.2589 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6306 0.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 -0.7259 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3594 1.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 1.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 3.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 3.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 2.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M CHG 8 1 -1 2 1 13 1 15 -1 20 1 23 -1 28 1 30 -1 M END > 159246 > 567-81-7 > CC1=C(F)C(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C2=C(F)C(=C(C(=C2[N+]([O-])=O)C)[N+]([O-])=O)C > a7ef8c41bfb9eb61 $$$$ 159247 ROtclserve11150011252D 0 0.00000 0.000001073565 20 20 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159247 > CC1=C(F)C(=C(Br)C(=C1[N+]([O-])=O)C)Br > 721a6a94cb031708 $$$$ 159248 ROtclserve11150011252D 0 0.00000 0.000001073567 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 159248 > CC1=C(N)C(=C(F)C(=C1)C)[Hg]Br > 68351f493e9abf6f $$$$ 159249 ROtclserve11150011252D 0 0.00000 0.000001073568 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 159249 > 444-02-0 > CC1=CC(=C(F)C(=C1N)Br)C > 447ca81b7289c465 $$$$ 159250 ROtclserve11150011252D 0 0.00000 0.000001073569 20 20 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159250 > CC1=C(F)C(=C(Br)C(=C1[N+]([O-])=O)C)I > 751f61c64e185017 $$$$ 159251 ROtclserve11150011252D 0 0.00000 0.000001073571 24 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 2 15 2 0 0 0 0 1 4 1 0 0 0 0 4 7 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 159251 > CC(=O)O[Hg]C1=C(F)C(=CC(=C1N)Cl)C > ddf7b1c43fc65b1c $$$$ 159252 ROtclserve11150011252D 0 0.00000 0.000001073577 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 2 14 2 0 0 0 0 5 13 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 159252 > 389-46-8 > CC(=O)NC1=C(Br)C(=C(C)C=C1C)F > 9406eb234d663d47 $$$$ 159253 ROtclserve11150011252D 0 0.00000 0.000001073580 42 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.0197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 2.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 3.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 0.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 3.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 3.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 2.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 3.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 3.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 0.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 -0.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3594 1.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 1.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 159253 > 434-91-3 > CC1=C(N)C(=C(F)C(=C1N)C2=C(F)C(=C(N)C(=C2N)C)C)C > ac294edf3d7ea40a $$$$ 159254 ROtclserve11150011252D 0 0.00000 0.000001073581 32 33 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.9823 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4823 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -1.2411 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 3.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 3.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 4.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.0498 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 0.5439 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4947 1.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -0.3624 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 1.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 4.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 2.6381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 6 13 1 0 0 0 0 22 23 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 4 1 -1 2 1 24 1 26 -1 M END > 159254 > OC(=O)C1=CC(=C(C(=C1)Br)C2=C(C=C(C=C2Br)C(O)=O)[N+]([O-])=O)[N+]([O-])=O > e5ab2552acf34e88 $$$$ 159255 ROtclserve11150011252D 0 0.00000 0.000001073586 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 10 -1 M END > 159255 > CC1=C(N)C=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O > 0b4f281538503aa6 $$$$ 159256 ROtclserve11150011252D 0 0.00000 0.000001073590 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 159256 > 18931-78-7 > CC(=O)NC1=C(Cl)C=C(C)C=C1 > 60ce8d8158e958a8 $$$$ 159257 ROtclserve11150011252D 0 0.00000 0.000001073592 46 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 1 5 1 0 0 0 0 6 18 1 0 0 0 0 2 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 159257 > CC1=CC(=C(C=C1)C2=C(Br)C(=C(C(=C2O)Br)C3=C(C)C=C(C)C=C3)O)C > 8870869d8df9eca6 $$$$ 159258 ROtclserve11150011252D 0 0.00000 0.000001073597 72 71 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0946 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4746 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 2 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 M END > 159258 > CCCCCCCCC=CCCCCCCCCCCCCCCBr > b3649d8622536b14 $$$$ 159259 ROtclserve11150011252D 0 0.00000 0.000001073620 66 65 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3626 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7426 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 M END > 159259 > CCCCCCCCC=CCCCCCCCCCCCCBr > 4329301b0c1a2c59 $$$$ 159260 ROtclserve11150011252D 0 0.00000 0.000001073644 42 41 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 159260 > 29780-00-5 > COC(=O)CCCCCCCCCCC=C > 7f5afb540a64f1bb $$$$ 159261 ROtclserve11150011252D 0 0.00000 0.000001073650 33 32 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 159261 > 34957-73-8 > COC(=O)CCCCCCCCO > 1da2b9b1e95eda58 $$$$ 159262 ROtclserve11150011252D 0 0.00000 0.000001073654 48 47 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 M END > 159262 > CCCC[CH](O)CCCCCCCCCC(O)=O > ec5a549614593915 $$$$ 159263 ROtclserve11150011252D 0 0.00000 0.000001073661 40 42 0 0 0 0 0 0 0 0 2 V2000 3.0981 1.0673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0981 1.0673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1546 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8494 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6432 2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6927 2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 3.2987 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3114 -0.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4388 0.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1047 2.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -1.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8512 -1.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4545 -0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 25 26 1 0 0 0 0 19 26 1 0 0 0 0 22 24 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159263 > COC1=C(C=C(Br)C=C1)[CH]2OC(=O)C3=C(OC)C(=CC(=C23)[N+]([O-])=O)OC > 30d55905ad0f6122 $$$$ 159264 ROtclserve11150011252D 0 0.00000 0.000001073667 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.0673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1546 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8494 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6432 2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6927 2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 3.2987 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3114 -0.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4388 0.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1047 2.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -1.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8512 -1.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4545 -0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 20 22 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 159264 > COC1=C(C=C(Br)C=C1)[CH]2OC(=O)C3=C(OC)C(=CC(=C23)N)OC > c26c0f3a58321a71 $$$$ 159265 ROtclserve11150011252D 0 0.00000 0.000001073674 27 27 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 2 8 1 11 -1 M END > 159265 > 74432-20-5 > COC1=C(OC)C(=C(C=O)C(=C1)[N+]([O-])=O)C(O)=O > 6024c13b2d4ab1c5 $$$$ 159266 ROtclserve11150011252D 0 0.00000 0.000001073684 30 31 0 0 0 0 0 0 0 0 1 V2000 2.2321 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 159266 > 379-34-0 > CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(O)C=C2 > 8b63d88b3a98b15c $$$$ 159267 ROtclserve11150011252D 0 0.00000 0.000001073694 58 60 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 -0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 0.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 159267 > CC1=C2C(=CC=C1)NC(=O)CCCCCCCCC(=O)NC3=C2C(=CC=C3)C > eb23ee43a6aa9d83 $$$$ 159268 ROtclserve11150011252D 0 0.00000 0.000001073697 52 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 -0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 4 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 159268 > O=C1CCCCCCCCC(=O)NC2=C(C=CC=C2)C3=C(N1)C=CC=C3 > bad80f4036a4f4b2 $$$$ 159269 ROtclserve11150011252D 0 0.00000 0.000001073700 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 15 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 18 27 1 0 0 0 0 21 28 1 0 0 0 0 M END > 159269 > OC(=O)C1=C(Cl)C=C(Cl)C(=C1Cl)C2=C(Cl)C=C(Cl)C(=C2Cl)C(O)=O > 9d26ea3580b41aba $$$$ 159270 ROtclserve11150011252D 0 0.00000 0.000001073706 32 33 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 18 30 1 0 0 0 0 14 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 4 6 1 9 -1 27 1 29 -1 M END > 159270 > OC(=O)C1=C(Cl)C(=C(Cl)C(=C1Cl)C2=C(Cl)C(=C(Cl)C(=C2Cl)C(O)=O)[N+]([O-])=O)[N+]([O-])=O > e8df0f14ed31f58d $$$$ 159271 ROtclserve11150011252D 0 0.00000 0.000001073707 57 61 0 0 0 0 0 0 0 0 1 V2000 8.9887 -0.6873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0102 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 0.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5632 -2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9727 -2.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9785 -2.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3879 -1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3938 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1655 -4.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5749 -3.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5808 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9902 -2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7257 -0.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5887 -0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5001 -0.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -1.7634 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.6262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 2.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8269 -0.0887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 0.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -0.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0629 -3.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9294 -3.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0636 -2.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1947 -4.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5117 -5.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3292 -5.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3306 -3.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3738 -2.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 -1.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 5.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 4.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 23 4 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 24 33 1 0 0 0 0 23 34 1 0 0 0 0 34 35 1 0 0 0 0 25 35 1 0 0 0 0 35 36 2 0 0 0 0 21 22 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 20 48 1 0 0 0 0 23 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 159271 > COC1=CC=C2[CH](OC(=O)C2=C1OC)C3=CC(=C(O)C(=C3)Br)[CH]4OC(=O)C5=C4C=CC(=C5OC)OC > 920d5d9c9bb21485 $$$$ 159272 ROtclserve11150011252D 0 0.00000 0.000001073709 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 159272 > CC1=CC(=C(C=C1)C2=CC(=CC(=C2O)C3=C(C)C=C(C)C=C3)O)C > 7c608930d487a89e $$$$ 159273 ROtclserve11150011252D 0 0.00000 0.000001073711 44 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 1 2 1 0 0 0 0 6 18 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 159273 > CC1=CC(=C(C=C1)C2=C(Br)C(=O)C(=C(Br)C2=O)C3=C(C)C=C(C)C=C3)C > 5c4d98027d03ca5f $$$$ 159274 ROtclserve11150011252D 0 0.00000 0.000001073717 56 58 0 0 0 0 0 0 0 0 1 V2000 6.8660 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 2.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 4.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 3.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1121 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -4.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 2.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4221 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5062 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8862 2.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 2 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 159274 > CC(=O)OC1=CC(=C(OC(C)=O)C(=C1)C2=C(C)C=C(C)C=C2)C3=C(C)C=C(C)C=C3 > ddc721028e8c4357 $$$$ 159275 ROtclserve11150011252D 0 0.00000 0.000001073721 64 66 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 5 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 31 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 37 38 1 0 0 0 0 34 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 30 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 2 44 2 0 0 0 0 13 14 1 0 0 0 0 6 29 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 40 64 1 0 0 0 0 M CHG 8 18 1 21 -1 26 1 28 -1 33 1 36 -1 41 1 43 -1 M END > 159275 > CC(=O)OC1=C(C(=C(OC(C)=O)C(=C1Br)C2=C(C)C(=C(C)C(=C2)[N+]([O-])=O)[N+]([O-])=O)Br)C3=C(C)C(=C(C)C(=C3)[N+]([O-])=O)[N+]([O-])=O > 7045221853fbfc76 $$$$ 159276 ROtclserve11150011252D 0 0.00000 0.000001073731 44 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 2 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 159276 > CC1=CC(=C(C=C1)C2=CC(=O)C(=CC2=O)C3=C(C)C=C(C)C=C3)C > 31c53c04a7bb9ef6 $$$$ 159277 ROtclserve11150011252D 0 0.00000 0.000001073739 17 17 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 159277 > CC1=C(Cl)C(=C(Cl)C(=C1Cl)N)Cl > 786c52df18b412d3 $$$$ 159278 ROtclserve11150011252D 0 0.00000 0.000001073740 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 14 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 159278 > CC1=C(Cl)C(=C(Cl)C(=C1Cl)C2=C(Cl)C(=C(Cl)C(=C2Cl)C)Cl)Cl > 0b4646d47ee786ff $$$$ 159279 ROtclserve11150011252D 0 0.00000 0.000001073742 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 M END > 159279 > CC1=C(Cl)C(=C(Cl)C(=C1Cl)I)Cl > 415c28f5ed6882d2 $$$$ 159280 ROtclserve11150011252D 0 0.00000 0.000001073743 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 15 24 1 0 0 0 0 10 11 1 0 0 0 0 13 17 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 159280 > ClC1=C(Cl)C(=C(Cl)C(=C1Cl)CBr)C2=C(Cl)C(=C(Cl)C(=C2Cl)CBr)Cl > 4bde72dc68f55eb0 $$$$ 159281 ROtclserve11150011252D 0 0.00000 0.000001073752 51 52 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1760 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M CHG 8 7 1 10 -1 16 1 18 -1 22 1 25 -1 31 1 33 -1 M END > 159281 > CC1=C(C(=C(C(=C1[N+]([O-])=O)C)S(=O)(=O)C2=C(C)C(=C(C)C(=C2C)[N+]([O-])=O)[N+]([O-])=O)C)[N+]([O-])=O > 21b9bb6dd38a3e13 $$$$ 159282 ROtclserve11150011252D 0 0.00000 0.000001073753 31 31 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 159282 > 59660-68-3 > CC1=CC(=C(C(=C1)C)C(C)(C)O)C > 98e9779cdfb6adaf $$$$ 159283 ROtclserve11150011252D 0 0.00000 0.000001073754 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 159283 > 21864-89-1 > CCN=C(C#N)C1=CC=CC=C1 > 7ec4dfc679fb199c $$$$ 159284 ROtclserve11150011252D 0 0.00000 0.000001073758 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 159284 > CC1=C(O)C=C(C=C1)C(=O)C2=C(C=CC=C2)C(O)=O > 164ff5798200f842 $$$$ 159285 ROtclserve11150011252D 0 0.00000 0.000001073763 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 16 17 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 159285 > 89596-24-7 > OC(=O)C1=C(C=CC=C1)C(=O)C2=CC=C(CBr)C=C2 > 5e2437bc37d29314 $$$$ 159286 ROtclserve11150011252D 0 0.00000 0.000001073783 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 159286 > 15247-73-1 > CC1=C(N)C=C(C=C1)C(=O)C2=C(C=CC=C2)C(O)=O > 50390668ec218b14 $$$$ 159287 ROtclserve11150011252D 0 0.00000 0.000001073788 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 159287 > CC1=C(C=C(C=C1)C(=O)C2=C(C=CC=C2)C(O)=O)C(O)=O > 1b4e5cb5095ae096 $$$$ 159288 ROtclserve11150011252D 0 0.00000 0.000001073794 33 32 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 159288 > 27925-00-4 > OCCCCCCCCCC(O)=O > 723c50b1d92bf286 $$$$ 159289 ROtclserve11150011252D 0 0.00000 0.000001073795 80 79 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8267 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2067 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 12 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 M END > 159289 > 24634-95-5 > CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC > 31f6beeca5309bf0 $$$$ 159290 ROtclserve11150011252D 0 0.00000 0.000001073799 58 58 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 M END > 159290 > 66777-99-9 > CCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1 > 66ffa0cd0ec924e9 $$$$ 159291 ROtclserve11150011252D 0 0.00000 0.000001073804 60 60 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 M END > 159291 > 1047-97-8 > O=C1CCCCCCCCCOC(=O)CCCCCCCCCO1 > 5d24dbb97a2b81e0 $$$$ 159292 ROtclserve11150011252D 0 0.00000 0.000001073810 51 50 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 18 1 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > 159292 > 506-13-8 > OCCCCCCCCCCCCCCCC(O)=O > 42854136fefdae91 $$$$ 159293 ROtclserve11150011252D 0 0.00000 0.000001073811 39 38 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 159293 > 505-95-3 > OCCCCCCCCCCCC(O)=O > d1a83da5300b214b $$$$ 159294 ROtclserve11150011252D 0 0.00000 0.000001073812 73 72 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 M END > 159294 > CCCCCCCCC=CCCCCCCCCCCCCCCO > efffe3b26901a287 $$$$ 159295 ROtclserve11150011252D 0 0.00000 0.000001073824 42 41 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 1 15 1 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 159295 > 7735-38-8 > OCCCCCCCCCCCCC(O)=O > 53e12a58e4c50933 $$$$ 159296 ROtclserve11150011252D 0 0.00000 0.000001073825 39 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7210 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 3.3472 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 0.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 2.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 3.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 1.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4737 -0.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 0.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2180 1.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 20 22 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 159296 > COC1=C(C=C(Br)C=C1)[CH]2OC(=O)C3=C(OC)C(=CC(=C23)O)OC > 57024285ff6c8c61 $$$$ 159297 ROtclserve11150011252D 0 0.00000 0.000001073836 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 159297 > COC(=O)C1=CC=CC(=C1)NC2=C(C=CC=C2)C(O)=O > a062cbb61c437eb8 $$$$ 159298 ROtclserve11150011252D 0 0.00000 0.000001073844 23 23 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 159298 > 60769-19-9 > [O-][N+](=O)C1=C(C=CC=C1)C(=O)OCCBr > 42c4dbe61064fd17 $$$$ 159299 ROtclserve11150011252D 0 0.00000 0.000001073868 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4071 1.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 2.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 3.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 159299 > C[CH]1CN=C(S1)C2=CC=CC(=C2)N > d15fc649bd83d55d $$$$ 159300 ROtclserve11150011252D 0 0.00000 0.000001073878 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 1.6639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 2.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 2.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 3.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 159300 > C[CH]1CN=C(S1)C2=CC=C(N)C=C2 > 3c60256d4c27d403 $$$$ 159301 ROtclserve11150011252D 0 0.00000 0.000001073883 30 30 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M CHG 2 9 1 15 -1 M END > 159301 > CC(C)(Cl)CNC(=O)C1=CC=C(C=C1)[N+]([O-])=O > b6d0ab928abae9ff $$$$ 159302 ROtclserve11150011252D 0 0.00000 0.000001073894 22 23 0 0 0 0 0 0 0 0 2 V2000 2.8660 -2.7694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.8184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159302 > [O-][N+](=O)C1=CC(=CC=C1)C2=NCCS2 > df3254941df79295 $$$$ 159303 ROtclserve11150011252D 0 0.00000 0.000001073896 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 159303 > 16111-97-0 > CC(Cl)=C1CCCCC1=NNC(N)=O > 28a6e7b667d86394 $$$$ 159304 ROtclserve11150011252D 0 0.00000 0.000001073899 22 23 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.0194 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159304 > 2518-13-0 > [O-][N+](=O)C1=CC=C(C=C1)C2=NCCS2 > 6c858f558be6b92b $$$$ 159305 ROtclserve11150011252D 0 0.00000 0.000001073900 25 26 0 0 0 0 0 0 0 0 2 V2000 2.0000 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 1.6639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.9239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0878 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -3.4239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9538 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 2.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 2.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 3.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 6 1 11 -1 M END > 159305 > C[CH]1CN=C(S1)C2=CC=C(C=C2)[N+]([O-])=O > 730d18010403929b $$$$ 159306 ROtclserve11150011252D 0 0.00000 0.000001073904 28 29 0 0 0 0 0 0 0 0 2 V2000 2.9511 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -3.0194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3171 -3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -3.5194 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3171 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 3.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 2.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 3.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 159306 > CC1(C)CN=C(S1)C2=CC=C(C=C2)[N+]([O-])=O > ca13c1a24afae26f $$$$ 159307 ROtclserve11150011252D 0 0.00000 0.000001073905 24 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159307 > [O-][N+](=O)C1=CC=C(C=C1)[CH]2SCCN=N2 > 29091de71417a3fb $$$$ 159308 ROtclserve11150011252D 0 0.00000 0.000001073916 24 25 0 0 0 0 0 0 0 0 2 V2000 2.8660 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159308 > [O-][N+](=O)C1=CC(=CC=C1)[CH]2SCCN=N2 > 566ac811390ea4f0 $$$$ 159309 ROtclserve11150011252D 0 0.00000 0.000001073931 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 159309 > COC1=CC=C2C=CC=CC2=C1CCCC(O)=O > a8c7ab5da409ef58 $$$$ 159310 ROtclserve11150011252D 0 0.00000 0.000001073956 35 37 0 0 0 0 0 0 0 0 1 V2000 4.6497 -2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8679 -1.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 0.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7203 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 2.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 1.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 0.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -1.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -2.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -2.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 159310 > CN(C)[CH]1CCC2=C(C=CC3=C2C=CC=C3)C1=O > d74f3bb79878ff5b $$$$ 159311 ROtclserve11150011252D 0 0.00000 0.000001073967 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4209 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -1.0570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3033 -0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9454 0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9534 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0513 2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1533 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 -0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 -1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -0.5432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -2.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 -1.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4787 0.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0489 3.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 2.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 -0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 -1.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 1.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 1.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 1.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 0.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 0.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -0.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -0.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -1.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 -1.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 -1.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 159311 > CN(C)C[C]1(C)CCC2=C(C=CC3=C2C=CC=C3)[CH]1O > 6d6ac8f970c2ee5d $$$$ 159312 ROtclserve11150011252D 0 0.00000 0.000001073992 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 159312 > 81792-86-1 > COC1=CC=C2C=CC=CC2=C1C(=O)CCC(O)=O > c5a192719b297c34 $$$$ 159313 ROtclserve11150011252D 0 0.00000 0.000001074017 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0121 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.5221 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 2.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2569 1.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4599 1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 159313 > COC1=CC=C2C=C(C=CC2=C1Br)C(=O)OCBr > 34cdb645e10c3968 $$$$ 159314 ROtclserve11150011252D 0 0.00000 0.000001074025 18 19 0 0 0 0 0 0 0 0 1 V2000 2.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4851 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > 159314 > 5763-49-5 > O=C1OC(=O)[CH]2CCC[CH]12 > 2b4c749c7a5d640f $$$$ 159315 ROtclserve11150011252D 0 0.00000 0.000001074027 26 28 0 0 0 0 0 0 0 0 1 V2000 8.3780 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 -1.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9850 -0.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2515 -0.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 159315 > 13761-32-5 > CC(=O)C1=CC2=C(OC3=CC=CC=C23)C=C1 > 87efbcd22dba4f75 $$$$ 159316 ROtclserve11150011252D 0 0.00000 0.000001074029 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > 159316 > 65235-37-2 > OC(=O)C1=CC(=C(C=C1)C2=C(I)C=C(C=C2)C(O)=O)I > 71366bb947dcf195 $$$$ 159317 ROtclserve11150011252D 0 0.00000 0.000001074035 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 159317 > 2236-52-4 > IC1=C(C=CC=C1)C2=C(I)C=CC=C2 > 6b62d67466ec18b1 $$$$ 159318 ROtclserve11150011252D 0 0.00000 0.000001074037 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 3 0 0 0 0 6 9 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 1 2 1 0 0 0 0 14 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 13 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 159318 > BrC1=C(C=CC(=C1)C#N)C2=C(Br)C=C(C=C2)C#N > ec845efed21ba81e $$$$ 159319 ROtclserve11150011252D 0 0.00000 0.00000117825 999-99-9 57 59 0 0 0 0 0 0 0 0 1 V2000 3.9732 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.4715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -0.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.1888 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1888 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9209 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9209 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1888 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9209 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.1888 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9209 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -1.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 3.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 3.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 3.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4578 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4578 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4578 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4578 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 22 23 1 0 0 0 0 29 30 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 159319 > 999-99-9 > CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2.NC3=CC(=C(C=C3)C4=C(Br)C=C(N)C=C4)Br > 55fe4cf46fac3415 $$$$ 159320 ROtclserve11150011252D 0 0.00000 0.000001074041 34 35 0 0 0 0 0 0 0 0 1 V2000 4.6060 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.1687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1160 -1.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -1.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -2.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -2.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -1.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -1.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -0.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 0.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 0.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -0.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -0.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 159320 > CCCN1C=NC2=C(C=CC=C2)[C]1(O)CC > bb3057934e3086ad $$$$ 159321 ROtclserve11150011252D 0 0.00000 0.000001074058 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 2 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 159321 > COC(OC)C1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1 > 7c42ec2625f2c482 $$$$ 159322 ROtclserve11150011252D 0 0.00000 0.000001074062 34 35 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8301 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.6340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > 159322 > COC1=C(C=CC(=C1)C)C2=C(C=CC=C2[N+]([O-])=O)C(O)=O > 0fcab04d253c264a $$$$ 159323 ROtclserve11150011252D 0 0.00000 0.000001074069 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 159323 > CCOC(=O)C(=NNC1=CC=C(O)C=C1)C(C)=O > b5f8a623cddc8d6c $$$$ 159324 ROtclserve11150011252D 0 0.00000 0.000001074071 35 36 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8301 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.8840 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > 159324 > COC1=CC(=C(C=C1)C2=C(C=CC=C2[N+]([O-])=O)C(O)=O)OC > 13a4afddc8c3dfd4 $$$$ 159325 ROtclserve11150011252D 0 0.00000 0.000001074087 33 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8301 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.8840 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 1 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 19 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M CHG 4 7 1 9 -1 17 1 21 -1 M END > 159325 > COC1=C(C=CC(=C1)[N+]([O-])=O)C2=C(C=CC=C2[N+]([O-])=O)C(O)=O > a268c45e52a8be25 $$$$ 159326 ROtclserve11150011252D 0 0.00000 0.000001074096 30 30 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 159326 > [O-][N+](=O)C1=C(CNC(=O)CCCCl)C=CC=C1 > 1387d5100faa907e $$$$ 159327 ROtclserve11150011252D 0 0.00000 0.000001074106 25 26 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159327 > 90915-72-3 > [O-][N+](=O)C1=C(C=CC=C1)C2=NCCCO2 > 8d235113af6df7f9 $$$$ 159328 ROtclserve11150011252D 0 0.00000 0.000001074111 41 42 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 159328 > [O-][N+](=O)C1=C(CNC(=O)CCCOC2=CC=CC=C2)C=CC=C1 > eb110c78dbd4c91b $$$$ 159329 ROtclserve11150011252D 0 0.00000 0.000001074132 43 45 0 0 0 0 0 0 0 0 1 V2000 10.6895 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6684 -1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3149 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3359 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 -2.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9195 -2.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5172 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2743 -2.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 -0.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 -0.1088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7950 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2754 -1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5419 -1.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4414 -0.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9218 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1883 0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3167 0.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 -0.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -0.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -0.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 2.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 0.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 159329 > CCN(CC)CCC(=O)C1=CC2=C(OC3=CC=CC=C23)C=C1 > 0004e2968278d2b1 $$$$ 159330 ROtclserve11150011252D 0 0.00000 0.000001074141 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 159330 > 75381-40-7 > C[CH](CC(=O)C1=C2C=CC=CC2=CC=C1)C(O)=O > ee07f6b9d310bb3a $$$$ 159331 ROtclserve11150011252D 0 0.00000 0.000001074166 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 159331 > 16206-42-1 > C[CH](CC(=O)C1=CC2=C(C=CC=C2)C=C1)C(O)=O > 925be94fde86e44f $$$$ 159332 ROtclserve11150011252D 0 0.00000 0.000001074191 32 35 0 0 0 0 0 0 0 0 1 V2000 2.5033 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8955 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9935 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.1464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 2.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 1.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4337 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 3 18 2 0 0 0 0 18 19 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 159332 > C1CN=C(O1)C2=CC3=C4C=CC=CC4=CC=C3C=C2 > 42b9b73eef5afed1 $$$$ 159333 ROtclserve11150011252D 0 0.00000 0.000001074193 45 48 0 0 0 0 0 0 0 0 1 V2000 6.3856 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.2465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6038 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -0.2398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9100 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9180 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0159 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -2.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 -2.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 0.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 0.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 0.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 0.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 -0.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -1.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -2.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -2.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 -1.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4433 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4561 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0136 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5774 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 159333 > O=C1[CH](CCC2=CC=C3C=CC=CC3=C12)CN4CCCCC4 > f0d76fffe4e1d54c $$$$ 159334 ROtclserve11150011252D 0 0.00000 0.000001074217 29 29 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 7 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 4 11 1 13 -1 17 1 19 -1 M END > 159334 > C[CH](Br)CNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O > 45222dca309991a5 $$$$ 159335 ROtclserve11150011252D 0 0.00000 0.000001074230 27 27 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 2 7 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 8 1 14 -1 M END > 159335 > C[CH](Br)CNC(=O)C1=CC=C(C=C1)[N+]([O-])=O > 2b5443569c5115d9 $$$$ 159336 ROtclserve11150011252D 0 0.00000 0.000001074243 22 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 159336 > NC1=CC=C(C=C1)C2=NCCO2 > 2856974839af04be $$$$ 159337 ROtclserve11150011252D 0 0.00000 0.000001074244 28 29 0 0 0 0 0 0 0 0 2 V2000 2.9511 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -3.0194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4511 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -3.5194 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3171 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 3.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 2.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 3.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 7 1 12 -1 M END > 159337 > 10316-85-5 > CC1(C)CN=C(O1)C2=CC=C(C=C2)[N+]([O-])=O > 4f7cc28c56e0290a $$$$ 159338 ROtclserve11150011252D 0 0.00000 0.000001074245 51 52 0 0 0 0 0 0 0 0 2 V2000 2.4067 5.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.4356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6409 -0.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -2.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -5.1033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4499 -4.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -5.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -5.6033 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3159 -3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -0.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 4.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 5.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 6.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 5.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 5.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 4.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 3.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 4.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 3.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -3.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -3.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 0.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 1.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 3.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 4.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 4.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 2.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 3.1308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 3.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 3.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 1.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 2.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 9 19 2 0 0 0 0 19 20 1 0 0 0 0 7 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M CHG 2 11 1 16 -1 M END > 159338 > CCCCN(CCCC)C[CH]1CN=C(O1)C2=CC=C(C=C2)[N+]([O-])=O > 84ce65784bf9cb5a $$$$ 159339 ROtclserve11150011252D 0 0.00000 0.000001074260 28 28 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 9 1 15 -1 M END > 159339 > O[CH](CI)CNC(=O)C1=CC=C(C=C1)[N+]([O-])=O > 8efa694fa3287131 $$$$ 159340 ROtclserve11150011252D 0 0.00000 0.000001074285 28 28 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 17 2 0 0 0 0 15 16 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159340 > COC1=C(C=C(C=C1)C(=O)NCCBr)[N+]([O-])=O > 3daadd4807ae01c7 $$$$ 159341 ROtclserve11150011252D 0 0.00000 0.000001074309 32 34 0 0 0 0 0 0 0 0 2 V2000 5.5361 -4.2852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6701 -3.7852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8041 -4.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1701 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 1.8825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 2.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159341 > [O-][N+](=O)C1=CC=C(C=C1)C2=N[CH](CO2)C3=CC=CC=C3 > 013f72a71062e3ae $$$$ 159342 ROtclserve11150011252D 0 0.00000 0.000001074316 28 29 0 0 0 0 0 0 0 0 2 V2000 4.0981 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 3.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 2.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 7 1 11 -1 M END > 159342 > CC1(C)CN=C(O1)C2=CC=CC(=C2)[N+]([O-])=O > a15953f04eb523de $$$$ 159343 ROtclserve11150011252D 0 0.00000 0.000001074318 34 35 0 0 0 0 0 0 0 0 2 V2000 2.8660 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 7 1 13 -1 M END > 159343 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)N[CH](CCl)C2=CC=CC=C2 > 8097e28ec51148c1 $$$$ 159344 ROtclserve11150011252D 0 0.00000 0.000001074326 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 159344 > ClCC1=CC=C(C=C1)C(=O)NCCBr > 7f5b287313dd41f4 $$$$ 159345 ROtclserve11150011252D 0 0.00000 0.000001074350 28 28 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 9 1 15 -1 M END > 159345 > 53460-76-7 > O[CH](CCl)CNC(=O)C1=CC=C(C=C1)[N+]([O-])=O > 9cd52a7b60617bce $$$$ 159346 ROtclserve11150011252D 0 0.00000 0.000001074374 28 29 0 0 0 0 0 0 0 0 1 V2000 4.1756 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8968 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 2.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 2.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 159346 > C[CH]1OC(=N[CH]1C)C2=CC=C(N)C=C2 > 3650bcc808cede7e $$$$ 159347 ROtclserve11150011252D 0 0.00000 0.000001074381 26 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 -1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 159347 > COC1=CC=C(C=C1N)C2=NCCO2 > 22faf29545469594 $$$$ 159348 ROtclserve11150011252D 0 0.00000 0.000001074383 30 30 0 0 0 0 0 0 0 0 2 V2000 7.1962 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.7010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 2 8 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 159348 > CC(C)(Br)CNC(=O)C1=CC(=CC=C1)[N+]([O-])=O > 2d750824da014964 $$$$ 159349 ROtclserve11150011252D 0 0.00000 0.000001074405 28 28 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 5 1 10 -1 M END > 159349 > [O-][N+](=O)C1=CC(=CC=C1)C=CC(=O)NCCBr > e893d58d71f01f3a $$$$ 159350 ROtclserve11150011252D 0 0.00000 0.000001074429 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 4.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 159350 > CCN(CC)CC1=CC=C(C=C1)C2=NCCO2 > 3a8bbd37b1cf1b44 $$$$ 159351 ROtclserve11150011252D 0 0.00000 0.000001074454 23 23 0 0 0 0 0 0 0 0 2 V2000 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 159351 > COC(=O)C1=CC(=C(I)C(=C1)C)[N+]([O-])=O > 406a9821872dec9e $$$$ 159352 ROtclserve11150011252D 0 0.00000 0.000001074456 28 29 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 8 1 13 -1 M END > 159352 > 6149-34-4 > NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1 > 809ea118f213daf2 $$$$ 159355 ROtclserve11150011252D 0 0.00000 0.000001074458 42 43 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 2 0 0 0 0 2 24 2 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 159355 > CS(=O)(=O)NC1=CC(=C(NS(C)(=O)=O)C=C1)SCC2=CC=CC=C2 > 891b70a0deddf368 $$$$ 159356 ROtclserve11150011252D 0 0.00000 0.000001074462 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 159356 > CN(C)S(=O)(=O)NC1=CC(=C(NS(=O)(=O)N(C)C)C=C1Cl)Cl > 436cac0cc1bb0dba $$$$ 159357 ROtclserve11150011252D 0 0.00000 0.000001074465 49 50 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 5 17 1 0 0 0 0 18 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 25 2 0 0 0 0 1 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 159357 > CN(C)S(=O)(=O)NC1=C2CC=C(C)CC2=C(NS(=O)(=O)N(C)C)C=C1 > ba7a2715ce6637f9 $$$$ 159358 ROtclserve11150011252D 0 0.00000 0.000001074475 51 51 0 0 0 0 0 0 0 0 1 V2000 8.3301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 4.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -4.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 2 0 0 0 0 2 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 159358 > CN(C)S(=O)(=O)NC1=CC(=C(NS(=O)(=O)N(C)C)C=C1)C(C(C)=O)C(C)=O > b25c253d16f3e191 $$$$ 159359 ROtclserve11150011252D 0 0.00000 0.000001074487 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 159359 > 7107-59-7 > OC1=CC=C(NC(=O)OCC2=CC=CC=C2)C=C1 > d1710a9af61c13bd $$$$ 159360 ROtclserve11150011252D 0 0.00000 0.000001074496 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 2 17 2 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 159360 > COC1=C(NS(C)(=O)=O)C=CC(=C1)NS(C)(=O)=O > 8667cb6b650c1bd6 $$$$ 159361 ROtclserve11150011252D 0 0.00000 0.000001074516 37 38 0 0 0 0 0 0 0 0 1 V2000 9.4315 1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 2.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5594 0.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0382 1.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -1.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3460 -0.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 0.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 159361 > CN(C)S(=O)(=O)NC1=CC2=C(NC(=C2C(C)=O)C)C=C1 > 5dc3414c5bde0b99 $$$$ 159362 ROtclserve11150011252D 0 0.00000 0.000001074540 59 60 0 0 0 0 0 0 0 0 1 V2000 5.9031 4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 3.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 2.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1829 0.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.2564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6962 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 -0.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0326 2.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 2.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6096 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -2.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -2.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1096 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 4.3012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 3.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 2.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 3.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8037 0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9762 1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6222 2.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9037 2.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 2.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 2.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -4.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 2 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 2 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 14 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 159362 > CCOC(=O)[C]1(CCCC1=O)C2=C(NS(=O)(=O)N(C)C)C=C(Cl)C(=C2)NS(=O)(=O)N(C)C > ca2aea71fe0faf15 $$$$ 159363 ROtclserve11150011252D 0 0.00000 0.000001074550 56 58 0 0 0 0 0 0 0 0 1 V2000 8.5085 -3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 -2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 -2.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6841 -1.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -1.5316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2279 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 -0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 2.4402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 3.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8260 3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9599 2.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 2.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 -2.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -0.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 -2.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 -3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.5207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 0.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -4.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 -4.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1046 -3.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8503 -2.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2775 -2.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 1.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6309 -0.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4969 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 3.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 4.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 4.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 4.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 4.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 3.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -2.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -2.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -3.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 -3.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -0.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 -1.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 0.8287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 1.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 0.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 6 21 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 159363 > CCOC(=O)[C]12CCC=C1N(C3=C2C=C(NS(=O)(=O)N(C)C)C=C3)S(=O)(=O)N(C)C > d549edbe5441ae67 $$$$ 159364 ROtclserve11150011252D 0 0.00000 0.000001074575 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 2 0 0 0 0 2 19 2 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 159364 > CS(=O)(=O)NC1=C(Cl)C(=C(NS(C)(=O)=O)C(=C1)Cl)Cl > 4af3ff18101d093b $$$$ 159365 ROtclserve11150011252D 0 0.00000 0.000001074576 58 59 0 0 0 0 0 0 0 0 1 V2000 6.8301 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8301 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4501 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 2 0 0 0 0 4 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 7 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 159365 > CN(C)S(=O)(=O)NC1=CC(=C(NS(=O)(=O)N(C)C)C=C1)[CH](C(C)=O)C(=O)C2=CC=CC=C2 > 99474e33b8a84d6e $$$$ 159366 ROtclserve11150011252D 0 0.00000 0.000001074601 55 58 0 0 0 0 0 0 0 0 1 V2000 8.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > 159366 > O=S(=O)(NC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 88a7b3726571d5a9 $$$$ 159367 ROtclserve11150011252D 0 0.00000 0.000001074618 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 159367 > NC1=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C=C1 > 48b8e05dd27daa29 $$$$ 159368 ROtclserve11150011252D 0 0.00000 0.000001074631 52 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 159368 > CCOC(=O)[CH](C(=O)C1=CC=CC=C1)C2=CC(=CC=C2O)NS(=O)(=O)C3=CC=CC=C3 > 7071545f212ffa6a $$$$ 159369 ROtclserve11150011252D 0 0.00000 0.000001074651 41 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 159369 > CC(=O)C(C(C)=O)C1=CC(=CC=C1O)NS(=O)(=O)C2=CC=CC=C2 > 16cf49f604a6e0da $$$$ 159370 ROtclserve11150011252D 0 0.00000 0.000001074676 51 54 0 0 0 0 0 0 0 0 1 V2000 6.6962 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 7 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 159370 > O=S(=O)(N=C1C=CC(=NS(=O)(=O)C2=CC=CC=C2)C(=C1)SC3=CC=CC=C3)C4=CC=CC=C4 > 44cc13fe538d9105 $$$$ 159371 ROtclserve11150011252D 0 0.00000 0.000001074683 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 19 21 1 0 0 0 0 2 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 1 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 159371 > ClC1=C(NS(=O)(=O)C2=CC=CC=C2)C=C(Cl)C(=C1)NS(=O)(=O)C3=CC=CC=C3 > 01530c86d6f0072e $$$$ 159372 ROtclserve11150011252D 0 0.00000 0.000001074690 40 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 159372 > ClC1=CC(=CC(=C1NC(=O)C2=CC=CC=C2)Cl)NC(=O)C3=CC=CC=C3 > c586723ce9d8e420 $$$$ 159373 ROtclserve11150011252D 0 0.00000 0.000001074692 19 19 0 0 0 0 0 0 0 0 2 V2000 2.8660 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159373 > CC1=CC(=CC(=C1N)Br)[N+]([O-])=O > 5fa448eab2853a28 $$$$ 159374 ROtclserve11150011252D 0 0.00000 0.000001074693 62 66 0 0 0 0 0 0 0 0 1 V2000 8.1962 -1.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7010 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7010 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6962 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 4.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 4.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5062 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3162 -0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5062 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 3 39 1 0 0 0 0 8 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 159374 > O=C(NC1=C(SC2=CC=CC=C2)C(=C(NC(=O)C3=CC=CC=C3)C=C1)SC4=CC=CC=C4)C5=CC=CC=C5 > f84613d0f2ed8e97 $$$$ 159375 ROtclserve11150011252D 0 0.00000 0.000001074698 50 52 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 159375 > CC(=O)[CH](C(=O)NC1=CC=CC=C1)C2=CC(=CC=C2O)NS(=O)(=O)C3=CC=CC=C3 > 54d74edf6f4e01c6 $$$$ 159376 ROtclserve11150011252D 0 0.00000 0.000001074722 47 50 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 159376 > 36942-40-2 > OC1=C2C=CC=CC2=C(NS(=O)(=O)C3=CC=CC=C3)C=C1S(=O)(=O)C4=CC=CC=C4 > 3fd035b3922ae933 $$$$ 159377 ROtclserve11150011252D 0 0.00000 0.000001074735 25 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 159377 > CC1=NC(=CC=C1)N.OC(=O)C=C > 62f04593d74784b3 $$$$ 159378 ROtclserve11150011252D 0 0.00000 0.000001074736 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 3.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 10 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 159378 > CCOC(=O)C(=O)CC1=CC=CC2=NC(=O)CCN12 > 563e048909deb547 $$$$ 159379 ROtclserve11150011252D 0 0.00000 0.000001074743 22 23 0 0 0 0 0 0 0 0 1 V2000 5.4805 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -1.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 159379 > 85344-92-9 > CC1=CC=CC2=NC(=O)CCN12 > 410c1ca25436a240 $$$$ 159380 ROtclserve11150011252D 0 0.00000 0.000001074745 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 159380 > 15031-42-2 > CN1C=CC(=CC1=O)C > a68c196912ac4b58 $$$$ 159381 ROtclserve11150011252D 0 0.00000 0.000001074746 25 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 159381 > CC1=CC=CC(=N)N1CCC(O)=O > a2c8b57b4b2adfff $$$$ 159382 ROtclserve11150011252D 0 0.00000 0.000001074766 21 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5068 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 159382 > 89446-51-5 > CC1=C2C=CC(=CC2=NC(=C1)O)Br > 7465d654e49c9ada $$$$ 159383 ROtclserve11150011252D 0 0.00000 0.000001074767 32 33 0 0 0 0 0 0 0 0 2 V2000 3.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 2 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 159383 > CC1=CC=C(NS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1 > d3b9daa3f1148048 $$$$ 159384 ROtclserve11150011252D 0 0.00000 0.000001074774 31 32 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 2 11 1 17 -1 M END > 159384 > 36855-81-9 > CC1=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=CC=C1 > b7036d889c64fd9f $$$$ 159385 ROtclserve11150011252D 0 0.00000 0.000001074776 34 35 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 159385 > CC1=CC(=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1)C > e31235908c8b9b33 $$$$ 159386 ROtclserve11150011252D 0 0.00000 0.000001074778 42 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 159386 > CCOC1=CC=C(C=C1)C(=O)NC2=C(C)C=C(C)C=C2C > 97dabe759bc0f5d2 $$$$ 159387 ROtclserve11150011252D 0 0.00000 0.000001074786 35 36 0 0 0 0 0 0 0 0 2 V2000 3.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 2 13 1 19 -1 M END > 159387 > CC1=CC(=C(NS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1)C > 2a59e511e2a342a1 $$$$ 159388 ROtclserve11150011252D 0 0.00000 0.000001074796 39 41 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 2 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 2 17 1 23 -1 M END > 159388 > 28842-70-8 > [O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C3=CC=CC=C3 > 80754a38966ef965 $$$$ 159389 ROtclserve11150011252D 0 0.00000 0.000001074803 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 159389 > CC1=C(NS(=O)(=O)C2=CC=CC=C2)N=CC=C1 > dc40cfff1e910250 $$$$ 159390 ROtclserve11150011252D 0 0.00000 0.000001074818 39 41 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 2 17 1 23 -1 M END > 159390 > [O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC=C2)C3=CC=CC=C3 > fbb4fc6a9acfbf93 $$$$ 159391 ROtclserve11150011252D 0 0.00000 0.000001074828 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 159391 > CC1=CC=C(C=C1NC(=O)OC2=CC=CC=C2)[N+]([O-])=O > fb861b2f4426f19b $$$$ 159392 ROtclserve11150011252D 0 0.00000 0.000001074832 38 39 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 14 1 20 -1 M END > 159392 > CC1=CC(=C(NS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C(=C1)C)C > 3bbe601bfd208a83 $$$$ 159393 ROtclserve11150011252D 0 0.00000 0.000001074845 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 159393 > CC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)N=C1 > 7e6f716fb38067bf $$$$ 159394 ROtclserve11150011252D 0 0.00000 0.000001074863 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 159394 > COC1=CC(=C(NC(=O)OC2=CC=CC=C2)C(=C1)C)C > d7dd407e6df18030 $$$$ 159395 ROtclserve11150011252D 0 0.00000 0.000001074868 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 159395 > O[CH]1CN2C=CC=CC2=NC1=O > 2d42ea49336a7c90 $$$$ 159396 ROtclserve11150011252D 0 0.00000 0.000001074872 31 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 2 0 0 0 0 1 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 159396 > 36861-61-7 > O=C1N=C2C=CC=CN2C(=O)[CH]1CC3=CC=CC=C3 > 07e4a118ce6e1292 $$$$ 159397 ROtclserve11150011252D 0 0.00000 0.000001074888 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 159397 > 39080-52-9 > CCOC(=O)C(=CNC1=CC=CC=N1)C(=O)OCC > b8aff3a0bdcb11bb $$$$ 159398 ROtclserve11150011252D 0 0.00000 0.000001074891 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 159398 > 13472-80-5 > OC1=C(I)C=C(I)C=N1 > c0a4a84b5c4160da $$$$ 159399 ROtclserve11150011252D 0 0.00000 0.000001074892 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 159399 > CC1=CC=CC(=O)N1CCC#N > ae3a0de2e9c0b20a $$$$ 159400 ROtclserve11150011252D 0 0.00000 0.000001074900 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 159400 > 19056-88-3 > CCOC(=O)C(=CNC1=CC(=CC=N1)C)C(=O)OCC > 0ef2ff01ffe2ca95 $$$$ 159401 ROtclserve11150011252D 0 0.00000 0.000001074908 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 159401 > 62135-66-4 > CC1=CC=CC(=N1)NC(=O)C2=CC=CC=C2 > e22ad0eabe4531d1 $$$$ 159402 ROtclserve11150011252D 0 0.00000 0.000001074910 12 11 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 159402 > 32777-03-0 > O[CH](CBr)C(O)=O > 5491ed5b12b7fbb7 $$$$ 159403 ROtclserve11150011252D 0 0.00000 0.000001074929 12 11 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 159403 > 27243-23-8 > CC=C(Br)C(O)=O > 6af5811c4edf2d72 $$$$ 159404 ROtclserve11150011252D 0 0.00000 0.000001074930 17 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 159404 > O=C1C=CN2C=CC=CC2=N1 > de3478926889f023 $$$$ 159405 ROtclserve11150011252D 0 0.00000 0.000001074931 20 21 0 0 0 0 0 0 0 0 2 V2000 6.7619 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M CHG 1 11 1 M END > 159405 > OC(=O)[CH]1C[N+]2=CC=CC=C2O1 > a406a6d6e7c0323a $$$$ 159406 ROtclserve11150011252D 0 0.00000 0.000001074939 18 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 11 2 0 0 0 0 7 10 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 159406 > 7169-97-3 > CC(=O)NC1=CC=C(Br)C=N1 > 2651f4f246e91aa9 $$$$ 159407 ROtclserve11150011252D 0 0.00000 0.000001074941 23 24 0 0 0 0 0 0 0 0 2 V2000 4.6144 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6260 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -1.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 8 9 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M CHG 1 8 1 M END > 159407 > CN1C(=O)CC[N+]2=CC=CC=C12 > 9a164972ca24c142 $$$$ 159408 ROtclserve11150011252D 0 0.00000 0.000001074942 40 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 159408 > 63237-26-3 > NC1=CC=C(C=C1)C(=O)CCCN2CCCCC2 > 4d8223adba304011 $$$$ 159409 ROtclserve11150011252D 0 0.00000 0.000001074947 63 65 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 24 25 1 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 8 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 159409 > CCN(C1=C(C)C=C(C)C(=C1C)N(CC(O)=O)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3 > 74248c153659b267 $$$$ 159410 ROtclserve11150011252D 0 0.00000 0.000001074972 40 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 159410 > 21500-84-5 > CCN(CC)[CH](C)COC(=O)C1=CC=C(N)C=C1 > c23e6807da31eea4 $$$$ 159411 ROtclserve11150011252D 0 0.00000 0.000001074983 40 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 159411 > 17599-08-5 > CCN(CC)CCCOC(=O)C1=CC=C(N)C=C1 > 79e9558750dae158 $$$$ 159412 ROtclserve11150011252D 0 0.00000 0.000001074991 46 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 159412 > 15154-37-7 > CC(C)N(CCCOC(=O)C1=CC=C(N)C=C1)C(C)C > b0efdb252e2250bd $$$$ 159413 ROtclserve11150011252D 0 0.00000 0.000001074997 52 52 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 17 3 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 159413 > 15154-33-3 > CC[CH](C)N(CCCOC(=O)C1=CC=C(N)C=C1)[CH](C)CC > 66b6fd8a2c80a72a $$$$ 159414 ROtclserve11150011252D 0 0.00000 0.000001075005 36 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 7 11 1 0 0 0 0 1 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 159414 > CC1=CC(=C2C=CC=CC2=C1NS(=O)(=O)C3=CC=CC=C3)Br > ecdb544c1ae82cbc $$$$ 159415 ROtclserve11150011252D 0 0.00000 0.000001075009 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 9 14 3 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 159415 > COC(=O)CN(C1=C2C=CC=CC2=C(C=C1)C#N)S(=O)(=O)C3=CC=CC=C3 > 91b9eaf2061ec8c4 $$$$ 159416 ROtclserve11150011252D 0 0.00000 0.000001075017 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 159416 > CC1=CC(=NS(=O)(=O)C2=CC=CC=C2)C(C=C1)=NS(=O)(=O)C3=CC=CC=C3 > ee4e37f1a2641329 $$$$ 159417 ROtclserve11150011252D 0 0.00000 0.000001075024 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 10 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 159417 > 16468-97-6 > BrC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C=C1 > dd2ddaf21b00c5f1 $$$$ 159418 ROtclserve11150011252D 0 0.00000 0.000001075034 50 52 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 11 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 159418 > CCOC(=O)CN(C1=C2C=CC=CC2=C(C=C1C)[N+]([O-])=O)S(=O)(=O)C3=CC=CC=C3 > 0c53880fc85afbcb $$$$ 159419 ROtclserve11150011252D 0 0.00000 0.000001075056 42 44 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 159419 > CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=CC3=C(C)C(=C2C)Cl > 6a7d5f55f2696516 $$$$ 159420 ROtclserve11150011252D 0 0.00000 0.000001075058 63 65 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 2 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 7 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > 159420 > CC1=C(N(CC(O)=O)S(=O)(=O)C2=CC=CC=C2)C(=C(N(CC(O)=O)S(=O)(=O)C3=CC=CC=C3)C(=C1)C)C > 5f6f75a0888c260b $$$$ 159421 ROtclserve11150011252D 0 0.00000 0.000001075083 27 27 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159421 > 13171-58-9 > CC1=C(N)C(=C(C(=C1N)C)[N+]([O-])=O)C > e3fa1c47fb76b83d $$$$ 159422 ROtclserve11150011252D 0 0.00000 0.000001075084 36 39 0 0 0 0 0 0 0 0 1 V2000 6.5373 0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 0.4719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7771 -0.0559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8751 0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 2.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -1.0664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6587 -2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0766 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 -0.4229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 2.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -0.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 1.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 3.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 4.1334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 3.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -1.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -3.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 -0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 0.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 16 17 2 0 0 0 0 18 17 1 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 2 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 159422 > OC(=O)[CH]1[CH]2C3=C(C=CC=C3)C4=CC=CC=C4[C]2(O)CC1=O > b8980b9f2c477b38 $$$$ 159423 ROtclserve11150011252D 0 0.00000 0.000001075107 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 159423 > 37653-75-1 > ClCCOC(=O)NC1=CC=C(C=C1)C(Cl)=O > a7e23571b3e84e6b $$$$ 159424 ROtclserve11150011252D 0 0.00000 0.000001075119 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 3.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 3.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 4.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 4.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 4.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 4.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 159424 > OCCNC1=CC=C(C=C1)C2=NCCO2 > 364c4103c3b4ac61 $$$$ 159425 ROtclserve11150011252D 0 0.00000 0.000001075141 44 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > 159425 > C[CH]1CCC(=C(C1)C2CCCCC2)C(C)C > 4c22d2a1967e44e3 $$$$ 159426 ROtclserve11150011252D 0 0.00000 0.000001075154 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 159426 > 33942-52-8 > OC(=O)C1=CC=C(NC(=S)NC2=CC=C(C=C2)C(O)=O)C=C1 > bf3af5101b954b61 $$$$ 159427 ROtclserve11150011252D 0 0.00000 0.000001075158 46 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 6 24 2 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 159427 > 1429-24-9 > CCOC(=O)C1=CC=C(NC(=S)NC2=CC=C(C=C2)C(=O)OCC)C=C1 > 69381d9cfb0937eb $$$$ 159428 ROtclserve11150011252D 0 0.00000 0.000001075167 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 159428 > CC(C)C1=CC[CH](CC1)OC(=O)N=C=NC2=CC=CC=C2 > a1dd1e65a01e0f95 $$$$ 159429 ROtclserve11150011252D 0 0.00000 0.000001075181 54 56 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 13 26 2 0 0 0 0 15 27 1 0 0 0 0 27 28 2 0 0 0 0 18 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 159429 > CC(C)C1=CC[CH](CC1)OC(=O)C2=CC=C(NC(=S)NC3=CC=CC=C3)C=C2 > b7eb9af8ed8a09dd $$$$ 159430 ROtclserve11150011252D 0 0.00000 0.000001075188 29 30 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8301 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.4330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 159430 > 7335-60-6 > OC(=O)C1=C(C(=O)C2=CC=CC=C2)C(=CC=C1)[N+]([O-])=O > 362e68769ebd4e71 $$$$ 159431 ROtclserve11150011252D 0 0.00000 0.000001075196 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 159431 > 7116-48-5 > CCOC(=O)CCC1=CC2=C(OCO2)C=C1 > 527b7961af70f46c $$$$ 159432 ROtclserve11150011252D 0 0.00000 0.000001075205 25 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 159432 > 622-16-2 > C1=CC=C(C=C1)N=C=NC2=CC=CC=C2 > 82e512dc7f3887eb $$$$ 159433 ROtclserve11150011252D 0 0.00000 0.000001075206 38 40 0 0 0 0 0 0 0 0 1 V2000 7.2458 -2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7702 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8762 2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -0.7881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8641 -0.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 0.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -2.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3035 0.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8738 2.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 1.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 0.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 -0.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 159433 > 16992-94-2 > CCOC(=O)C(=O)[CH]1CCC2=C(C=CC3=C2C=CC=C3)C1=O > 8c05dfd215bc0634 $$$$ 159434 ROtclserve11150011252D 0 0.00000 0.000001075231 41 42 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 4.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 4.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 1.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -4.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -3.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -3.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -4.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -3.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 159434 > CC1(C)CC(=O)C(C)(CCC2=CC=CC=C2)C(=O)C1 > bca4b693a529076d $$$$ 159435 ROtclserve11150011252D 0 0.00000 0.000001075240 11 11 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.6739 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3952 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -1.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -0.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 1 2 1 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 159435 > 41498-12-8 > BrC1=C(Br)C(=O)CC1=O > 423ae5bae7d8e596 $$$$ 159436 ROtclserve11150011252D 0 0.00000 0.000001075241 11 11 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.5784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.5784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.5784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.5784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 1 4 1 0 0 0 0 4 11 1 0 0 0 0 7 10 1 0 0 0 0 6 9 1 0 0 0 0 M END > 159436 > 18838-41-0 > BrC1=C(Br)C(=O)C(Br)(Br)C1=O > 02a115e9d604225b $$$$ 159437 ROtclserve11150011252D 0 0.00000 0.000001075242 27 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 159437 > 305-30-6 > N=C(NC1=CC=CC=C1)C2=CC=CC=C2 > e8965e4f88cf08e6 $$$$ 159438 ROtclserve11150011252D 0 0.00000 0.000001075243 29 30 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 159438 > 1986-61-4 > [O-][N+](=O)C1=CC=C(NC(=N)C2=CC=CC=C2)C=C1 > 9fd859eb0d108fb6 $$$$ 159439 ROtclserve11150011252D 0 0.00000 0.000001075246 27 28 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 159439 > 34918-79-1 > [O-][N+](=O)C1=CC=C(C=C1)N=C(Cl)C2=CC=CC=C2 > 6a2f7e191f5ac53e $$$$ 159440 ROtclserve11150011252D 0 0.00000 0.000001075247 42 44 0 0 0 0 0 0 0 0 1 V2000 7.2641 -0.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6660 -0.5346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6660 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 1.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 1.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -0.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -1.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 3.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 2.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0601 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 159440 > 51037-21-9 > OC(=O)[CH]1[CH]2CCCCC2=C3CCCC[CH]3[CH]1C(O)=O > 4aae21f1a3d7b149 $$$$ 159441 ROtclserve11150011252D 0 0.00000 0.000001075272 38 39 0 0 0 0 0 0 0 0 1 V2000 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 159441 > CC1(C)CC(=O)C=C(C1)OCCC2=CC=CC=C2 > 47ae9015b2af3131 $$$$ 159442 ROtclserve11150011252D 0 0.00000 0.000001075297 39 43 0 0 0 0 0 0 0 0 1 V2000 4.3723 -0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.5757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 -1.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -2.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -3.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 -2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 3.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 2.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -1.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -1.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -4.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 -4.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -2.7839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 3.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 4.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 3.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 2.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -0.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 2.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 13 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 159442 > O=C1N=C(NC2=CC=CC=C2)C3=C1C4=C(C=CC=C4)C5=C3C=CC=C5 > 60e2724855077011 $$$$ 159443 ROtclserve11150011252D 0 0.00000 0.000001075300 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 2.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 2.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 2 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 159443 > COC1=CC2=C(C=NNC(N)=O)C(=CC=C2C=C1)OC > abd168f3bbc70a77 $$$$ 159444 ROtclserve11150011252D 0 0.00000 0.000001075302 30 30 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 3 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 M CHG 4 12 1 14 -1 18 1 20 -1 M END > 159444 > CC[CH](OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)C#C > 8589a791364130bf $$$$ 159445 ROtclserve11150011252D 0 0.00000 0.000001075312 34 34 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 4 12 1 14 -1 18 1 20 -1 M END > 159445 > 66591-32-0 > CCC(CC)OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O > 2f6d2bd9d559db40 $$$$ 159446 ROtclserve11150011252D 0 0.00000 0.00000117950 999-99-9 87 94 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6652 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5312 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5312 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3316 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3316 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7309 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3316 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7309 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9323 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6448 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9323 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6541 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9398 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9323 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0207 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7926 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1059 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7568 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9331 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7301 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7947 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5950 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6335 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1079 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2804 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9786 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5606 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2432 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5429 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1444 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1496 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4310 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7258 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3719 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9224 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 46 48 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 36 42 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 10 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 M END > 159446 > 999-99-9 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.COC8=CC=C9C=CC=CC9=C8C(Br)=C(C)C(O)=O > c81ef26ad9bb0076 $$$$ 159447 ROtclserve11150011252D 0 0.00000 0.000001075333 33 34 0 0 0 0 0 0 0 0 1 V2000 4.2321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 159447 > 51111-30-9 > CC1(C)CCC2(CC1)CC(=O)OC(=O)C2 > 9bf1265cc8ff39ca $$$$ 159448 ROtclserve11150011252D 0 0.00000 0.000001075335 24 25 0 0 0 0 0 0 0 0 1 V2000 6.7754 -1.5850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -0.9973 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0709 1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 -0.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3427 0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 0.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 1.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 1.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 159448 > C[C]1(C[Hg]Cl)CC2=CC=CC=C2O1 > 032e328e32bd7e87 $$$$ 159449 ROtclserve11150011252D 0 0.00000 0.000001075347 36 36 0 0 0 0 0 0 0 0 1 V2000 5.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 1.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 159449 > 51111-28-5 > CC1(C)CCC(CC1)(CC(O)=O)CC(O)=O > 30e39795429266a8 $$$$ 159450 ROtclserve11150011252D 0 0.00000 0.000001075368 30 31 0 0 0 0 0 0 0 0 1 V2000 5.1448 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2139 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -1.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -1.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -1.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 1.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 0.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 0.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 1.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 159450 > 51111-15-0 > CC1(C)CCC2(CC1)CC(=O)OC2=O > dce97d58ff27ad63 $$$$ 159451 ROtclserve11150011252D 0 0.00000 0.000001075370 94 97 0 0 0 0 0 0 0 0 1 V2000 10.7263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2506 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3865 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3904 -0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6202 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 -1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6202 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6086 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4688 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7369 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1224 1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3904 1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2622 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1063 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3463 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9385 -2.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7863 -2.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5627 -1.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6130 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6015 3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7850 2.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0021 3.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1526 3.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0407 3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1964 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4331 2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4345 1.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6581 2.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8103 2.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -2.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 -3.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 -3.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5209 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 2.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 2.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 1.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 5 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 28 36 1 0 0 0 0 33 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 34 41 2 0 0 0 0 39 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 36 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 43 47 1 0 0 0 0 46 48 2 0 0 0 0 35 49 1 0 0 0 0 49 50 2 0 0 0 0 29 50 1 0 0 0 0 50 51 1 0 0 0 0 2 52 2 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 8 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 49 91 1 0 0 0 0 51 92 1 0 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 M END > 159451 > CC(C)C1=C(OC(C)=O)C(=CC2=C1C=C(C)C(=C2OC(C)=O)C3=C(OC(C)=O)C4=C(C=C3C)C(=C(OC(C)=O)C(=C4)OC(C)=O)C(C)C)OC(C)=O > d24ddf8b6b852138 $$$$ 159452 ROtclserve11150011252D 0 0.00000 0.00000117956 999-99-9 70 72 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9961 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4882 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9961 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9961 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4882 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3942 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4766 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3942 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2583 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3368 -3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6049 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2583 -1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3817 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5215 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2535 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4810 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6861 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3061 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4694 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2559 0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3773 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0206 -3.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8701 -3.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6530 -2.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3011 -2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0644 -3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9086 -3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7965 -1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3889 3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6024 -0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8377 3.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 3.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 2.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5572 2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9497 3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 9 12 1 0 0 0 0 16 22 1 0 0 0 0 20 24 1 0 0 0 0 30 32 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 159452 > 999-99-9 > CO.CC(C)C1=C(O)C(=CC2=C1C=C(C)C(=C2O)C3=C(O)C4=C(C=C3C)C(=C(O)C(=C4)O)C(C)C)O > fdb4d061c531feb3 $$$$ 159453 ROtclserve11150011252D 0 0.00000 0.000001075376 34 36 0 0 0 0 0 0 0 0 1 V2000 4.6261 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9511 -1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 3.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -1.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -3.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 0.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -0.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 4.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 3.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 4.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8279 3.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8279 1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 159453 > O=C1CC(=O)C(=O)[CH]1CCC2=C3C=CC=CC3=CC=C2 > 4ddda634388250f4 $$$$ 159454 ROtclserve11150011252D 0 0.00000 0.000001075398 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8940 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.0761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5691 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8479 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 0.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -0.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -0.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -4.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 2.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 159454 > C[CH]1C(=O)[CH](CCC2=CC=CC=C2)C(=O)C1=O > 6af48abc7e3c11b6 $$$$ 159455 ROtclserve11150011252D 0 0.00000 0.000001075423 39 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 2.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.0284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3092 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4739 2.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2928 0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 0.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 2.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 2.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2272 3.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8383 2.8345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4972 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 0.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 159455 > O=C1[CH](CCC2=CC=CC=C2)C(=O)C(=CC3=CC=CC=C3)C1=O > 15d86c3f402f67f5 $$$$ 159456 ROtclserve11150011252D 0 0.00000 0.000001075434 39 41 0 0 0 0 0 0 0 0 1 V2000 4.9483 1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.2247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -0.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 4.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 4.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 4.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 4.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 4.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -2.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.3142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9945 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -3.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 1.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5589 1.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 1.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 0.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 5.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 4.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 5.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1501 4.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1501 2.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 2.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -1.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 -4.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 20 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 159456 > OC(=O)C(=O)[CH]1C(=O)[CH](CCC2=C3C=CC=CC3=CC=C2)C(=O)C1=O > d2ff9a0198bcf312 $$$$ 159457 ROtclserve11150011252D 0 0.00000 0.000001075445 31 35 0 0 0 0 0 0 0 0 1 V2000 2.4343 0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -1.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -2.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -3.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 -2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 3.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 0.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 3.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 0.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -3.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -3.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -3.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 -1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 2.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -3.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -2.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -0.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 12 18 1 0 0 0 0 15 18 2 0 0 0 0 2 14 1 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 159457 > 23749-58-8 > O=C1N2C3=C(C=CC=C3)N=C2C4=CC=CC5=CC=CC1=C45 > b496f44ec7a68534 $$$$ 159458 ROtclserve11150011252D 0 0.00000 0.000001075447 40 44 0 0 0 0 0 0 0 0 1 V2000 2.4343 -1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -2.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -3.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -4.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -4.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -4.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 -4.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -3.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -1.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 4.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 4.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 3.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 2.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -1.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -5.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -4.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -2.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -5.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -4.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 -3.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 0.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 5.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 5.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 4.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 3.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 4.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 2.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 0.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 16 26 1 0 0 0 0 19 26 2 0 0 0 0 2 18 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 159458 > CCOC(=O)C1=CC2=C(C=C1)N3C(=O)C4=C5C(=CC=C4)C=CC=C5C3=N2 > 0a34b907450d6c8b $$$$ 159459 ROtclserve11150011252D 0 0.00000 0.000001075467 41 44 0 0 0 0 0 0 0 0 1 V2000 7.2158 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0759 1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8680 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7339 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6360 -0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6280 1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7180 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7180 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 -0.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9700 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -3.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9738 -1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7266 -1.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 -0.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1613 1.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 2.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 3.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4490 2.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 0.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -0.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -2.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -2.4843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -2.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7319 -1.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 14 26 2 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 159459 > CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C4C(=CC=C3)C=CC=C4C2=O > f674fd82bda910a0 $$$$ 159460 ROtclserve11150011252D 0 0.00000 0.000001075473 43 46 0 0 0 0 0 0 0 0 2 V2000 7.2158 1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0759 1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8680 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7339 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6360 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6280 1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7180 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7180 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 0.0901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9700 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -2.2745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1894 -3.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6928 -2.2783 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4733 -1.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7266 -1.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 -0.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1613 1.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 2.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 3.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4490 2.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 -2.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -0.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -2.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -0.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 14 29 2 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 18 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > 159460 > CCOC(=O)C1=CC(=C(C=C1)N2C(=O)C3=C4C(=CC=C3)C=CC=C4C2=O)[N+]([O-])=O > 450bd0bba0dba3ac $$$$ 159461 ROtclserve11150011252D 0 0.00000 0.000001075485 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5772 -1.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -1.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -1.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 2.5580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 3.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 2.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 2.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -3.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4727 -2.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 -1.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 1.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 -0.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 1.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -0.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -3.6263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -3.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -4.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -4.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 1 17 1 0 0 0 0 16 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 159461 > C[CH]1SC(=NC1=O)NC2=CC=C(C=C2)S(N)(=O)=O > 9c62612736bff286 $$$$ 159462 ROtclserve11150011252D 0 0.00000 0.000001075501 60 61 0 0 0 0 0 0 0 0 1 V2000 7.3301 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 8.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 8.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -8.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 2 0 0 0 0 16 31 2 0 0 0 0 8 32 2 0 0 0 0 10 33 1 0 0 0 0 33 34 2 0 0 0 0 13 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 9 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 159462 > OCCNS(=O)(=O)C1=CC=C(NC(=O)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NCCO)C=C1 > faa95d4c070167fd $$$$ 159463 ROtclserve11150011252D 0 0.00000 0.000001075526 63 64 0 0 0 0 0 0 0 0 1 V2000 10.7942 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 7.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 6.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 2 0 0 0 0 21 30 1 0 0 0 0 30 31 2 0 0 0 0 18 31 1 0 0 0 0 16 32 2 0 0 0 0 9 33 2 0 0 0 0 11 34 1 0 0 0 0 34 35 2 0 0 0 0 14 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 10 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 159463 > C[CH](O)CNS(=O)(=O)C1=CC=C(NC(=O)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC[CH](C)O)C=C1 > ec9dc58cfd1d2d4f $$$$ 159464 ROtclserve11150011252D 0 0.00000 0.000001075551 37 37 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 159464 > CC(C)C(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCO > 2e8c3be25566fda6 $$$$ 159465 ROtclserve11150011252D 0 0.00000 0.000001075576 46 46 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 2 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 159465 > CC(C)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC(C)(C)O > 9949e315704546c3 $$$$ 159466 ROtclserve11150011252D 0 0.00000 0.000001075601 56 58 0 0 0 0 0 0 0 0 1 V2000 9.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 2 26 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 159466 > CCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3 > 1700afe26fc29948 $$$$ 159467 ROtclserve11150011252D 0 0.00000 0.000001075612 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 159467 > CCN(C(C)=O)C1=CC=C(C=C1)S(Cl)(=O)=O > 300df7396f907106 $$$$ 159468 ROtclserve11150011252D 0 0.00000 0.000001075624 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 159468 > 39169-92-1 > CN(C(C)=O)C1=CC=C(C=C1)S(Cl)(=O)=O > 4f9471de3c935fb5 $$$$ 159469 ROtclserve11150011252D 0 0.00000 0.000001075634 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 159469 > CC(C)CC(=O)NC1=CC=C(C=C1)S(Cl)(=O)=O > 80e87927dded6f74 $$$$ 159470 ROtclserve11150011252D 0 0.00000 0.000001075659 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 159470 > CC(C)C(=O)NC1=CC=C(C=C1)S(Cl)(=O)=O > 4d3c60caaf612d35 $$$$ 159471 ROtclserve11150011252D 0 0.00000 0.000001075682 46 49 0 0 0 0 0 0 0 0 1 V2000 4.3934 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8949 3.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 4.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 3.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7101 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9140 -1.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5772 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 159471 > 30082-52-1 > COC(=O)C1=C(N(C2=CC=CC=C2)C(=C1)C3=CC=CC=C3)C4=CC=CC=C4 > b5c35e14c283bda6 $$$$ 159472 ROtclserve11150011252D 0 0.00000 0.000001075684 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5201 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -2.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 3.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 3.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 0.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -3.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 4.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 3.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 4.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9618 3.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9618 1.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 0.8633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 159472 > CC1=CC(=C(C)N1C2=C3C=CC=CC3=CC=C2)C(O)=O > 74fb682205b4fd37 $$$$ 159473 ROtclserve11150011252D 0 0.00000 0.000001075689 44 45 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 159473 > CC1=C(N)C(=C(C(=C1)C)C2=C(C)C(=C(C)C=C2C)[N+]([O-])=O)C > de348cfb61eb2fcf $$$$ 159474 ROtclserve11150011252D 0 0.00000 0.000001075692 52 55 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 3.8823 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0727 4.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 4.3723 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 -3.5205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4573 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 -4.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 -3.5090 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4157 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.6806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -0.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 -2.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 0.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 -2.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -2.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 2 34 2 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 4 12 1 14 -1 17 1 23 -1 M END > 159474 > CC(=O)NC1=C(C2=C(C=C1)C(=CC=C2)[N+]([O-])=O)C3=C(NC(C)=O)C=CC4=C(C=CC=C34)[N+]([O-])=O > bee24af1f450ab09 $$$$ 159475 ROtclserve11150011252D 0 0.00000 0.000001075700 44 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 159475 > 60410-97-1 > CC1=C(N)C(=C(C(=C1)C)C2=C(C)C(=C(C)C=C2C)N)C > d5b59547d62efbb1 $$$$ 159476 ROtclserve11150011252D 0 0.00000 0.000001075702 47 48 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 22 23 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 M CHG 4 16 1 18 -1 24 1 26 -1 M END > 159476 > CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)C2=C(C=CC(=C2Br)[N+]([O-])=O)[N+]([O-])=O > de4355bcf0c5a03d $$$$ 159477 ROtclserve11150011252D 0 0.00000 0.000001075719 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 159477 > COC1=C(OC)C(=C2C(=O)OC(=O)C2=C1C(C)C)C(O)=O > 6a62bdd04907c6ab $$$$ 159478 ROtclserve11150011252D 0 0.00000 0.000001075735 24 26 0 0 0 0 0 0 0 0 1 V2000 5.5321 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 -1.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 -1.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -0.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 0.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 0.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 159478 > 530-53-0 > O=C1N2CCCC2=NC3=C1C=CC=C3 > c4227ce3c20e8d30 $$$$ 159479 ROtclserve11150011252D 0 0.00000 0.000001075736 88 93 0 0 0 0 0 0 0 0 1 V2000 7.2641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7446 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6047 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8728 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3942 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 -1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1941 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6941 -2.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3942 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 2.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2850 2.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1381 3.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 3.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1766 3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3323 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5690 2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0863 0.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9323 0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7021 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7021 -0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9323 0.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0863 0.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 -2.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -3.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -3.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 -2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 2 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 2 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 6 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 38 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 47 48 1 0 0 0 0 42 48 1 0 0 0 0 37 49 2 0 0 0 0 2 50 2 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 M END > 159479 > COC1=C(C(C)C)C2=C3C(=C(C(=C2OC(C)=O)C)C4=C(C)C(=C5C(=C(OC)C(=C6C(=O)OC4=C56)OC)C(C)C)OC(C)=O)OC(=O)C3=C1OC > 80110f37c03921ff $$$$ 159480 ROtclserve11150011252D 0 0.00000 0.000001075746 37 39 0 0 0 0 0 0 0 0 1 V2000 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 159480 > OC1=C2C=CC=CC2=NC(=N1)CCCOC3=CC=CC=C3 > e44fe005a2e04e09 $$$$ 159481 ROtclserve11150011252D 0 0.00000 0.000001075759 30 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 159481 > COC1=CC=CC(=C1OC)C(C)(C)O > 9c2cf8aafa9fdf8a $$$$ 159482 ROtclserve11150011252D 0 0.00000 0.000001075764 40 41 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 159482 > NC(=O)C1=C(NC(=O)CCCOC2=CC=CC=C2)C=CC=C1 > c4845a7204639ae5 $$$$ 159483 ROtclserve11150011252D 0 0.00000 0.000001075771 23 23 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 159483 > ClCCNS(=O)(=O)C1=CC=C(Br)C=C1 > 0814a20c65da7861 $$$$ 159484 ROtclserve11150011252D 0 0.00000 0.000001075796 30 30 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 159484 > CC(C)(O)CNS(=O)(=O)C1=CC=C(Br)C=C1 > 1dc47c205633d4ea $$$$ 159485 ROtclserve11150011252D 0 0.00000 0.000001075821 92 97 0 0 0 0 0 0 0 0 1 V2000 13.3923 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -1.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3161 -2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4623 1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4511 1.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8082 2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1189 1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0123 1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7723 1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8181 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9075 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8144 -2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6613 -2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4344 -1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6569 -0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8598 -0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 -2.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2163 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0632 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8363 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4842 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 -3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 -3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0503 1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3976 3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6156 3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2189 2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 7 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 26 34 2 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 25 39 1 0 0 0 0 39 40 1 0 0 0 0 23 40 1 0 0 0 0 41 42 1 0 0 0 0 40 42 1 0 0 0 0 6 43 1 0 0 0 0 43 44 1 0 0 0 0 4 44 1 0 0 0 0 45 46 1 0 0 0 0 44 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 33 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 40 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 44 89 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 M END > 159485 > CCOC1=C(C(C)C)C2=CC(=C(C3=C2C(=C1OC)[CH](OC)O3)C4=C(C)C=C5C(=C(OCC)C(=C6[CH](OC)OC4=C56)OC)C(C)C)C > 6c3da52eeb35b483 $$$$ 159486 ROtclserve11150011252D 0 0.00000 0.000001075824 112119 0 0 0 0 0 0 0 0 1 V2000 14.2583 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -4.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4623 1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4511 1.1993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1189 1.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8082 2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4761 3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4546 3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 4.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8118 5.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8333 5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1654 4.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -1.1993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0055 -1.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 -4.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -5.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 -4.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9483 -0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7953 -0.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5683 0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0497 -2.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4482 -3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1369 -3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7383 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9063 -4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -4.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1463 -4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8144 -2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6613 -2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4344 -1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6569 -0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8598 -0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9075 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0503 1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7256 1.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2016 3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6472 2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7291 4.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2258 5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6407 5.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5587 4.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 -1.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 -4.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -5.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 -4.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8181 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 2 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 17 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 31 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 35 43 2 0 0 0 0 43 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 34 48 1 0 0 0 0 48 49 1 0 0 0 0 32 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 52 57 1 0 0 0 0 16 58 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 10 68 1 0 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 15 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 42 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 49102 1 0 0 0 0 50103 1 0 0 0 0 51104 1 0 0 0 0 53105 1 0 0 0 0 54106 1 0 0 0 0 55107 1 0 0 0 0 56108 1 0 0 0 0 57109 1 0 0 0 0 58110 1 0 0 0 0 58111 1 0 0 0 0 58112 1 0 0 0 0 M END > 159486 > CCCC1=C(OCC)C(=C2[CH](NNC3=CC=CC=C3)OC4=C(C(=CC1=C24)C)C5=C(C)C=C6C(=C(OCC)C(=C7[CH](NNC8=CC=CC=C8)OC5=C67)OC)CCC)OC > 392df87f95cd8b16 $$$$ 159487 ROtclserve11150011252D 0 0.00000 0.000001075838 92 97 0 0 0 0 0 0 0 0 1 V2000 13.3923 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -4.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -1.1993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3161 -2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4623 1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4511 1.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8082 2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1189 1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0123 1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7723 1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8181 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9075 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8144 -2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6613 -2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4344 -1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6569 -0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8598 -0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0497 -2.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4482 -3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1369 -3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7383 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9063 -4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -4.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1463 -4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 -3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 -3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0503 1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3976 3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6156 3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2189 2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 7 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 26 34 2 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 25 39 1 0 0 0 0 39 40 1 0 0 0 0 23 40 1 0 0 0 0 41 42 1 0 0 0 0 40 42 1 0 0 0 0 6 43 1 0 0 0 0 43 44 1 0 0 0 0 4 44 1 0 0 0 0 45 46 1 0 0 0 0 44 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 33 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 40 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 44 89 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 M END > 159487 > CCCC1=C(OCC)C(=C2[CH](OC)OC3=C2C1=CC(=C3C4=C(C)C=C5C(=C(OCC)C(=C6[CH](OC)OC4=C56)OC)CCC)C)OC > da6358dd3e73badc $$$$ 159488 ROtclserve11150011252D 0 0.00000 0.000001075843 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 159488 > 4676-58-8 > COC1=CC2=C(C=C(C)C(=C2)C)C=C1OC > 446158808a919316 $$$$ 159489 ROtclserve11150011252D 0 0.00000 0.000001075845 45 48 0 0 0 0 0 0 0 0 1 V2000 5.9286 1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 0.7392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8907 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -3.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -0.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 3.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -1.3188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5033 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -0.9024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6830 0.1335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5950 0.5437 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -1.4933 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 1.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 2.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -2.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -4.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -4.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 3.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 4.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 -1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -2.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4313 -2.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -2.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1410 -0.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 -0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 159489 > C[CH]1[CH](Br)[CH](Br)[CH](C)C2=C(OC(=C12)C3=CC=CC=C3)C4=CC=CC=C4 > dd355adcd96039bd $$$$ 159490 ROtclserve11150011252D 0 0.00000 0.000001075857 34 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 159490 > COC1=CC=C(C=C1OC)C(=O)[CH](C)CC(O)=O > a972be78521c781d $$$$ 159491 ROtclserve11150011252D 0 0.00000 0.000001075882 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.0241 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 159491 > COC1=CC2=C(C=C(I)C(=C2)C)C=C1OC > 9b2302d919878f5c $$$$ 159492 ROtclserve11150011252D 0 0.00000 0.000001075884 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 159492 > 58698-35-4 > COC1=CC2=C(C=CC=C2)C=C1C(=O)NN > d14570e9c6fc4bef $$$$ 159493 ROtclserve11150011252D 0 0.00000 0.000001075886 76 81 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1912 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5963 1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5850 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2529 1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 -1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 -2.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 -1.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 -0.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 -0.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 -0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 -0.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 2 0 0 0 0 8 31 1 0 0 0 0 30 32 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 9 37 2 0 0 0 0 38 39 1 0 0 0 0 37 39 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 34 42 2 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > 159493 > COC1=C(OC)C2=C3C(=C(C(=CC3=C1C(C)C)C)C4=C5OC(=O)C6=C(OC)C(=C(C(C)C)C(=C56)C=C4C)OC)OC2=O > 922727e27c6ef5ef $$$$ 159494 ROtclserve11150011252D 0 0.00000 0.000001075895 86 91 0 0 0 0 0 0 0 0 1 V2000 13.3923 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1912 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 -1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -1.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4501 -2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5963 1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5850 1.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9422 2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2529 1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 -0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 -0.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 -1.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 -0.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 -0.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 -2.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 -3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1843 1.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7496 3.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3529 2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 7 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 23 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 25 32 2 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 22 38 1 0 0 0 0 39 40 1 0 0 0 0 38 40 1 0 0 0 0 6 41 1 0 0 0 0 41 42 1 0 0 0 0 4 42 1 0 0 0 0 43 44 1 0 0 0 0 42 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 31 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 42 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 M END > 159494 > 31591-07-8 > CO[CH]1OC2=C3C(=CC(=C2C4=C(C)C=C5C(=C(OC)C(=C6[CH](OC)OC4=C56)OC)C(C)C)C)C(=C(OC)C(=C13)OC)C(C)C > 5eb56f2b83f20006 $$$$ 159495 ROtclserve11150011252D 0 0.00000 0.000001075899 60 60 0 0 0 0 0 0 0 0 1 V2000 11.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 2 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 M END > 159495 > CCCCN(CCCC)CCCOC1=C(C=CC(=C1)C)C(C)C > 1d7d32fec114e521 $$$$ 159496 ROtclserve11150011252D 0 0.00000 0.000001075922 45 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 M END > 159496 > CCN(CC)CCOC1=C(C)C=CC(=C1)C(C)C > ad76a37fdf709b9f $$$$ 159497 ROtclserve11150011252D 0 0.00000 0.000001075934 37 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 159497 > 32599-09-0 > CCN(CC)CCOC1=C(OC)C=CC=C1 > 793d655fa1698de0 $$$$ 159498 ROtclserve11150011252D 0 0.00000 0.000001075942 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 10 13 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 159498 > 14233-26-2 > CCN(CC)CCOC1=CC=C(Br)C=C1 > b61538ec8586e1d6 $$$$ 159499 ROtclserve11150011252D 0 0.00000 0.000001075953 37 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 159499 > 32599-11-4 > CCN(CC)CCOC1=CC=CC(=C1)OC > 73c031216ea26277 $$$$ 159500 ROtclserve11150011252D 0 0.00000 0.000001075964 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 159500 > 32599-13-6 > CCN(CC)CCOC1=CC=C(OC)C=C1 > 382141d10fa566d2 $$$$ 159501 ROtclserve11150011252D 0 0.00000 0.000001075976 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 159501 > CCN(CC)CCOC1=CC(=CC=C1)O > 56489d6a3d5d0eb4 $$$$ 159502 ROtclserve11150011252D 0 0.00000 0.000001075989 47 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 159502 > CC(C)C1=C(OC2=C(C=CC(=C2)C)C(C)C)C=C(C)C=C1 > f71d804868cbfb95 $$$$ 159503 ROtclserve11150011252D 0 0.00000 0.000001076003 39 42 0 0 0 0 0 0 0 0 1 V2000 2.7765 0.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -3.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -2.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.6617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5135 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 2.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 1.6276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7723 0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -3.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -4.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 -3.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6697 -2.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5242 -1.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 0.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 -0.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 2.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 2.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 1.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 2.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 3.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 4.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 3.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 1.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 3 16 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 159503 > 1096-50-0 > O=C(C1=CC=CC=C1)C2=C([CH]3C[CH]2C=C3)C(=O)C4=CC=CC=C4 > 102a761174ede9ac $$$$ 159504 ROtclserve11150011252D 0 0.00000 0.000001076008 44 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 159504 > 27720-54-3 > CC1=C(C)CC(=C(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > 9b6c40d051171586 $$$$ 159505 ROtclserve11150011252D 0 0.00000 0.000001076012 43 45 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -0.0241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 0.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2229 -0.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5904 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1285 -0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 2 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 4 11 1 0 0 0 0 18 21 1 0 0 0 0 1 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > 159505 > NC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=C(C=CC3=C(C=C2)S(O)(=O)=O)S(O)(=O)=O > 49256f536b414026 $$$$ 159506 ROtclserve11150011252D 0 0.00000 0.000001076015 41 43 0 0 0 0 0 0 0 0 1 V2000 3.8081 -0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -1.7186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.2521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8518 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 1.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -1.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -1.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -0.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -0.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -2.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -0.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -0.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 1.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 2.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 3.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 3.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 3.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 2.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 0.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -2.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 -2.2555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7799 -2.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5530 -1.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 159506 > 19825-62-8 > C[CH]1CCC2=C(C1)C3=C(O)C=C(C)C=C3OC2(C)C > a6054fd43f76f7a8 $$$$ 159507 ROtclserve11150011252D 0 0.00000 0.000001076021 44 46 0 0 0 0 0 0 0 0 1 V2000 7.3075 -0.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0072 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8789 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 1.7566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2717 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3941 0.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3941 -1.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5882 -1.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3711 -2.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 -2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6111 -2.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 0.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 0.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 1.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 2.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 2.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 2.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 1.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 1.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 2.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 1.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 1.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 2.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 2.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 2 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 159507 > CCCCC[CH]1CC(=O)C2=C(C1)OC(=O)C3=C2C=C(C)C=C3 > eee045d234b90eda $$$$ 159508 ROtclserve11150011252D 0 0.00000 0.000001076046 46 47 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 5.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 6.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 5.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 159508 > CCCCCC#C[CH](C)OC(=O)NC1=C2C=CC=CC2=CC=C1 > 98246b9ece04148b $$$$ 159509 ROtclserve11150011252D 0 0.00000 0.000001076071 65 67 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 1.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 22 30 1 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 159509 > CCCCCC1=CC=C(OCC2=CC=CC=C2)C(=C1OC)C3=C(C=CC(=C3)C)C(C)=C > 835da58d38e26290 $$$$ 159510 ROtclserve11150011252D 0 0.00000 0.000001076076 28 30 0 0 0 0 0 0 0 0 1 V2000 2.9562 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -0.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -0.8085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 2.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 2.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 1.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 0.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 159510 > 59156-35-3 > OC1=C2C3=C(CCCC3)C(=O)OC2=CC=C1 > cc3f6b950b96dc7d $$$$ 159511 ROtclserve11150011252D 0 0.00000 0.000001076077 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 159511 > COC1=CC(=C(C=C1OC)[CH](C)CC(O)=O)Br > 70f21a1a57434a01 $$$$ 159512 ROtclserve11150011252D 0 0.00000 0.000001076094 60 64 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 1.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 0.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 0.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2852 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 0.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6424 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6639 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 -2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7406 -3.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 -3.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -2.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 -4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 0.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6704 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4122 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6221 -0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 3.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 1.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 0.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 2.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 2.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 1.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 0.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 -0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -1.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -1.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -0.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6838 -2.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1529 -3.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 -2.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -4.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 -5.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -4.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 -0.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 0.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4318 -1.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 -1.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -0.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 4.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 5.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 4.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 3.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 3.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 1.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 159512 > CC1=CC2=C(C=C1)C(C)(C)O[CH]3C[C]4(CC[CH]23)OC(C)(C)C5=C4C=CC(=C5)C > 873c63e6a4abe4dd $$$$ 159513 ROtclserve11150011252D 0 0.00000 0.000001076116 65 67 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6822 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 5 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 21 30 1 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 159513 > CCCCCC1=CC=C(O)C(=C1OCC2=CC=CC=C2)C3=C(C=CC(=C3)C)C(C)(C)O > 34941ff2e19365a8 $$$$ 159514 ROtclserve11150011252D 0 0.00000 0.000001076121 42 44 0 0 0 0 0 0 0 0 1 V2000 5.6290 3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 4.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 2.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 -0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -4.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -4.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -4.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4550 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 -2.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 -3.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5890 -1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 3.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 3.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 0.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 1.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 0.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 20 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 159514 > CCCCCC1=CC=C2OC(=O)C3=C(C=C(C)C=C3)C2=C1O > dba55b76d5720668 $$$$ 159515 ROtclserve11150011252D 0 0.00000 0.000001076143 37 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 159515 > CN(C(=O)CCC(O)=O)C1=C(C)C(=C(C)C=C1C)Br > 225c16c943effe94 $$$$ 159516 ROtclserve11150011252D 0 0.00000 0.000001076162 54 55 0 0 0 0 0 0 0 0 1 V2000 6.3301 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 4 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 18 19 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 159516 > OC1=CC(=CC=C1)C2=CC=CC(=C2)OCCCCCCCCCCBr > 75b459c9dc2074ea $$$$ 159517 ROtclserve11150011252D 0 0.00000 0.000001076169 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 159517 > 35485-95-1 > COC1=C(C=C(C)C=C1)N=NC2=C(OC)C=CC(=C2)C > aa10bb8f745e5997 $$$$ 159518 ROtclserve11150011252D 0 0.00000 0.000001076174 85 88 0 0 0 0 0 0 0 0 2 V2000 10.7942 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.2942 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2942 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2942 1.8660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.2942 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 2.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.2942 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2942 -1.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.2942 -1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -2.4641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5252 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 4.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9547 2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9842 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4842 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9142 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4842 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 0 0 0 0 5 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 37 39 1 0 0 0 0 2 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 42 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 40 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 7 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 19 65 1 0 0 0 0 24 66 1 0 0 0 0 26 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 41 83 1 0 0 0 0 46 84 1 0 0 0 0 48 85 1 0 0 0 0 M CHG 8 21 1 23 -1 27 1 29 -1 43 1 45 -1 49 1 51 -1 M END > 159518 > 2969-20-2 > CCCCCC1=CC(=C([CH]2C=C(C)CC[CH]2C(C)=C)C(=C1)OC(=O)C3=CC(=CC(=C3)[N+]([O-])=O)[N+]([O-])=O)OC(=O)C4=CC(=CC(=C4)[N+]([O-])=O)[N+]([O-])=O > a0e85f66d5ecb220 $$$$ 159519 ROtclserve11150011252D 0 0.00000 0.000001076184 28 31 0 0 0 0 0 0 0 0 2 V2000 7.0165 2.3042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3255 1.3531 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3036 1.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -0.5419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 1.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 1.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -0.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -1.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -2.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 -2.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9239 -1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 5 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159519 > [O-][N+](=O)C1=CC2=C(OC3=C2C=CC=C3)C4=CC=CN=C14 > 83a8ae175358aa17 $$$$ 159520 ROtclserve11150011252D 0 0.00000 0.000001076185 32 34 0 0 0 0 0 0 0 0 1 V2000 5.6328 3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1090 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 0.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 -3.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6459 -3.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4190 -2.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -0.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -0.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 2.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 159520 > CC(=O)OC1=CC=C2C(=C1)OC(=O)C3=C2C=C(C)C=C3 > ab808d7847659ec0 $$$$ 159521 ROtclserve11150011252D 0 0.00000 0.000001076189 50 53 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 4 23 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 23 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 159521 > O=C(C=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4 > c1f7124b7eb9e6d4 $$$$ 159522 ROtclserve11150011252D 0 0.00000 0.000001076192 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 159522 > CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CCO)C2=CC=CC=C2 > ba4cc6f94f508fa1 $$$$ 159523 ROtclserve11150011252D 0 0.00000 0.000001076217 31 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8301 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > 159523 > COC1=C(C=C(Cl)C=C1)C2=C(C=CC=C2[N+]([O-])=O)C(O)=O > 130f48ee3bdf5b31 $$$$ 159524 ROtclserve11150011252D 0 0.00000 0.000001076225 43 45 0 0 0 0 0 0 0 0 1 V2000 5.5244 2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 1.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -3.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6104 -0.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 0.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8879 -0.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 0.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -3.5665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 -3.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3005 -2.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -3.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -2.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -3.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 -3.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 2.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 159524 > CC1=CC(=C(C(=C1)C)C2=C(CC(O)=O)C(=O)C3=CC=CC=C3C2=O)C > 620e8372f437fa6d $$$$ 159525 ROtclserve11150011252D 0 0.00000 0.000001076250 22 22 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 6 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M CHG 4 8 1 10 -1 14 1 16 -1 M END > 159525 > 36749-41-4 > COC(=O)C1=C(Br)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O > af85fccca768c061 $$$$ 159526 ROtclserve11150011252D 0 0.00000 0.000001076252 13 12 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 1 11 1 0 0 0 0 3 6 1 0 0 0 0 7 10 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 159526 > OS(=O)(=O)C(I)(I)S(O)(=O)=O > 80e211739c2986f1 $$$$ 159527 ROtclserve11150011252D 0 0.00000 0.000001076258 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 2.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 1.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 3.5818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 3.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 3.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 1.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 1.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 159527 > COC1=CC=C(C=C1)C=C2CCC2 > ad23c9750910928a $$$$ 159528 ROtclserve11150011252D 0 0.00000 0.000001076263 32 33 0 0 0 0 0 0 0 0 1 V2000 7.7619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3819 1.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 159528 > CCOC(=O)[CH](CC)C1=NC2=CC=CC=C2O1 > db478e55310b13ee $$$$ 159529 ROtclserve11150011252D 0 0.00000 0.000001076280 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 159529 > ClC1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(Br)C=C2 > 779832b249ad4aa1 $$$$ 159530 ROtclserve11150011252D 0 0.00000 0.000001076284 47 50 0 0 0 0 0 0 0 0 1 V2000 3.6501 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -2.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 -3.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 -1.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 1.0028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 2.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 2.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 3.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2421 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1442 0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9363 1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -0.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -0.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -1.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 -0.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 -4.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6170 -3.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3901 -2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -2.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 -1.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 4.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 3.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 1.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 0.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9892 -0.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 -0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7338 0.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3970 2.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8563 2.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 159530 > COC(=O)C1=CC(=C(C)C=C1)N2C(=NN=C2C3=CC=CC=C3)C4=CC=CC=C4 > d44fa934cb394bbf $$$$ 159531 ROtclserve11150011252D 0 0.00000 0.000001076289 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 13 1 19 -1 M END > 159531 > 6781-65-3 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=CC=C2 > b75d8767df06d1c6 $$$$ 159532 ROtclserve11150011252D 0 0.00000 0.000001076290 68 71 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 7 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 31 35 1 0 0 0 0 36 37 1 0 0 0 0 26 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 21 39 1 0 0 0 0 39 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 38 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M CHG 4 11 1 17 -1 27 1 33 -1 M END > 159532 > CC1=C(C(=C(C(=C1)C)C2=C(C)C(=C(C)C=C2C)C(=O)C3=CC=C(C=C3)[N+]([O-])=O)C)C(=O)C4=CC=C(C=C4)[N+]([O-])=O > b0b8c45c69d234f8 $$$$ 159533 ROtclserve11150011252D 0 0.00000 0.000001076296 47 50 0 0 0 0 0 0 0 0 1 V2000 4.5411 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9711 -1.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 -2.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 1.0028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 2.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 2.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8762 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8273 1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0352 0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3410 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 3.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -0.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -0.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -1.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -0.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 -3.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -2.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 -1.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7473 2.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2880 2.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6249 0.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4210 -0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 -0.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 0.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 3.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 3.6881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 4.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 159533 > CC1=CC=C(C=C1)C2=NN=C(N2C3=C(C)C=CC(=C3)C(O)=O)C4=CC=CC=C4 > 8dd8e73113ae17ad $$$$ 159534 ROtclserve11150011252D 0 0.00000 0.000001076305 46 47 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 9 10 1 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 159534 > CC1=C(C)C(=C(C)C(=C1C)Br)C2=C(C)C(=C(C)C(=C2C)C)Br > 358950097a0b63d9 $$$$ 159535 ROtclserve11150011252D 0 0.00000 0.000001076307 40 41 0 0 0 0 0 0 0 0 2 V2000 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M CHG 2 15 1 21 -1 M END > 159535 > CC(C)=CC1=C(OC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=CC(=C1)C > 4bbfbe4abba0ad7d $$$$ 159536 ROtclserve11150011252D 0 0.00000 0.000001076314 32 33 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 159536 > [O-][N+](=O)C1=CC(=C(CN=NCC2=C(Cl)C=C(Cl)C=C2)C=C1)Cl > b113222ae33544b4 $$$$ 159537 ROtclserve11150011252D 0 0.00000 0.000001076323 44 47 0 0 0 0 0 0 0 0 1 V2000 4.5411 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9711 -1.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 -2.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 1.0028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 2.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 2.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4066 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 3.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3410 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0352 0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8273 1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8762 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9863 0.3545 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -0.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -0.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -1.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -0.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 -3.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -2.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 -1.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 0.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 4.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 -0.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4210 -0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2880 2.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7473 2.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 159537 > CC1=C(C=C(C=C1)C(O)=O)N2C(=NN=C2C3=CC=C(Br)C=C3)C4=CC=C(Cl)C=C4 > 683d33acdeab9819 $$$$ 159538 ROtclserve11150011252D 0 0.00000 0.000001076334 47 50 0 0 0 0 0 0 0 0 1 V2000 7.5514 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6854 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 -2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6854 -1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 -3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 0.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 2.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 1.8755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3138 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1181 -0.3387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1670 -0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4239 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4728 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2649 0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9591 0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0080 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5380 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.8614 -0.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 0.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 0.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 0.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 0.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -1.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -1.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 -3.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5528 -1.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 -0.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4199 1.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 1.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 3.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 159538 > CC1=CC(=C(N2C(=NN=C2C3=CC=C(Br)C=C3)C4=CC=C(Cl)C=C4)C(=C1)C)C > 588c8ca2216a40ad $$$$ 159539 ROtclserve11150011252D 0 0.00000 0.000001076341 27 28 0 0 0 0 0 0 0 0 1 V2000 7.6414 -1.5850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 -0.9973 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.5850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9369 1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5329 -0.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 0.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 1.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 1.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 1.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 10 14 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 159539 > CC1=CC=C2O[C](C)(C[Hg]Cl)CC2=C1 > be993a0406bcee6d $$$$ 159540 ROtclserve11150011252D 0 0.00000 0.000001076353 50 55 0 0 0 0 0 0 0 0 1 V2000 8.0389 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 0.5435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7161 -0.5564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7443 -0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2178 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 -1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7830 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0408 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7479 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 -0.4224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2161 -1.4224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6412 -1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -3.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 -1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 -2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -4.4072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0288 -2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 2.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0175 3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 3.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 4.4072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 0.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7777 -2.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6545 -2.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6579 -1.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 -2.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1943 0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9107 -0.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3462 -0.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5851 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -1.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -3.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5907 -3.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4495 -1.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 2.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 3.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 2.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8701 1.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 13 25 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 159540 > CC1=CC2=C(C=C1C)[C]3(O[C]2([CH]4[CH]3C(=O)OC4=O)C5=CC=C(Cl)C=C5)C6=CC=C(Cl)C=C6 > ebb3f54dcf85fadb $$$$ 159541 ROtclserve11150011252D 0 0.00000 0.000001076363 56 58 0 0 0 0 0 0 0 0 1 V2000 5.5000 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -1.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -0.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 3.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 4.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 159541 > CC1=CC(=C([CH]2CC=CC[CH]2C(=O)C3=C(C)C=C(C)C=C3C)C(=C1)C)C > 2c156b1f6ee2fbad $$$$ 159542 ROtclserve11150011252D 0 0.00000 0.000001076375 41 44 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 -4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 159542 > 27720-47-4 > CC1=CC2=C(OC(=C2C=C1C)C3=CC=CC=C3)C4=CC=CC=C4 > 9e2a605bbe7741e4 $$$$ 159543 ROtclserve11150011252D 0 0.00000 0.000001076376 43 46 0 0 0 0 0 0 0 0 1 V2000 5.8356 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5950 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -4.5880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -3.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -0.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 4.5880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 3.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 2.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -1.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 1.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 1.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8493 -0.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 0.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 1.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -1.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -4.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -2.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 3.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 2.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 3.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -1.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 -1.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8810 -1.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 -1.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 159543 > CC1=C(C)CC2=C(OC(=C2C1)C3=CC=C(Cl)C=C3)C4=CC=C(Cl)C=C4 > 7e5b8f9b0379d183 $$$$ 159544 ROtclserve11150011252D 0 0.00000 0.000001076380 46 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 159544 > CC1=CC=C(C=C1)C(=O)[CH]2CC=CC[CH]2C(=O)C3=CC=C(C)C=C3 > 5b448a9128fb0c27 $$$$ 159545 ROtclserve11150011252D 0 0.00000 0.000001076392 39 42 0 0 0 0 0 0 0 0 1 V2000 4.8907 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -3.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -0.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 3.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -2.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -4.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -4.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 4.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 3.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 1.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2794 -0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 0.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 -0.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -1.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 -1.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 159545 > 74563-32-9 > C1CCC2=C(OC(=C2C1)C3=CC=CC=C3)C4=CC=CC=C4 > 853e9b7733128712 $$$$ 159546 ROtclserve11150011252D 0 0.00000 0.000001076393 47 50 0 0 0 0 0 0 0 0 1 V2000 3.4836 0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 0.2689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9495 -0.5971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6907 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -1.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -0.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 1.3688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7723 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.4029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2037 2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -2.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -3.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -3.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 -4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 0.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 -0.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 2.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 3.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 4.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 4.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 4.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.8789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 1.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 0.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 -0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 -0.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 2.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 2.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -3.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -4.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -4.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -4.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -3.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6697 -2.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5242 -1.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 159546 > CC1=CC=C(C=C1)C(=O)[CH]2[CH]3C[CH](C=C3)[CH]2C(=O)C4=CC=C(C)C=C4 > eb03c15138409961 $$$$ 159547 ROtclserve11150011252D 0 0.00000 0.000001076405 35 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 2.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 4.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 4.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 4.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 1.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 4.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 2.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 16 17 1 0 0 0 0 1 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 159547 > 57196-75-5 > CC1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C)C=C3 > 8a2934ecd29450d2 $$$$ 159548 ROtclserve11150011252D 0 0.00000 0.000001076406 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 159548 > 10182-82-8 > N[CH](CN1C=CC(=O)C(=C1)O)C(O)=O > 5ac96c6ed0071865 $$$$ 159549 ROtclserve11150011252D 0 0.00000 0.000001076431 38 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 159549 > CC(C)=C(Cl)C1=C(C)C(=C(C)C=C1C)CC(N)=O > b44ac2721e442e0a $$$$ 159550 ROtclserve11150011252D 0 0.00000 0.000001076456 44 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 159550 > CCC1=C(Br)C(=C(C(Cl)=CC(=O)NCC(O)=O)C(=C1)CC)CC > 464eac7aed443c1f $$$$ 159551 ROtclserve11150011252D 0 0.00000 0.000001076481 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 8 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 159551 > CC=C(Cl)C1=C(C)C(=C(C)C=C1C)CC(O)=O > 23a225223ca0c8a5 $$$$ 159552 ROtclserve11150011252D 0 0.00000 0.000001076498 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 159552 > 5312-67-4 > CC1=CC(=C(C(=C1)C)C(Cl)=C)C > 2bedc6ee7abb76b3 $$$$ 159553 ROtclserve11150011252D 0 0.00000 0.000001076500 32 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 159553 > CC(=O)C1=C(C)C=C(C)C(=C1C)CC(O)=O > 51d8a427380e9081 $$$$ 159554 ROtclserve11150011252D 0 0.00000 0.000001076520 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 0.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 0.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 159554 > 51385-93-4 > COC1=CC2=C(C=O)C(=CC=C2C=C1)OC > 4f127dbb2e4f7ae2 $$$$ 159555 ROtclserve11150011252D 0 0.00000 0.000001076524 27 27 0 0 0 0 0 0 0 0 1 V2000 4.6261 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -0.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 159555 > CCC(=O)C1=C(C)NC(=C1C)C > 87289b336d98678c $$$$ 159556 ROtclserve11150011252D 0 0.00000 0.000001076534 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 159556 > COC1=C(C#CC(O)=O)C(=C(Cl)C(=C1Cl)C)C > 1a191ab4cd9b1ffd $$$$ 159557 ROtclserve11150011252D 0 0.00000 0.000001076541 35 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 8 14 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 159557 > COC(=C(C)C(O)=O)C1=C(C)C(=C(C)C=C1C)Br > 13c6d40df39287d4 $$$$ 159558 ROtclserve11150011252D 0 0.00000 0.000001076546 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 159558 > COC1=C(C#CC(O)=O)C(=C(Cl)C(=C1)C)C > 19362a6973233713 $$$$ 159559 ROtclserve11150011252D 0 0.00000 0.000001076549 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 159559 > COC1=C(C(C)=O)C(=C(Cl)C(=C1)C)C > 711db4795a81e6dc $$$$ 159560 ROtclserve11150011252D 0 0.00000 0.000001076551 43 46 0 0 0 0 0 0 0 0 2 V2000 11.5426 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5426 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3352 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3352 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.3843 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8709 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8709 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3843 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M CHG 4 24 1 26 -1 29 1 31 -1 M END > 159560 > [O-][N+](=O)C1=CC(=C(NN=CC2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4)C3=O)C=C1)[N+]([O-])=O > 0d815bac56cdee7e $$$$ 159561 ROtclserve11150011252D 0 0.00000 0.000001076557 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 159561 > COC(=O)C1=CC(=C(Br)C(=C1)OC)C > 6e43a8a46429f1ee $$$$ 159562 ROtclserve11150011252D 0 0.00000 0.000001076559 23 23 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 159562 > COC(=O)C1=CC(=C(Br)C(=C1)N)C > 87363fa845aaded6 $$$$ 159563 ROtclserve11150011252D 0 0.00000 0.000001076561 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 159563 > 6698-98-2 > CC1=C(NCCC(O)=O)C2=CC=CC=C2C=C1 > 8bcb7e98671a8b05 $$$$ 159564 ROtclserve11150011252D 0 0.00000 0.000001076586 52 54 0 0 0 0 0 0 0 0 1 V2000 3.8081 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.9361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8518 3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 3.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 4.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 3.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1090 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1090 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8411 -4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 0.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 3.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 2.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 4.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 4.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 1.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4550 0.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6324 -0.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0309 -1.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3211 -0.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 -2.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8970 -3.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5856 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1871 -2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3645 -3.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7630 -4.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5311 -5.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3780 -4.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1511 -3.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 159564 > CCCCCCCC1=CC(=C2C3=C(CC[CH](C)C3)C(=O)OC2=C1)O > b83e428c3b40a8a3 $$$$ 159565 ROtclserve11150011252D 0 0.00000 0.000001076596 28 31 0 0 0 0 0 0 0 0 1 V2000 4.6660 2.6784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -3.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -2.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -3.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -3.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 159565 > NC1=C2N=CC=CC2=C3C(=C1)OC4=CC=CC=C34 > 0d02c558824fe6a6 $$$$ 159566 ROtclserve11150011252D 0 0.00000 0.000001076597 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 159566 > CC1=C(Br)C(=C(C(=C1)C)C2=C(O)C(=O)C(=C(O)C2=O)C)C > 1540ffe515356618 $$$$ 159567 ROtclserve11150011252D 0 0.00000 0.000001076601 38 39 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 6 13 1 0 0 0 0 16 24 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 159567 > CC1=C(Br)C(=C(C(=C1O)Br)C2=C(C)C(=C(C)C(=C2C)Br)[N+]([O-])=O)O > 6df7992be409e7e1 $$$$ 159568 ROtclserve11150011252D 0 0.00000 0.000001076602 46 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 12 15 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 2 27 2 0 0 0 0 13 14 1 0 0 0 0 6 16 1 0 0 0 0 22 26 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 159568 > CC(=O)OC1=C(Br)C(=C(OC(C)=O)C(=C1C)Br)C2=C(C)C(=C(C)C=C2C)Br > 0e893b02e26c8c5e $$$$ 159569 ROtclserve11150011252D 0 0.00000 0.000001076617 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 8 1 0 0 0 0 7 10 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 1 2 1 0 0 0 0 6 11 1 0 0 0 0 17 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 159569 > CC1=C(Br)C(=C(C(=C1)C)C2=C(Br)C(=O)C(=C(Br)C2=O)C)C > d099a689ae1b755e $$$$ 159570 ROtclserve11150011252D 0 0.00000 0.000001076619 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 1 5 1 0 0 0 0 6 11 1 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 159570 > CC1=C(Br)C(=C(C(=C1N)C)C2=C(O)C(=C(C)C(=C2Br)O)Br)C > 16667ade156bd73e $$$$ 159571 ROtclserve11150011252D 0 0.00000 0.000001076620 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 1 5 1 0 0 0 0 6 11 1 0 0 0 0 17 21 1 0 0 0 0 2 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 159571 > CC1=C(Br)C(=C(C(=C1)C)C2=C(O)C(=C(C)C(=C2Br)O)Br)C > 4104c7155a5efafb $$$$ 159572 ROtclserve11150011252D 0 0.00000 0.000001076622 36 37 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 21 1 0 0 0 0 6 13 1 0 0 0 0 15 24 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 159572 > CC1=C(Br)C(=O)C(=C(Br)C1=O)C2=C(C)C(=C(C)C(=C2C)Br)[N+]([O-])=O > 7fc58a7014cbff72 $$$$ 159573 ROtclserve11150011252D 0 0.00000 0.000001076625 43 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 8 24 1 0 0 0 0 23 25 2 0 0 0 0 2 26 2 0 0 0 0 17 21 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 7 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 159573 > CC(=O)OC1=CC(=O)C(=C(C1=O)C2=C(C)C(=C(C)C=C2C)Br)OC(C)=O > 3b9bcf58ed6cad94 $$$$ 159574 ROtclserve11150011252D 0 0.00000 0.000001076626 46 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 159574 > CC(=O)OC1=CC(=C(OC(C)=O)C=C1C)C2=C(C)C=C(C)C=C2C > e326c43551cf2fcb $$$$ 159575 ROtclserve11150011252D 0 0.00000 0.000001076628 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -0.7420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 -2.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 -1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 159575 > CCOC1=CC=C(C=C1N)C2=NC=CS2 > 539b07b7a294367e $$$$ 159576 ROtclserve11150011252D 0 0.00000 0.000001076638 26 27 0 0 0 0 0 0 0 0 1 V2000 4.6144 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.0342 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -0.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 0.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 0.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -1.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -1.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 2 10 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 159576 > BrCCCN1C=NC2=C(C=CC=C2)C1=O > 1ef824fb45080cc7 $$$$ 159577 ROtclserve11150011252D 0 0.00000 0.000001076663 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 13 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 8 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 159577 > CCOC(=O)C(C)=CC1=C(Br)C(=C(Br)C=C1Br)N > 7e51cbb3b70c748a $$$$ 159578 ROtclserve11150011252D 0 0.00000 0.000001076678 47 48 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 13 15 1 0 0 0 0 5 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 15 16 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 2 18 1 24 -1 M END > 159578 > CC(CBr)=CC1=C(C)C=C(C)C(=C1C)NC(=O)C2=CC=C(C=C2)[N+]([O-])=O > 9749f24d7e6d9d80 $$$$ 159579 ROtclserve11150011252D 0 0.00000 0.000001076695 35 35 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 6 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 4 11 1 13 -1 16 1 18 -1 M END > 159579 > CC(=CC1=C(C(=C(C)C(=C1C)[N+]([O-])=O)C)[N+]([O-])=O)C(O)=O > da0166e4f0578425 $$$$ 159580 ROtclserve11150011252D 0 0.00000 0.000001076704 32 32 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.1340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 11 1 17 -1 M END > 159580 > CCOC(=O)[C](C)(Br)[CH](Br)C1=CC=C(C=C1)[N+]([O-])=O > 1e6ae3495382dd45 $$$$ 159581 ROtclserve11150011252D 0 0.00000 0.000001076710 45 46 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 17 24 1 0 0 0 0 21 23 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M CHG 2 6 1 11 -1 M END > 159581 > CC(C)=C(Br)C1=C(C)C=C(C)C(=C1C)NC2=CC=C(C=C2)[N+]([O-])=O > 2e25dc43636085eb $$$$ 159582 ROtclserve11150011252D 0 0.00000 0.000001076715 32 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 4 14 1 16 -1 17 1 19 -1 M END > 159582 > CC1=C(C(=C(C=CC(O)=O)C(=C1C)[N+]([O-])=O)C)[N+]([O-])=O > 92b351195e6d9d1c $$$$ 159583 ROtclserve11150011252D 0 0.00000 0.000001076718 24 24 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 1 2 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M CHG 2 8 1 14 -1 M END > 159583 > CC(C(O)=O)=C(Br)C1=CC=C(C=C1)[N+]([O-])=O > c4439892d7d37fef $$$$ 159584 ROtclserve11150011252D 0 0.00000 0.000001076719 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 12 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 5 13 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 159584 > CC(=CC1=C(Br)C(=C(Br)C=C1Br)N)C(O)=O > d56d76c902eb4d75 $$$$ 159585 ROtclserve11150011252D 0 0.00000 0.000001076723 34 34 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 2 9 1 12 -1 M END > 159585 > CC(C)C(=O)C1=C(C)C(=C(C)C=C1C)[N+]([O-])=O > 2c9e382cf7c117f8 $$$$ 159586 ROtclserve11150011252D 0 0.00000 0.000001076726 31 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 159586 > CCCN[CH](C)C(=O)C1=CC=CC=C1 > 378a742a37d25bad $$$$ 159587 ROtclserve11150011252D 0 0.00000 0.000001076751 37 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 159587 > CCCCCN[CH](C)C(=O)C1=CC=CC=C1 > c81da0f97f4ef8c0 $$$$ 159588 ROtclserve11150011252D 0 0.00000 0.000001076758 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 159588 > CCCCN[CH](C)C(=O)C1=CC=CC=C1 > a3c3869518cb55ea $$$$ 159589 ROtclserve11150011252D 0 0.00000 0.000001076763 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 159589 > NC1=CC=C(C=C1)C2=CC=C(NC(=O)C(O)=O)C=C2 > f4638cc06c4d0542 $$$$ 159590 ROtclserve11150011252D 0 0.00000 0.000001076765 35 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7210 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 -2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -3.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -3.0379 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -1.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2596 -3.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -1.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 -0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 9 14 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 159590 > COC1=CC=C2[CH](OC(=O)C2=C1OC)C3=CC(=C(O)C=C3)Br > 4aad77dd93a5df6d $$$$ 159591 ROtclserve11150011252D 0 0.00000 0.000001076774 41 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.2487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7210 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 -2.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -2.8581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 -3.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 -4.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2423 -3.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 -0.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 159591 > COC1=CC=C2[CH](OC(=O)C2=C1OC)C3=C(OC)C=C(C)C=C3 > 551d6d1d4fe72be5 $$$$ 159592 ROtclserve11150011252D 0 0.00000 0.000001076785 39 40 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 159592 > COC1=CC=C(C=C1)C(=O)C2=C(C(O)=O)C(=C(OC)C=C2)OC > d86095b67a8d8f87 $$$$ 159593 ROtclserve11150011252D 0 0.00000 0.000001076792 44 46 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 2 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > 159593 > 27173-95-1 > [O-][N+](=O)C1=C(NS(=O)(=O)C2=CC=CC=C2)C=CC(=C1)NS(=O)(=O)C3=CC=CC=C3 > 565307e6e60e0948 $$$$ 159594 ROtclserve11150011252D 0 0.00000 0.000001076809 48 50 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 159594 > 41595-29-3 > CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(NS(=O)(=O)C3=CC=C(C)C=C3)C=C2 > 438de3e79e51b357 $$$$ 159595 ROtclserve11150011252D 0 0.00000 0.000001076817 54 56 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 2 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 159595 > CN(C1=C(C)C(=C(N(C)S(=O)(=O)C2=CC=CC=C2)C(=C1Cl)C)Cl)S(=O)(=O)C3=CC=CC=C3 > 6bd5e77b46eb014d $$$$ 159596 ROtclserve11150011252D 0 0.00000 0.000001076832 25 25 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159596 > CC(=O)O[Hg]C1=CC(=C(O)C(=C1)[N+]([O-])=O)C > 31f3f2c502f4e35d $$$$ 159597 ROtclserve11150011252D 0 0.00000 0.000001076837 25 25 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 8 1 11 -1 M END > 159597 > CC(=O)O[Hg]C1=C(O)C(=CC(=C1)C)[N+]([O-])=O > 32e1aac328f5335a $$$$ 159598 ROtclserve11150011252D 0 0.00000 0.000001076842 19 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 5 15 1 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 9 -1 M END > 159598 > 18905-50-5 > CC1=C(Cl)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O > da323eab569a2cbb $$$$ 159599 ROtclserve11150011252D 0 0.00000 0.000001076844 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 1 5 1 0 0 0 0 6 20 1 0 0 0 0 26 30 1 0 0 0 0 15 19 1 0 0 0 0 2 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 159599 > CC1=C(Br)C(=C(C(=C1)C)C2=C(Br)C(=C(C(=C2O)Br)C3=C(C)C(=C(C)C=C3C)Br)O)C > 27935dad291c43d5 $$$$ 159600 ROtclserve11150011252D 0 0.00000 0.000001076849 48 48 0 0 0 0 0 0 0 0 2 V2000 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M CHG 2 14 1 20 -1 M END > 159600 > CCCCCN(CCCCC)C(=O)C1=CC=C(C=C1)[N+]([O-])=O > d9b8d34bbab3b13e $$$$ 159601 ROtclserve11150011252D 0 0.00000 0.000001076871 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 1 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 159601 > Br[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > 8bfa3d53417a95cf $$$$ 159602 ROtclserve11150011252D 0 0.00000 0.000001076878 80 84 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.2583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 28 32 1 0 0 0 0 5 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 35 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 34 41 1 0 0 0 0 41 42 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 2 48 1 0 0 0 0 44 49 2 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 51 52 2 0 0 0 0 48 52 1 0 0 0 0 9 10 1 0 0 0 0 6 33 1 0 0 0 0 39 43 1 0 0 0 0 16 20 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 17 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 40 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 46 77 1 0 0 0 0 47 78 1 0 0 0 0 51 79 1 0 0 0 0 52 80 1 0 0 0 0 M CHG 4 24 1 30 -1 44 1 50 -1 M END > 159602 > CC1=C(Br)C(=C(C(=C1)C)C2=C(Br)C(=C(C(=C2OC(=O)C3=CC=C(C=C3)[N+]([O-])=O)Br)C4=C(C)C(=C(C)C=C4C)Br)OC(=O)C5=CC=C(C=C5)[N+]([O-])=O)C > dc45c6bd41fc1bbe $$$$ 159603 ROtclserve11150011252D 0 0.00000 0.000001076885 56 58 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 1 2 1 0 0 0 0 6 20 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 159603 > CC1=C(C)C(=C(C(=C1)C)C2=C(Br)C(=O)C(=C(Br)C2=O)C3=C(C)C(=C(C)C=C3C)C)C > d4910224de30497c $$$$ 159604 ROtclserve11150011252D 0 0.00000 0.000001076894 56 58 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 159604 > CCCCC1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=C(CCCC)C=C3 > d779d2912d17db17 $$$$ 159605 ROtclserve11150011252D 0 0.00000 0.000001076895 62 64 0 0 0 0 0 0 0 0 1 V2000 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 18 34 1 0 0 0 0 33 35 2 0 0 0 0 2 36 2 0 0 0 0 27 31 1 0 0 0 0 13 17 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 159605 > CC(=O)OC1=C(C(=O)C(=C(C1=O)C2=C(C)C(=C(C)C=C2C)Br)OC(C)=O)C3=C(C)C(=C(C)C=C3C)Br > 49630f5bf3d7acaa $$$$ 159606 ROtclserve11150011252D 0 0.00000 0.000001076916 74 76 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -2.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -3.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 2.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 6 30 1 0 0 0 0 29 31 2 0 0 0 0 5 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 32 39 1 0 0 0 0 39 40 1 0 0 0 0 2 42 2 0 0 0 0 37 41 1 0 0 0 0 23 27 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 38 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 159606 > CC(=O)OC1=C(C(=C(OC(C)=O)C(=C1OC(C)=O)C2=C(C)C(=C(C)C=C2C)Br)OC(C)=O)C3=C(C)C(=C(C)C=C3C)Br > 7056d8eb68a33681 $$$$ 159607 ROtclserve11150011252D 0 0.00000 0.000001076918 40 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 1 2 1 0 0 0 0 6 18 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 159607 > COC1=CC=C(C=C1)C2=C(Br)C(=O)C(=C(Br)C2=O)C3=CC=C(OC)C=C3 > a0a8635371f7fd0d $$$$ 159608 ROtclserve11150011252D 0 0.00000 0.000001076927 42 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 159608 > CC(=O)C1=C(C(=O)C(=C(C1=O)C2=CC=CC=C2)C(C)=O)C3=CC=CC=C3 > b9e8890bbb791b1d $$$$ 159609 ROtclserve11150011252D 0 0.00000 0.000001076933 36 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 159609 > OC1=CC=C(C=C1)C2=CC(=C(C=C2O)C3=CC=C(O)C=C3)O > f478433de319ea1b $$$$ 159610 ROtclserve11150011252D 0 0.00000 0.000001076935 62 64 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 28 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 2 38 2 0 0 0 0 13 14 1 0 0 0 0 6 26 1 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 159610 > CC(=O)OC1=C(C(=C(OC(C)=O)C(=C1Br)C2=C(C)C(=C(C)C(=C2C)Br)Br)Br)C3=C(C)C(=C(C)C(=C3C)Br)Br > 206e4c0e998ed6b0 $$$$ 159611 ROtclserve11150011252D 0 0.00000 0.000001076948 62 64 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 26 33 1 0 0 0 0 33 34 1 0 0 0 0 2 36 2 0 0 0 0 13 14 1 0 0 0 0 6 25 1 0 0 0 0 31 35 1 0 0 0 0 20 24 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 32 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 159611 > CC(=O)OC1=C(C(=C(OC(C)=O)C(=C1Br)C2=C(C)C(=C(C)C=C2C)Br)Br)C3=C(C)C(=C(C)C=C3C)Br > 0414765f6e6baaac $$$$ 159612 ROtclserve11150011252D 0 0.00000 0.000001076973 25 27 0 0 0 0 0 0 0 0 1 V2000 4.6144 1.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 18 19 3 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 159612 > ClC1=CC=C(C#N)C2=C1C(=O)C3=C(C=CC=C3)C2=O > f5d17362c99f9cca $$$$ 159613 ROtclserve11150011252D 0 0.00000 0.000001076974 26 27 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 6 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 159613 > NC1=C(Cl)C(=C(Cl)C=C1Cl)C2=C(Cl)C(=C(Cl)C=C2Cl)[N+]([O-])=O > 7992cdf0a434e3e1 $$$$ 159614 ROtclserve11150011252D 0 0.00000 0.000001076977 19 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 M END > 159614 > 22303-34-0 > ClCC(=O)NC1=C(Cl)C=C(Cl)C=C1Cl > 0a1f54cac09af332 $$$$ 159615 ROtclserve11150011252D 0 0.00000 0.00000118119 509-35-3 85 92 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0972 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0972 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8976 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8976 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2969 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6980 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8976 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6980 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2969 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4983 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6980 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2108 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4983 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2201 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5058 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4983 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5867 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3586 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6719 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3228 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4991 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2961 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3607 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6980 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2349 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1996 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6739 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8464 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5447 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1266 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8092 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1089 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7104 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7156 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9970 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2919 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9379 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4884 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4501 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4501 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 47 49 1 0 0 0 0 9 11 1 0 0 0 0 18 19 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 37 43 1 0 0 0 0 42 45 2 0 0 0 0 42 46 1 0 0 0 0 3 50 1 0 0 0 0 6 51 1 0 0 0 0 9 52 1 0 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 29 64 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 46 79 1 0 0 0 0 48 80 1 0 0 0 0 48 81 1 0 0 0 0 48 82 1 0 0 0 0 49 83 1 0 0 0 0 49 84 1 0 0 0 0 49 85 1 0 0 0 0 M CHG 2 10 1 15 -1 M END > 159615 > 509-35-3 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.CC8=CC(=C(F)C=C8)C9=C(C=CC=C9[N+]([O-])=O)C(O)=O > 8f7b67accf3cba9a $$$$ 159616 ROtclserve11150011252D 0 0.00000 0.000001076991 38 39 0 0 0 0 0 0 0 0 2 V2000 6.2711 -2.5124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2711 -1.5124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1371 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.2712 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4482 -2.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6730 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -4.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -3.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 4.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 3.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 1.0197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6107 1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 0.5970 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8507 0.7746 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1927 1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 0.0086 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1361 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -3.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -4.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -4.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 4.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 4.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 3.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 2.6080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 M CHG 8 1 -1 2 1 7 1 9 -1 23 1 25 -1 26 1 28 -1 M END > 159616 > COC1=CC(=C(C2=C(C=C(OC)C=C2[N+]([O-])=O)[N+]([O-])=O)C(=C1)[N+]([O-])=O)[N+]([O-])=O > 6f14780278ba2463 $$$$ 159617 ROtclserve11150011252D 0 0.00000 0.000001076993 31 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8301 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > 159617 > COC1=C(C=CC=C1)C2=C(C=CC=C2[N+]([O-])=O)C(O)=O > f386d5005b702a66 $$$$ 159618 ROtclserve11150011252D 0 0.00000 0.000001077001 33 34 0 0 0 0 0 0 0 0 2 V2000 7.9641 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9641 1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > 159618 > COC(=O)C1=C(C=CC=C1)C2=C(C=CC=C2C)[N+]([O-])=O > da354b98c91e8fd6 $$$$ 159619 ROtclserve11150011252D 0 0.00000 0.000001077007 88 92 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9084 2.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9084 3.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7744 3.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7744 4.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9084 5.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0424 4.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0424 3.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1764 3.2657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1764 2.2657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7123 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5783 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5783 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4443 2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3103 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 -1.2343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 -2.2343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 -2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 -2.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -4.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -5.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5002 -5.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3982 -5.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 -4.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 -3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 -4.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2699 -5.7658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 -1.2343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 -1.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3821 -1.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 -0.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7123 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4443 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3103 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4443 3.2657 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 13.5783 3.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5783 4.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7123 5.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4443 5.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1764 5.2657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.6764 6.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6764 4.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3103 5.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6684 5.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5744 4.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5744 3.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6684 3.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6568 2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3715 1.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9084 5.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0413 2.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4433 0.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -2.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -3.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -5.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -6.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -3.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 -6.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -5.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 -1.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2492 -1.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4443 -0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8473 0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0223 5.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1753 5.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4023 4.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3103 6.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6612 5.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1102 5.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1102 3.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1901 1.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1163 1.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 2 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 30 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 25 45 1 0 0 0 0 45 46 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 47 48 2 0 0 0 0 23 48 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 15 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 2 0 0 0 0 13 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 12 61 1 0 0 0 0 61 62 1 0 0 0 0 54 57 1 0 0 0 0 22 49 1 0 0 0 0 49 50 1 0 0 0 0 41 44 1 0 0 0 0 10 63 1 0 0 0 0 14 64 1 0 0 0 0 21 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 31 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 44 75 1 0 0 0 0 45 76 1 0 0 0 0 46 77 1 0 0 0 0 47 78 1 0 0 0 0 48 79 1 0 0 0 0 52 80 1 0 0 0 0 52 81 1 0 0 0 0 52 82 1 0 0 0 0 57 83 1 0 0 0 0 58 84 1 0 0 0 0 59 85 1 0 0 0 0 60 86 1 0 0 0 0 62 87 1 0 0 0 0 62 88 1 0 0 0 0 M END > 159619 > CCO.CC(=O)O[Hg]C1=C(C=CC(=C1)C2=CC=C(C=C2)N=NC3=C(C=C4C=CC=C(N)C4=C3O)S(O)(=O)=O)N=NC5=C(C=C6C=CC=C(N)C6=C5O)S(O)(=O)=O > 3e95393244aae61d $$$$ 159620 ROtclserve11150011252D 0 0.00000 0.00000118124 999-99-9 24 23 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 14 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 159620 > 999-99-9 > CC1=C(Br)C(=C([N+]#N)C(=C1)C)Br.F[B-](F)(F)F > 4e222fa2438ddb28 $$$$ 159621 ROtclserve11150011252D 0 0.00000 0.00000118125 999-99-9 26 25 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 3 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 4 1 -1 6 1 7 -1 12 1 M END > 159621 > 999-99-9 > CC1=C(Br)C(=C([N+]#N)C(=C1)C)[N+]([O-])=O.F[B-](F)(F)F > b970a9cb560e94a9 $$$$ 159622 ROtclserve11150011252D 0 0.00000 0.00000118126 86690-81-5 24 23 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 14 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 159622 > 86690-81-5 > CC1=CC(=C([N+]#N)C(=C1)C)Br.F[B-](F)(F)F > cc290d9a1cdfaea3 $$$$ 159623 ROtclserve11150011252D 0 0.00000 0.00000118127 440-65-3 21 20 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 159623 > 440-65-3 > CC1=C(F)C(=C([N+]#N)C(=C1)Cl)I.F[B-](F)(F)F > 761a030039f00c4e $$$$ 159624 ROtclserve11150011252D 0 0.00000 0.00000118128 999-99-9 26 25 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 3 0 0 0 0 17 19 1 0 0 0 0 15 17 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 4 1 -1 6 1 7 -1 16 1 M END > 159624 > 999-99-9 > CC1=C([N+]#N)C(=C(C(=C1)C)[N+]([O-])=O)Br.F[B-](F)(F)F > d2b54454946612c8 $$$$ 159625 ROtclserve11150011252D 0 0.00000 0.000001077008 28 28 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 13 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M CHG 2 9 1 12 -1 M END > 159625 > COC1=C(OC)C(=C(C(O)=O)C(=C1)[N+]([O-])=O)C(O)=O > e289a4be8c9df394 $$$$ 159626 ROtclserve11150011252D 0 0.00000 0.00000118130 92800-67-4 26 25 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.2500 0.0000 Hg 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 14 15 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 1 16 1 M RAD 1 1 2 M END > 159626 > 92800-67-4 > CCOC(=O)C1=CC=C(C=C1)[N+]#N.Cl[Hg](Cl)Cl > 31f2fe74f42b9e04 $$$$ 159627 ROtclserve11150011252D 0 0.00000 0.000001077019 82 86 0 0 0 0 0 0 0 0 1 V2000 8.5993 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.6051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 -1.1051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0339 -1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6151 -1.1119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6228 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6717 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7892 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 0.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1511 0.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0010 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0010 2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 2.5712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1260 2.0143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2505 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0456 3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1511 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8114 -2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1819 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 1.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 0.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5089 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -3.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -0.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -2.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 -3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -4.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -3.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -3.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -4.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -3.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3285 0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5322 -0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3292 -0.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 1.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 0.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 1.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 2.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 3.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7077 2.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6656 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0385 4.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 3.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2662 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6680 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7465 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5447 -1.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > 159627 > 545-46-0 > C[CH]1CC[C]2(CO)CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C > 826e4156d3bae14c $$$$ 159628 ROtclserve11150011252D 0 0.00000 0.000001077020 72 77 0 0 0 0 0 0 0 0 1 V2000 6.6404 -4.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 -4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -3.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -3.3922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2631 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 -0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2044 -0.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 -0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -0.3104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8361 -0.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 0.7312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7404 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 1.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4884 0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 3.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 4.3899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 4.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1086 -1.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2564 -3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3543 -3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2146 -5.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3505 -4.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -3.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -5.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -5.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 -5.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1774 -5.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 -4.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 -4.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1774 -3.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 -3.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7413 -0.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -1.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 -2.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -0.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 0.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 2.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 5.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 4.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 -2.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 -3.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9025 -5.9256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7503 -5.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5266 -4.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -2.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -1.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -2.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 -5.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -5.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -5.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -5.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -4.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 10 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 1 0 0 0 0 21 26 2 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 19 30 1 0 0 0 0 7 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 5 34 1 0 0 0 0 35 36 1 0 0 0 0 34 36 1 0 0 0 0 4 37 1 0 0 0 0 37 38 1 0 0 0 0 2 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 2 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 9 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 25 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > 159628 > 39277-41-3 > COC1=CC(=C2C(=C3C(=O)[C]4(O)C(=O)C(=C(O)C[C]4(O)[CH](O)C3=C5C[C]6(C(=CCCC6(C)C)C)C1=C25)C(N)=O)O)O > 7baed4bc57affb94 $$$$ 159629 ROtclserve11150011252D 0 0.00000 0.000001077045 48 52 0 0 0 0 0 0 0 0 1 V2000 3.0453 2.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 1.0243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5598 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.7575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3342 -1.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -2.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -2.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 -1.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -3.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -4.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 1.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 4.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 -0.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 0.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 -0.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -3.6143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -2.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -4.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 -4.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -4.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 0.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 1.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 1.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 0.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 2.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 0.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 3.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 4.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 3.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 2.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 159629 > 34427-31-1 > CC1(C)C=CN2[CH](C[C]13NC4=C(C=CC=C4)C3=O)C(=O)N5CCC=C5C2=O > a10867ee2cd553dc $$$$ 159630 ROtclserve11150011252D 0 0.00000 0.000001077056 59 60 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2451 3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7839 2.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4562 4.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 4.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0930 5.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 4.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6962 6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 4.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6554 3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 2.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4005 2.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8085 3.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2646 3.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0459 4.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6478 4.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7096 5.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 5.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 6.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 6.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 6.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 M END > 159630 > COC1=CC(=O)OC(=C1C)C=CC=CC=CC(C)=C[C]2(C)O[CH](C)[C](C)(O)[CH]2O > 86f994a1931ee682 $$$$ 159631 ROtclserve11150011252D 0 0.00000 0.000001077074 76 81 0 0 0 0 0 0 0 0 1 V2000 11.8032 -3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8032 -2.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6692 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1692 -3.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6692 -1.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6692 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6003 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5888 1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5441 -0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5441 -1.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6003 -1.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0904 -2.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4082 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7516 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7631 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8692 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2711 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2711 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 1.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6451 1.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 2.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 3.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 2.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 1.8277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8641 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8692 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7631 -1.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1832 -3.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8032 -4.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4232 -3.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1221 1.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1550 -0.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7532 0.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0817 -0.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1561 -2.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7103 -2.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0962 -2.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9440 -2.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7203 -1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5401 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 3.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 4.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 3.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 2.7067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 2.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 2.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 0.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 0.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -0.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -1.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6002 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 2 0 0 0 0 33 32 1 0 0 0 0 27 33 1 0 0 0 0 35 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 27 38 1 0 0 0 0 22 39 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 37 41 1 0 0 0 0 21 42 1 0 0 0 0 19 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 16 45 1 0 0 0 0 5 46 1 0 0 0 0 45 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 18 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 M END > 159631 > 35287-69-5 > COC(=O)[C]12OC3=CC=C(C(=C3C(=O)C1=C(O)C[CH](C)[CH]2O)O)C4=C(O)C5=C(O[C]6([CH](O)[CH](C)CC(=C6C5=O)O)C(=O)OC)C=C4 > d0895dc04d532f84 $$$$ 159632 ROtclserve11150011252D 0 0.00000 0.000001077077 29 30 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0321 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5841 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2082 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 9 14 1 0 0 0 0 4 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 3 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 159632 > 53043-28-0 > CC1=CC2=C(C=O)C(=O)[C](C)(O)[CH](O)C2=CO1 > 95f064c21c75022f $$$$ 159633 ROtclserve11150011252D 0 0.00000 0.000001077093 26 26 0 0 0 0 0 0 0 0 1 V2000 6.2353 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.4081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 3.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 -1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 159633 > 4507-13-5 > CCOC(=O)C1=C(N)SC(=C1)CC > 53b601c213e3332c $$$$ 159634 ROtclserve11150011252D 0 0.00000 0.000001077113 41 42 0 0 0 0 0 0 0 0 1 V2000 5.5525 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -0.3500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8126 -0.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8126 -1.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7588 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1514 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1514 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -1.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5743 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 0.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 1.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -2.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -1.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -0.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -0.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -2.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 159634 > 54946-37-1 > COCCNC[CH]1O[CH](OC)[CH]2OC(C)(C)O[CH]12 > a036db38d2c90d36 $$$$ 159635 ROtclserve11150011252D 0 0.00000 0.000001077137 20 19 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 159635 > COC(C)(OC)C(N)=O > 95aa5176d4274c78 $$$$ 159636 ROtclserve11150011252D 0 0.00000 0.000001077151 43 46 0 0 0 0 0 0 0 0 1 V2000 6.7577 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -0.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -1.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -0.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2577 0.7861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7577 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 2.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 1.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 1.8860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5806 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3217 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 0.9201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0120 2.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 0.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -0.8169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -2.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -2.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0677 -2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2947 -1.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 3.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 3.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 3.0742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 2.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1719 0.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 1.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -0.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -0.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 1.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 3.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 2.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -2.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -3.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 -3.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -2.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 159636 > 56382-90-2 > COC(=O)[C]12N=NN(C3=CC=CC=C3)[C]1([CH]4CC[CH]2C4)C(=O)OC > e6e48038253ca32c $$$$ 159637 ROtclserve11150011252D 0 0.00000 0.000001077159 22 21 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 0.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 159637 > 10076-48-9 > COC(=O)C(C)(OC)OC > a11a11bc729beff6 $$$$ 159638 ROtclserve11150011252D 0 0.00000 0.000001077177 34 36 0 0 0 0 0 0 0 0 2 V2000 3.9142 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 0.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 2.7424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7202 4.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 3.7083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9659 2.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 2.8672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4838 -3.7250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7767 -3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 -2.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -4.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4497 -3.4662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8108 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 2.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 5.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 4.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 3.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 2.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 3.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 1.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 1.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -1.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 -0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -3.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -2.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 13 1 19 -1 M END > 159638 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)ON=C2[CH]3CC[CH](C3)[CH]2Cl > 0c18519ad60ba787 $$$$ 159673 ROtclserve11150011252D 0 0.00000 0.000001077184 33 34 0 0 0 0 0 0 0 0 1 V2000 6.2160 2.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 1.9467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6337 2.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.9648 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.0332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8366 0.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6456 -0.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 1.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 3.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 2.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 3.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 4.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 3.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 0.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 -0.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 0.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 5 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 159673 > CC[CH](OBr)[CH]1CO[CH](NC2=CC=CC=C2)O1 > 064268d9e21ae1e0 $$$$ 159674 ROtclserve11150011252D 0 0.00000 0.000001077200 31 32 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 159674 > 61535-24-8 > NC1=C(OCC2=CC=CC=C2)C=CC=C1C(O)=O > 468bd5c205df5695 $$$$ 159675 ROtclserve11150011252D 0 0.00000 0.000001077216 33 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 159675 > COC1=C(NCC2=CC(=CC=C2)[N+]([O-])=O)C=CC=C1 > 414750a09285f7c4 $$$$ 159676 ROtclserve11150011252D 0 0.00000 0.000001077237 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 159676 > NC1=CC(=C(CCC2=CC=CC=C2)C=C1)C(O)=O > aa2c90b5979c7d58 $$$$ 159677 ROtclserve11150011252D 0 0.00000 0.000001077262 38 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 159677 > NC1=CC=C(OCCCOC2=CC=CC=C2)C=C1C(O)=O > 12397033ab8035bd $$$$ 159678 ROtclserve11150011252D 0 0.00000 0.000001077274 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > 159678 > OC(=O)C1=C(C=CC(=C1)C=CC2=CC=CC=C2)[N+]([O-])=O > 8cab7c11c45cb41c $$$$ 159679 ROtclserve11150011252D 0 0.00000 0.000001077279 34 35 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 7 1 9 -1 M END > 159679 > COC(=O)C1=C(C=CC(=C1)C=CC2=CC=CC=C2)[N+]([O-])=O > 9a8c261a8dd4bed9 $$$$ 159680 ROtclserve11150011252D 0 0.00000 0.000001077286 24 24 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159680 > 54002-28-7 > CC(=O)NC1=CC=CC(=C1[N+]([O-])=O)C(O)=O > 30dd9c3be0f3d8af $$$$ 159681 ROtclserve11150011252D 0 0.00000 0.000001077288 38 39 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 159681 > NC1=C(OCCCOC2=CC=CC=C2)C=CC=C1C(O)=O > 7dda659320e06562 $$$$ 159682 ROtclserve11150011252D 0 0.00000 0.000001077293 35 36 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 159682 > NC1=C(OCCOC2=CC=CC=C2)C=CC=C1C(O)=O > a9f1694b7f48817f $$$$ 159683 ROtclserve11150011252D 0 0.00000 0.000001077306 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 159683 > CC(C)CCOC1=CC=CC(=C1N)C(O)=O > 06b2640b05f5baec $$$$ 159684 ROtclserve11150011252D 0 0.00000 0.000001077320 34 35 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 159684 > NC1=C(OCCC2=CC=CC=C2)C=CC=C1C(O)=O > ef2a60a6402588fa $$$$ 159685 ROtclserve11150011252D 0 0.00000 0.000001077345 18 18 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159685 > 602-00-6 > OC(=O)C1=C(C(=CC=C1)O)[N+]([O-])=O > 78f63df732a75308 $$$$ 159686 ROtclserve11150011252D 0 0.00000 0.000001077348 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 159686 > 13898-58-3 > OC(=O)C1=C(O)C=C(NC(=O)C2=CC=CC=C2)C=C1 > 08ba69388df46a0c $$$$ 159687 ROtclserve11150011252D 0 0.00000 0.000001077351 33 34 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > 159687 > OC(=O)C1=C(C=CC(=C1)CCC2=CC=CC=C2)[N+]([O-])=O > ba13433aa8daf37c $$$$ 159688 ROtclserve11150011252D 0 0.00000 0.000001077365 32 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 12 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 159688 > CC(C)CCOC1=CC=C(N)C(=C1)[N+]([O-])=O > 18f4e372e6898089 $$$$ 159689 ROtclserve11150011252D 0 0.00000 0.000001077379 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 159689 > 28772-37-4 > OC(=O)C1=C(O)C=CC(=C1)NC(=O)C2=CC=CC=C2 > aa2827bd8ae30f29 $$$$ 159690 ROtclserve11150011252D 0 0.00000 0.000001077381 44 46 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 18 20 1 0 0 0 0 4 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 159690 > NC1=NC(=C(C(=N1)N)C2=CC=C(Cl)C=C2)CNC3=CC=C(C=C3)C(=O)CCl > e1ae59ed6d0e578a $$$$ 159691 ROtclserve11150011252D 0 0.00000 0.000001077400 44 46 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 18 20 1 0 0 0 0 4 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 21 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 22 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 159691 > 20535-88-0 > NC1=NC(=C(C(=N1)N)C2=CC(=C(Cl)C=C2)Cl)CNC3=CC=C(C=C3)C(=O)CCl > 82c4d082de067741 $$$$ 159692 ROtclserve11150011252D 0 0.00000 0.000001077425 57 60 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5263 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 11 22 2 0 0 0 0 13 23 2 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 28 30 1 0 0 0 0 4 30 2 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 31 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 8 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 16 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 32 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 M END > 159692 > NC1=NC(=C(C(=N1)N)C2=CC(=CC=C2)Cl)COC3=CC(=CC=C3)NC(=O)NC4=CC=CC(=C4)S(F)(=O)=O > 7db77c0843de15db $$$$ 159693 ROtclserve11150011252D 0 0.00000 0.000001077446 46 48 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 19 21 1 0 0 0 0 5 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 7 14 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 23 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 159693 > NC1=NC(=C(C(=N1)O)C2=CC(=C(Cl)C=C2)Cl)CCC3=CC=C(NC(=O)CBr)C=C3 > ecaaad3253f875e0 $$$$ 159694 ROtclserve11150011252D 0 0.00000 0.000001077471 57 60 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1244 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 12 23 2 0 0 0 0 14 24 2 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 28 30 1 0 0 0 0 4 30 2 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 31 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 17 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 32 55 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 M END > 159694 > 20110-78-5 > NC1=NC(=C(C(=N1)N)C2=CC(=C(Cl)C=C2)Cl)COC3=CC=C(NC(=O)NC4=CC=CC(=C4)S(F)(=O)=O)C=C3 > 8f4859015fd8f15d $$$$ 159695 ROtclserve11150011252D 0 0.00000 0.000001077482 64 66 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.5885 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3205 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.9545 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9545 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5885 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9893 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1254 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3195 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7953 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 17 31 1 0 0 0 0 31 32 2 0 0 0 0 14 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 9 35 1 0 0 0 0 34 36 1 0 0 0 0 11 36 2 0 0 0 0 10 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 37 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 18 53 1 0 0 0 0 23 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 38 62 1 0 0 0 0 43 63 1 0 0 0 0 44 64 1 0 0 0 0 M END > 159695 > 20096-78-0 > NC1=NC(=C(C(=N1)N)C2=CC(=C(Cl)C=C2)Cl)CCC3=CC=C(NC(=O)C4=CC=CC(=C4)S(F)(=O)=O)C=C3.OS(O)(=O)=O > 3cde8baf53c5bedf $$$$ 159696 ROtclserve11150011252D 0 0.00000 0.000001077483 43 45 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 18 20 1 0 0 0 0 4 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 159696 > 20535-89-1 > NC1=NC(=C(C(=N1)N)C2=CC=C(Cl)C=C2)COC3=CC=C(C=C3)C(=O)CCl > d13245254fa64c80 $$$$ 159697 ROtclserve11150011252D 0 0.00000 0.000001077499 55 58 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2583 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 7 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 27 29 1 0 0 0 0 4 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 3 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 2 0 0 0 0 34 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > 159697 > 47773-40-0 > NC1=NC(=C(C(=N1)N)C2=CC=C(Cl)C=C2)COC3=CC=C(NC(=O)C4=CC=CC(=C4)S(F)(=O)=O)C=C3 > 09e454eab4d895f4 $$$$ 159698 ROtclserve11150011252D 0 0.00000 0.000001077506 57 60 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2583 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 7 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 27 29 1 0 0 0 0 4 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 3 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 2 0 0 0 0 34 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 16 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > 159698 > 47773-39-7 > NC1=NC(=C(C(=N1)N)C2=CC=C(Cl)C=C2)CCC3=CC=C(NC(=O)C4=CC=CC(=C4)S(F)(=O)=O)C=C3 > ed04ff14613ae37a $$$$ 159699 ROtclserve11150011252D 0 0.00000 0.000001077531 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 159699 > 91426-38-9 > NC1=CC2=C(C=C(O)N=C2C=C1)C(O)=O > 094dea9aa9e8a31e $$$$ 159700 ROtclserve11150011252D 0 0.00000 0.000001077533 26 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 159700 > 29113-33-5 > CCOC(=O)C1=NC(=C2C=CC=CC2=N1)O > e5bf291c3204e19b $$$$ 159701 ROtclserve11150011252D 0 0.00000 0.000001077543 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 159701 > 56934-61-3 > NC(=O)C(=O)NC1=C(C=CC=C1)C(N)=O > e99fa835702576de $$$$ 159702 ROtclserve11150011252D 0 0.00000 0.000001077547 28 28 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 159702 > 51679-85-7 > CCOC(=O)C(=O)NC1=C(C=CC=C1)C(O)=O > 1adb2b5ded1d782e $$$$ 159703 ROtclserve11150011252D 0 0.00000 0.000001077553 20 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > 159703 > 29113-34-6 > OC(=O)C1=NC(=C2C=CC=CC2=N1)O > 0e9c6942e3238a18 $$$$ 159704 ROtclserve11150011252D 0 0.00000 0.000001077555 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 159704 > 945-12-0 > CC1=C(CCC(O)=O)C(=NC(=N1)S)O > c901abcbde1d1da0 $$$$ 159705 ROtclserve11150011252D 0 0.00000 0.000001077575 23 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 159705 > 829-13-0 > CC1=C2CCC(=O)NC2=NC(=N1)N > 260f5e3d3c245b2e $$$$ 159706 ROtclserve11150011252D 0 0.00000 0.000001077576 57 60 0 0 0 0 0 0 0 0 1 V2000 5.8550 0.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -2.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 -2.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.6716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 -2.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7225 -3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 -5.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 -5.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9866 -6.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6545 -6.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3438 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6330 -6.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0116 -4.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7010 -3.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -0.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 -1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 -1.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 -1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 -0.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 7.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 7.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8259 -1.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4479 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0908 -5.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8256 -7.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6183 -4.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1150 -3.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 7 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 12 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 159706 > 4369-82-8 > OC(=O)C1=C(O)C=C(NC(=O)CCCCN2C=NC3=C2N=CN=C3SCC4=CC=CC=C4)C=C1 > b0617fa629c06db4 $$$$ 159707 ROtclserve11150011252D 0 0.00000 0.000001077594 33 35 0 0 0 0 0 0 0 0 1 V2000 4.9889 0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4468 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.4652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 3.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 1.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 0.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 0.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1095 3.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 3.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 3.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 159707 > OC(=O)C1=CC=C(NC(=O)CN2C=NC3=C2N=CN=C3Cl)C=C1 > ac78d5e6364ab369 $$$$ 159708 ROtclserve11150011252D 0 0.00000 0.000001077608 24 25 0 0 0 0 0 0 0 0 1 V2000 4.9889 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -2.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.5891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -2.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 159708 > 4244-47-7 > NC1=NC=NC2=C1N=CN2CCC(O)=O > b931c23a340865a6 $$$$ 159709 ROtclserve11150011252D 0 0.00000 0.000001077633 20 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 159709 > 54229-32-2 > NC1=CC(=C(C=C1)C(O)=O)C(O)=O > 60b4a7ebd1017fb6 $$$$ 159710 ROtclserve11150011252D 0 0.00000 0.000001077638 32 34 0 0 0 0 0 0 0 0 2 V2000 4.9889 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 2.6432 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5028 3.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 1.8989 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5458 3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.7489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 0.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 3.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 3.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 159710 > 4323-09-5 > [O-][N+](=O)C1=CC=C(OC(=O)CN2C=NC3=C2N=CN=C3S)C=C1 > 72ac9019a4582e98 $$$$ 159711 ROtclserve11150011252D 0 0.00000 0.000001077647 30 30 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 159711 > NC1=C(NCCCCCO)N=CN=C1Cl > 6734fe495c8bfeb4 $$$$ 159712 ROtclserve11150011252D 0 0.00000 0.000001077651 42 45 0 0 0 0 0 0 0 0 1 V2000 5.2407 1.2997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9334 2.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 2.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 3.6220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -1.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 -0.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6515 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -2.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -1.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -4.0736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -2.8784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5109 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 -0.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1913 0.9890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1380 1.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5302 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5282 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1352 -0.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 4.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 1.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 2.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 4.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 3.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 -0.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -1.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -4.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -2.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1893 -0.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1931 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8938 0.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0325 1.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 1.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1629 -0.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -0.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8935 0.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 18 24 1 0 0 0 0 4 25 2 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 159712 > 5856-50-8 > CC1(C)O[CH]2[CH](COC(N)=O)O[CH]([CH]2O1)N3C=NC4=C(S)N=CN=C34 > bf0f9c4a11c82334 $$$$ 159713 ROtclserve11150011252D 0 0.00000 0.000001077674 46 48 0 0 0 0 0 0 0 0 1 V2000 4.9889 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 0.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 4.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 5.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 5.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 4.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7669 4.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -2.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 0.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -0.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -0.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -0.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 0.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 2.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 5.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 5.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7523 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2490 1.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 18 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 23 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 159713 > OC(=O)C1=C(C=C(NC(=O)CCCCN2C=NC3=C2N=CN=C3S)C=C1)C(O)=O > d6336c46cbc932a6 $$$$ 159714 ROtclserve11150011252D 0 0.00000 0.000001077699 33 34 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.7437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -0.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 10 17 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 159714 > 7292-63-9 > NCCCCCN1C(=O)C2=C(C=CC=C2)C1=O > 277b06dc18d70d7d $$$$ 159715 ROtclserve11150011252D 0 0.00000 0.000001077708 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.8380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -4.3380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.6427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -2.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 -2.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -1.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -1.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -0.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 -2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -1.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 159715 > 4323-12-0 > NC1=C2N=CN(CCCCCCC#N)C2=NC=N1 > 7f4f6f49eee65cc0 $$$$ 159716 ROtclserve11150011252D 0 0.00000 0.000001077718 51 55 0 0 0 0 0 0 0 0 1 V2000 5.8494 -2.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -1.2700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5737 -0.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 0.3481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8555 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 3.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -3.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -4.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -3.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -2.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -5.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -3.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4330 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1116 -0.9626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1134 0.0374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0601 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6423 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4524 0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -1.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 3.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 5.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 3.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -1.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 0.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 1.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 1.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -5.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 -3.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 0.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 -0.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9546 0.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 0.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 -1.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 -1.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 -0.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 4.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 5.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 6.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 4.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 3.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 9 14 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 18 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 9 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 159716 > CC1(C)O[CH]2[CH](COC(=O)OC3=CC=CC=C3)O[CH]([CH]2O1)N4C=NC5=C(O)N=CN=C45 > 75d800d59529c7c3 $$$$ 159717 ROtclserve11150011252D 0 0.00000 0.000001077744 51 55 0 0 0 0 0 0 0 0 1 V2000 5.8494 -2.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -1.2700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5737 -0.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 0.3481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8555 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 3.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -3.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -4.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -3.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -2.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -5.0252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -3.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4330 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1116 -0.9626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1134 0.0374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0601 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6423 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4524 0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -1.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 3.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 5.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 3.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -1.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 0.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 1.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 1.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -5.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 -3.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 0.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 -0.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9546 0.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 0.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 -1.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 -1.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 -0.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 4.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 5.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 6.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 4.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 3.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 9 14 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 18 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 9 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 159717 > 5856-49-5 > CC1(C)O[CH]2[CH](COC(=O)OC3=CC=CC=C3)O[CH]([CH]2O1)N4C=NC5=C(S)N=CN=C45 > c408837644da144c $$$$ 159718 ROtclserve11150011252D 0 0.00000 0.000001077769 43 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.8916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 4.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7669 5.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 4.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 3.0781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.6964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 1.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 1.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -0.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5382 3.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0414 4.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 5.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3744 5.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 4.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 4 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 159718 > 7292-59-3 > SC1=C2N=CN(CCCCCOC(=S)OC3=CC=CC=C3)C2=NC=N1 > 2854ba705065dedf $$$$ 159719 ROtclserve11150011252D 0 0.00000 0.000001077782 30 31 0 0 0 0 0 0 0 0 1 V2000 8.5458 2.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 1.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 1.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 159719 > 7292-60-6 > OCCCCCN1C=NC2=C1N=CN=C2O > 73320a9dd6f57f7a $$$$ 159720 ROtclserve11150011252D 0 0.00000 0.000001077807 29 30 0 0 0 0 0 0 0 0 1 V2000 4.9889 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 3.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 2.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 1.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 3.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 159720 > OC1=NC=NC2=C1N=CN2CCCCCCl > 724a47c57d70e3ed $$$$ 159721 ROtclserve11150011252D 0 0.00000 0.000001077832 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.8380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 4.3380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 2.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 1.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 1.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 159721 > 4323-17-5 > SC1=C2N=CN(CCCCCCC#N)C2=NC=N1 > ded6856aed7a74df $$$$ 159722 ROtclserve11150011252D 0 0.00000 0.000001077843 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.9411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 3.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 4.0287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 2.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 1.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0276 4.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2490 3.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 4 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 159722 > 3342-89-0 > NC(=S)OCCCCCN1C=NC2=C(S)N=CN=C12 > 0c966cec9fba29e7 $$$$ 159723 ROtclserve11150011252D 0 0.00000 0.000001077853 26 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -2.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 -2.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 159723 > 830-64-8 > CN1C(=O)CCC2=C(C)N=C(N)N=C12 > 789276e53fcc10b5 $$$$ 159724 ROtclserve11150011252D 0 0.00000 0.000001077854 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 159724 > 844-74-6 > CC1=C(CCC(=O)NC2=CC=CC=C2)C(=NC(=N1)S)O > 57cc3902679168b4 $$$$ 159725 ROtclserve11150011252D 0 0.00000 0.000001077878 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 159725 > 855-65-2 > NC1=NC(=C(CCC(=O)NC2=CC=CC=C2)C(=N1)O)C3=CC=CC=C3 > 87672d703bda0487 $$$$ 159726 ROtclserve11150011252D 0 0.00000 0.000001077892 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 159726 > 855-66-3 > NC1=NC(=C(CCC(=O)NC2=CC=CC=C2)C(=N1)S)C3=CC=CC=C3 > a56b7fd55af5637f $$$$ 159727 ROtclserve11150011252D 0 0.00000 0.000001077906 54 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 18 31 1 0 0 0 0 31 32 2 0 0 0 0 15 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 27 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 159727 > 87-37-6 > CC1=C(CCC(=O)NC2=CC=C(C=C2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=NC(=N1)S)O > 78b723508ba9e528 $$$$ 159728 ROtclserve11150011252D 0 0.00000 0.000001077924 31 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 159728 > 20285-53-4 > CC1(C)NC(=N)NC(=N)N1C2=C(Cl)C(=CC=C2)Cl > 9821d64ae428462d $$$$ 159729 ROtclserve11150011252D 0 0.00000 0.000001077925 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 159729 > 13344-99-5 > CC1(C)NC(=N)NC(=N)N1C2=CC(=C(Cl)C=C2)Cl > d9afdaab25e97c79 $$$$ 159730 ROtclserve11150011262D 0 0.00000 0.000001077928 48 50 0 0 0 0 0 0 0 0 1 V2000 10.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -1.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4174 -1.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1077 -1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 7 21 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 29 30 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 159730 > ClCC(=O)NCC1(SC(CNC(=O)CCl)(S1)C2=CC=C(Cl)C=C2)C3=CC=C(Cl)C=C3 > c65e5a1b5410b44a $$$$ 159738 ROtclserve11150011262D 0 0.00000 0.000001077953 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.0470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 2.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 3.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 4.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 2.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 3.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 159738 > O=CNC1=NC=NN1C(=S)NCC2=CC=CC=C2 > 74663e0eb68047fd $$$$ 159739 ROtclserve11150011262D 0 0.00000 0.000001077977 19 19 0 0 0 0 0 0 0 0 1 V2000 4.0823 1.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 1.1307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -2.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 159739 > CNC(=S)NC1=NN(C=O)C=N1 > ca4c646acd94aaad $$$$ 159740 ROtclserve11150011262D 0 0.00000 0.000001077981 24 24 0 0 0 0 0 0 0 0 1 V2000 4.0823 1.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 1.5352 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 3.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 1.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -3.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -4.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -3.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 2.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 3.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 4.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 159740 > CNC(=S)NC1=NN(C=N1)C(=S)NC > dbc35dcd915fada7 $$$$ 159741 ROtclserve11150011262D 0 0.00000 0.000001077985 34 34 0 0 0 0 0 0 0 0 1 V2000 5.3692 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9892 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8614 2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8614 1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1293 1.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 0.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1863 -0.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 -1.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4953 -1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8044 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4814 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8614 3.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2414 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3983 1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 -0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1597 -2.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3940 -0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 M END > 159741 > CNC(=O)N1NC(=N)N=C1.CNC(=O)N2N=CNC2=N > cfb414ae1810e39b $$$$ 159836 ROtclserve11150011262D 0 0.00000 0.000001077986 42 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 159836 > 17455-13-9 > C1COCCOCCOCCOCCOCCO1 > 8df1b57206808b1f $$$$ 159839 ROtclserve11150011262D 0 0.00000 0.00000118206 999-99-9 20 36 0 0 0 0 0 0 0 0 3 V2000 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Nb 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 19 20 1 0 0 0 0 M RAD 8 1 2 3 2 4 2 5 2 6 2 7 2 8 2 9 2 M RAD 8 11 2 12 2 13 2 14 2 15 2 16 2 17 2 18 2 M END > 159839 > 999-99-9 > Cl.[Cl]1[Nb]23456[Cl][Nb]2789%10%11[Cl][Nb]17%12%13%14[Cl][Nb]3%12%15%16%17([Cl]4)[Cl][Nb]58%15%18([Cl]6)([Cl]9)[Cl][Nb]%10%13%16%18([Cl]%14)([Cl]%11)[Cl]%17 > d672324eb644f11c $$$$ 159841 ROtclserve11150011262D 0 0.00000 0.00000118207 999-99-9 24 24 0 0 0 0 0 0 0 0 3 V2000 7.7753 0.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7150 1.1764 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.8356 0.4924 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 7.7753 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -0.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 1.4321 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.7150 -0.1916 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.6276 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -0.7736 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.6428 1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0076 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 0.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0076 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.4679 -1.2932 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.7353 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -2.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9089 -2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 -1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 3 0 0 0 0 16 18 3 0 0 0 0 13 14 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M CHG 6 2 1 6 1 7 1 11 1 17 1 18 1 M RAD 2 3 2 13 2 M END > 159841 > 999-99-9 > CC1=[O+][Rh](OCC=[O+][Rh](O1)(C#[O+])C#[O+])(C#[O+])C#[O+] > 45a754e9248324d7 $$$$ 159842 ROtclserve11150011262D 0 0.00000 0.00000118208 999-99-9 32 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4422 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 159842 > 999-99-9 > CC(C=NNC(N)=N)=NNC(N)=N.Cl[Pt](Cl)(Cl)(Cl)(Cl)Cl > c5c54e1ad5223329 $$$$ 159843 ROtclserve11150011262D 0 0.00000 0.00000118209 999-99-9 22 24 0 0 0 0 0 0 0 0 2 V2000 3.7982 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 0.3799 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3860 1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -0.2079 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -0.2065 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6950 0.3799 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1957 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -0.2065 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1897 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -1.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 2.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 1.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 -1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 4 3 1 6 -1 7 1 11 -1 M END > 159843 > 999-99-9 > CC1=[N+]2[N-]C(=N)N[Ni]23NC(=N)[N-][N+]3=C1 > ec16e541dfacaf5c $$$$ 159844 ROtclserve11150011262D 0 0.00000 0.000001077993 108109 0 0 0 0 0 0 0 0 1 V2000 8.8660 -3.8971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8660 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8660 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3660 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -4.3971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -7.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.3971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.8660 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8660 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 6.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2320 6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7320 5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2320 4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2320 4.3971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3660 3.8971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7320 6.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2320 7.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3660 4.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 -3.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 -4.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4486 -4.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9486 -3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9737 -1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2834 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4486 -2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4737 -0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7834 -1.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2584 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9486 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -6.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -6.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -7.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -7.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -5.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -5.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -6.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -6.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -4.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -5.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -5.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -5.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -4.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -8.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -8.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -7.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7584 2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4486 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9737 3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2584 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9486 1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4737 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7834 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7584 0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4486 1.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9737 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2834 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2584 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9486 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4737 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7834 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8397 7.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1494 7.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1244 5.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8147 5.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3397 6.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6494 6.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6244 4.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3147 5.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8397 5.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1494 5.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1244 3.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8147 4.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3925 4.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7672 4.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6244 6.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3147 6.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7690 7.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5420 8.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6951 8.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 1 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 1 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 9 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 0 0 0 0 37 21 1 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 37 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 84 1 0 0 0 0 26 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 34 98 1 0 0 0 0 34 99 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 38104 1 0 0 0 0 38105 1 0 0 0 0 39106 1 0 0 0 0 39107 1 0 0 0 0 39108 1 0 0 0 0 M END > 159844 > 54479-69-5 > CCCCCCCC[CH]1S[CH]1CCCCCCCCOC(=O)CCCCCCC[CH]2S[CH]2CCCCCCCC > 18ea21b137a55a61 $$$$ 159846 ROtclserve11150011262D 0 0.00000 0.000001077996 75 75 0 0 0 0 0 0 0 0 1 V2000 8.8660 -1.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8660 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8660 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3660 2.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.9821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -5.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.9821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 1.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3660 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8660 3.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8660 3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3660 4.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3660 4.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8660 5.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8660 5.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 -0.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 -2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4486 -1.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9486 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9737 0.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2834 0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4486 0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4737 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7834 1.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2584 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9486 0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -3.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -4.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -5.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -4.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -3.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -3.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -4.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -3.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -2.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -3.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -1.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -6.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -5.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4737 3.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7834 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2584 2.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9486 2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7584 3.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4486 3.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4737 5.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7834 4.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9737 6.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 5.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8660 4.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4860 5.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8660 6.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 1 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 1 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 159846 > 54479-60-6 > CCCCCCCC[CH]1S[CH]1CCCCCCCC(=O)OCCOCCOCC > 95103e8352b758de $$$$ 159847 ROtclserve11150011262D 0 0.00000 0.000001078021 55 57 0 0 0 0 0 0 0 0 1 V2000 4.8738 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 0.0046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7398 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 1.5531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5158 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -0.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7398 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -1.5300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4898 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0272 2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 2.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 1.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7204 -0.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 -1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2164 -0.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -2.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 -3.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -2.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -2.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -0.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -1.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -0.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 1.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 1.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 3.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2226 3.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 2.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 2.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5037 2.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5215 0.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1438 1.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 2.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 159847 > CC[C]1(C)CCC2=C(CC[CH]3[C](C)(CO)CCC[C]23C)C1 > c76b9ccef89159d4 $$$$ 159848 ROtclserve11150011262D 0 0.00000 0.000001078033 60 62 0 0 0 0 0 0 0 0 1 V2000 5.8737 1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7397 0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7237 1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6217 2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5238 1.9832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5158 0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -0.5653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7397 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -1.0999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5099 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 -1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5305 3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0271 2.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 1.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 2.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 2.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 1.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0190 2.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 2.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7203 0.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1274 1.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -1.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 -1.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1383 -1.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8178 -1.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2163 -0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -4.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -4.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 -3.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 -2.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -1.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -0.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -1.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 1.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0686 4.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 4.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9923 3.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5005 2.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5036 3.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5214 1.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1438 1.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5262 2.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 159848 > CC[C]1(C)CCC2=C(CC[CH]3[C](C)(CCC[C]23C)COC(C)=O)C1 > 70dfbfddab4c3e2b $$$$ 159849 ROtclserve11150011262D 0 0.00000 0.00000118214 42855-39-0 61 64 0 0 0 0 0 0 0 0 1 V2000 5.6501 -1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -2.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 2.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0139 3.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -2.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 1.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 -1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 -2.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 -1.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 1.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 1.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 -1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 1.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -0.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -1.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -2.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -2.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 2.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 2.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 1.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 1.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -2.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -3.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -1.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -2.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -4.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -4.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -3.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5310 2.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1437 2.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 3.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 6 7 1 0 0 0 0 9 12 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 M END > 159849 > 42855-39-0 > CCC1(C)CCC23OC2(CCC4C(C)(CCCC34C)COC(C)=O)C1 > f594ec59e24b20cc $$$$ 159850 ROtclserve11150011262D 0 0.00000 0.00000118215 42855-40-3 58 61 0 0 0 0 0 0 0 0 1 V2000 5.6501 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -1.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 3.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 -1.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 -2.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 -1.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 -0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 0.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 0.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 2.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 1.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -2.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -2.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -0.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -2.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0643 2.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8276 3.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -3.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -2.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 6 7 1 0 0 0 0 9 13 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 159850 > 42855-40-3 > CCC1(C)CCC23OC2(CCC4C(C)(CCCC34C)C(=O)OC)C1 > 921dc33e7d14f8cc $$$$ 159851 ROtclserve11150011262D 0 0.00000 0.00000118216 42855-38-9 58 61 0 0 0 0 0 0 0 0 1 V2000 5.6501 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -1.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 3.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 -1.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 -2.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 -1.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 -0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 0.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 0.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 2.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 1.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -2.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -2.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -0.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -2.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0643 2.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8276 3.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -3.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -2.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 6 7 1 0 0 0 0 9 13 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 159851 > 42855-38-9 > CCC1(C)CCC23OC2(CCC4C(C)(CCCC34C)C(=O)OC)C1 > 921dc33e7d14f8cc $$$$ 159852 ROtclserve11150011262D 0 0.00000 0.000001078045 64 66 0 0 0 0 0 0 0 0 1 V2000 4.8738 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -0.8614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7398 -0.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6058 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0272 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0272 1.5511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5239 0.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5305 2.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 4.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0339 3.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -1.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7398 -2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -3.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -3.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -2.3961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9999 -4.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 0.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 0.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 0.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0491 -0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0248 0.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6472 1.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 2.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 1.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 2.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 4.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 4.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9991 3.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5215 0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1438 0.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 1.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 1.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 1.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 1.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 0.5646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -2.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 -2.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -2.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2164 -1.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -3.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -4.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -4.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -3.7896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -2.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -1.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -2.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -0.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 0.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 0.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 M END > 159852 > COC(=O)[C]1(C)CCC[C]2(C)[CH]3CC[C](C)(C=C3CC[CH]12)[CH](C)NC(C)=O > bead0143372bcc42 $$$$ 159853 ROtclserve11150011262D 0 0.00000 0.000001078055 39 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 159853 > 18989-80-5 > ClC1=C(Cl)C=C(C=C1)C=C2CCCC(=CC3=CC(=C(Cl)C=C3)Cl)C2=O > 9f95b2ae07de4877 $$$$ 159854 ROtclserve11150011262D 0 0.00000 0.000001078067 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 159854 > 41338-62-9 > CN(C)C1=CC=C(C=C1)C=C2CCCCC2=NO > eebaf31766ef6ecc $$$$ 159855 ROtclserve11150011262D 0 0.00000 0.000001078069 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 159855 > 41338-73-2 > ON=C1CCCCC1=CC2=CC=C(Cl)C=C2 > d82ec260569eb15b $$$$ 159856 ROtclserve11150011262D 0 0.00000 0.000001078070 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 159856 > 41338-60-7 > ClC1=C(C[C]23CCCC[CH]2N3)C=CC=C1 > 60f47836b29558bb $$$$ 159857 ROtclserve11150011262D 0 0.00000 0.000001078095 36 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 159857 > 54951-58-5 > CCCCCCC(=O)C=CC1=CC(=CC=C1)Cl > 63fe9736387c69f7 $$$$ 159858 ROtclserve11150011262D 0 0.00000 0.000001078104 51 52 0 0 0 0 0 0 0 0 1 V2000 10.6603 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 18 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 159858 > 49638-62-2 > CN(CCCN(C)N=NC1=C(C=CC=C1)C(O)=O)N=NC2=C(C=CC=C2)C(O)=O > fed5b7ef22a62aca $$$$ 159859 ROtclserve11150011262D 0 0.00000 0.000001078114 31 32 0 0 0 0 0 0 0 0 1 V2000 5.3692 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -2.6307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -1.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 2.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3122 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0032 1.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 0.9571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7431 0.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 3.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 1.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 1.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 1.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 3.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 3 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 2 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 159859 > 38927-32-1 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C(SC#N)C(=O)NC2=O > f107e7ead7917c25 $$$$ 159860 ROtclserve11150011262D 0 0.00000 0.000001078139 46 47 0 0 0 0 0 0 0 0 1 V2000 6.5421 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 1.5036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2633 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6453 0.5526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 0.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 2.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3665 2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 3.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 -3.0352 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 -2.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 2.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 2.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 2.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 3.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 4.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 3.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 18 21 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 25 27 3 0 0 0 0 23 28 2 0 0 0 0 7 29 2 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 13 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 159860 > 38927-33-2 > CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH]1OC(C)=O)N2C=C(SC#N)C(=O)NC2=O > 47501832989625ae $$$$ 159861 ROtclserve11150011262D 0 0.00000 0.000001078154 30 31 0 0 0 0 0 0 0 0 1 V2000 4.0823 0.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 -0.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -0.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1701 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.0127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2733 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.5262 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 -1.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 0.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 1.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 3.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 3 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 159861 > 38927-34-3 > OC[CH]1O[CH](C[CH]1O)N2C=C(SC#N)C(=O)NC2=O > 4666780d0ff64281 $$$$ 159862 ROtclserve11150011262D 0 0.00000 0.000001078179 65 67 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -3.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -3.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5157 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0125 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -3.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 3.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3622 3.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3622 2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 2.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 2.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -4.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1357 -4.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 -4.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0053 -5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6325 -4.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4592 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9403 2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3388 3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3482 4.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1082 4.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 17 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 16 30 1 0 0 0 0 13 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 12 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 2 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 14 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 35 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > 159862 > CCS(=O)(=O)NC1=CC=CC(=C1OC)NC2=C3C=CC=C(C)C3=NC4=C2C=CC=C4C.CS(O)(=O)=O > 9de412bd4757793a $$$$ 159878 ROtclserve11150011262D 0 0.00000 0.000001078180 45 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 159878 > CC1=CC=C(C=C1)C2=C(CCO)C(=NC(=N2)SCC3=CC=CC=C3)O > 31ee64b0bfcb0138 $$$$ 159879 ROtclserve11150011262D 0 0.00000 0.000001078181 45 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 159879 > CC1=CC=C(C=C1)C2=C(CCO)C(=NC(=N2)SCC3=CC=C(Cl)C=C3)O > 887671eea0dabcf6 $$$$ 159880 ROtclserve11150011262D 0 0.00000 0.000001078182 42 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 159880 > OCCC1=C(N=C(SCC2=CC=CC=C2)N=C1O)C3=CC=C(Cl)C=C3 > d72c46253d66d370 $$$$ 159881 ROtclserve11150011262D 0 0.00000 0.000001078183 42 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 159881 > OCCC1=C(N=C(SCC2=CC=C(Cl)C=C2)N=C1O)C3=CC=C(Cl)C=C3 > 71c58ffcd44baa2b $$$$ 159882 ROtclserve11150011262D 0 0.00000 0.000001078193 46 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 159882 > COC1=CC=C(C=C1)C2=C(CCO)C(=NC(=N2)SCC3=CC=CC=C3)O > 62ee659f506fc9d8 $$$$ 159883 ROtclserve11150011262D 0 0.00000 0.000001078194 46 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 159883 > COC1=CC=C(C=C1)C2=C(CCO)C(=NC(=N2)SCC3=CC=C(Cl)C=C3)O > d38ad05219e4ac6c $$$$ 159884 ROtclserve11150011262D 0 0.00000 0.000001078195 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 159884 > C[CH](O)CC1=C(O)N=C(SCC2=CC=CC=C2)N=C1C > 6717b97a07dfa479 $$$$ 159885 ROtclserve11150011262D 0 0.00000 0.000001078208 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 159885 > C[CH](O)CC1=C(C)N=C(SCC2=CC=C(Cl)C=C2)N=C1O > 34d37d87372ffb3b $$$$ 159886 ROtclserve11150011262D 0 0.00000 0.000001078215 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 159886 > CC1=C(C[CH](O)C2=CC=CC=C2)C(=NC(=N1)S)O > 6c4e60e632e917d3 $$$$ 159887 ROtclserve11150011262D 0 0.00000 0.000001078236 26 26 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 159887 > C[CH](O)CC1=C(C)N=C(N)N=C1O > 4f20eceb3942ae4a $$$$ 159888 ROtclserve11150011262D 0 0.00000 0.000001078247 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 13 15 1 0 0 0 0 5 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 159888 > C[CH](O)CC1=C(CC2=CC=CC=C2)N=C(N)N=C1O > 6d073b107e3978b8 $$$$ 159889 ROtclserve11150011262D 0 0.00000 0.000001078272 41 43 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 159889 > CC1=NC(=NC(=C1C[CH](O)C2=CC=CC=C2)O)C3=CC=CC=C3 > fb5faf57922abff2 $$$$ 159890 ROtclserve11150011262D 0 0.00000 0.000001078294 19 20 0 0 0 0 0 0 0 0 1 V2000 4.2601 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 1.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -3.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 159890 > 25850-65-1 > N(C=NC1=NC=NN1)C2=NC=NN2 > c7665b981247e3c5 $$$$ 159891 ROtclserve11150011262D 0 0.00000 0.000001078298 23 24 0 0 0 0 0 0 0 0 2 V2000 5.1871 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.7498 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6279 -1.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.1162 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6486 2.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 1.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 0.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 1.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 159891 > 33094-75-6 > CCC1=C(OC2=C1C=C(Cl)C=C2)[N+]([O-])=O > b1ec8157404d8716 $$$$ 159892 ROtclserve11150011262D 0 0.00000 0.000001078304 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7688 3.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 1.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5546 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0546 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6750 -2.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 0.5158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 5.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 3.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -1.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -0.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -3.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -1.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 1.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 4.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 5.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 5.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 5.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 4.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 12 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 M CHG 2 8 1 14 -1 M END > 159892 > CCOC(=O)C1=CSC(=N1)C=CC2=CC=C(O2)[N+]([O-])=O > a12dffa8d3478bd6 $$$$ 159893 ROtclserve11150011262D 0 0.00000 0.000001078328 20 20 0 0 0 0 0 0 0 0 1 V2000 4.8198 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.8649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 159893 > 6436-59-5 > CCOC(=O)C1=CSC(=N1)C > 216c6da5339c3405 $$$$ 159894 ROtclserve11150011262D 0 0.00000 0.00000118244 999-99-9 31 32 0 0 0 0 0 0 0 0 2 V2000 3.1756 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 5.3511 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -4.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -3.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 4.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 4.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 -2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -4.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 -4.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 8 10 1 0 0 0 0 13 14 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M RAD 1 8 2 M END > 159894 > 999-99-9 > NC(=O)CC1N[Cu]2(NC(CC(N)=O)C(=O)O2)OC1=O > f30e01d11d6b2a55 $$$$ 159904 ROtclserve11150011262D 0 0.00000 0.000001078338 18 19 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 159904 > CN1NC(=N)C2=C1N=CC=N2 > c1ec787146c8eaaf $$$$ 159905 ROtclserve11150011262D 0 0.00000 0.000001078339 21 22 0 0 0 0 0 0 0 0 1 V2000 5.8550 -1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 159905 > CN1NC(=N)C2=C1N=C(C)C=N2 > 518b66fc43f33d82 $$$$ 159906 ROtclserve11150011262D 0 0.00000 0.000001078340 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 3 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 5 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > 159906 > ClC1=CC=C(C=C1)C2=CN=C(C#N)C(=N2)Cl > 09ad5918c03839ab $$$$ 159907 ROtclserve11150011262D 0 0.00000 0.000001078341 28 30 0 0 0 0 0 0 0 0 1 V2000 7.5870 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -0.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 -2.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 159907 > CN1NC(=N)C2=C1N=C(C=N2)C3=CC=CC=C3 > db52b703989ca2ae $$$$ 159908 ROtclserve11150011262D 0 0.00000 0.000001078343 152151 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4247 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8047 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2424 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8439 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5326 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9311 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1085 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7099 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3986 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7971 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9745 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5760 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2646 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8405 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4420 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1306 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5292 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7065 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3080 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0946 7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4746 8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 30 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 10 70 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 75 1 0 0 0 0 13 76 1 0 0 0 0 14 77 1 0 0 0 0 14 78 1 0 0 0 0 15 79 1 0 0 0 0 15 80 1 0 0 0 0 16 81 1 0 0 0 0 16 82 1 0 0 0 0 17 83 1 0 0 0 0 17 84 1 0 0 0 0 18 85 1 0 0 0 0 18 86 1 0 0 0 0 19 87 1 0 0 0 0 19 88 1 0 0 0 0 20 89 1 0 0 0 0 20 90 1 0 0 0 0 21 91 1 0 0 0 0 21 92 1 0 0 0 0 22 93 1 0 0 0 0 22 94 1 0 0 0 0 23 95 1 0 0 0 0 23 96 1 0 0 0 0 24 97 1 0 0 0 0 24 98 1 0 0 0 0 25 99 1 0 0 0 0 25100 1 0 0 0 0 26101 1 0 0 0 0 26102 1 0 0 0 0 26103 1 0 0 0 0 27104 1 0 0 0 0 27105 1 0 0 0 0 28106 1 0 0 0 0 28107 1 0 0 0 0 29108 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0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 6.7287 -5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 M END > 159909 > 6703-99-7 > CCCCCCCCCCC(CCCCCCCCCC)C1CCCCC1 > 432b5320d99bcc1b $$$$ 159910 ROtclserve11150011262D 0 0.00000 0.000001078348 81 82 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 5.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 159910 > CCCCCCCCCCC(CCCCCCCCCC)C1=C2C=CC=CC2=CC=C1 > 64bdad7447e29808 $$$$ 159911 ROtclserve11150011262D 0 0.00000 0.000001078350 91 92 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 3.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 3.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 5.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 5.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 5.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 5.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 5.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 5.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 4.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 5.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 3.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 3.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 2.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 2.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -5.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 11 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 31 89 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 M END > 159911 > 55320-00-8 > CCCCCCCCCCC(CCCCCCCCCC)[CH]1CCC[CH]2CCCC[CH]12 > 5bc0ce3034989293 $$$$ 159912 ROtclserve11150011262D 0 0.00000 0.000001078356 78 78 0 0 0 0 0 0 0 0 1 V2000 10.6603 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 -4.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -4.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.0632 0.0000 H 0 0 0 0 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0 0 0 0 0 0 2.6200 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 M END > 159912 > 6703-81-7 > CCCCCCCCCCC(CCCCCCCCCC)C1CCCC1 > cf3441a000756dc9 $$$$ 159913 ROtclserve11150011262D 0 0.00000 0.000001078364 82 83 0 0 0 0 0 0 0 0 1 V2000 14.1244 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 M END > 159913 > 55255-74-8 > CCCCCCCCCCCCCC(CC1CCCCC1)CC2CCCCC2 > c13caa9699c3e2a8 $$$$ 159914 ROtclserve11150011262D 0 0.00000 0.000001078368 80 79 0 0 0 0 0 0 0 0 1 V2000 13.2583 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 3.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 0.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4292 3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2023 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3554 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5823 1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4292 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 159914 > 55282-10-5 > CCCCCCCCCCC(CCCCCCCCCC)CC(C)(C)C > b73c3be0ce47fc07 $$$$ 159915 ROtclserve11150011262D 0 0.00000 0.000001078374 87 87 0 0 0 0 0 0 0 0 1 V2000 12.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 M END > 159915 > 6006-90-2 > CCCCCCCCCCCCC(CCCCCCCCCCCC)C1=CC=CC=C1 > c0a3d9bbc7861d05 $$$$ 159916 ROtclserve11150011262D 0 0.00000 0.000001078380 81 81 0 0 0 0 0 0 0 0 1 V2000 8.0052 5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6032 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4693 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3353 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 4.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 5.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 5.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 5.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 4.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 3.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 3.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 3.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -1.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -2.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -3.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -4.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -5.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -5.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -5.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -5.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -4.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -3.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2697 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3387 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1357 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0018 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8678 -3.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6453 -2.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8722 -1.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0253 -1.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 M END > 159916 > 6703-79-3 > CCCCCCCCCCC(CCCCCCCCCC)CC1CCCC1 > 8bdb950efcb3032a $$$$ 159917 ROtclserve11150011262D 0 0.00000 0.000001078390 78 78 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -8.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -8.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 M END > 159917 > 4443-57-6 > CCCCCCCCCCCCCCCCC[CH](CC)C1CCCCC1 > 38020c67df108b5a $$$$ 159918 ROtclserve11150011262D 0 0.00000 0.000001078394 26 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 159918 > CN(C(=O)C=CC(O)=O)C1=CC=CC=C1 > 7e599a17d4be1c28 $$$$ 159919 ROtclserve11150011262D 0 0.00000 0.000001078396 53 55 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.5677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8006 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.1555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 1.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0595 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -5.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -3.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -1.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -1.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -1.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 0.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.1275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 5.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 6.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 6.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4239 4.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 -6.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -5.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 -5.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -3.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -3.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 8 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 159919 > CCOC(=O)[C]1(C)C=C(NC2=CC=C(OC)C=C2)C(=O)N1C3=CC=C(OC)C=C3 > ca5fea32c0b62454 $$$$ 159920 ROtclserve11150011262D 0 0.00000 0.000001078411 31 32 0 0 0 0 0 0 0 0 1 V2000 8.8762 -2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -1.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 1.0107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -2.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0688 -3.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 -2.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 1.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 2.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 2.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 4 13 1 0 0 0 0 2 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 12 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 159920 > C[CH]1N=C(OC(C)=O)C2=C1C(=NC(=C2)OC(C)=O)O > f0c7ea118075c285 $$$$ 159921 ROtclserve11150011262D 0 0.00000 0.000001078422 23 24 0 0 0 0 0 0 0 0 1 V2000 2.9698 2.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -0.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -1.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 -1.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 0.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -0.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -2.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -2.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 159921 > CC1=C(C)C(=C2NCCN12)C#N > 1a0ebe0cdf4ae049 $$$$ 159922 ROtclserve11150011262D 0 0.00000 0.000001078423 30 31 0 0 0 0 0 0 0 0 2 V2000 8.0622 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 159922 > [O-][N+](=O)C1=CC=CC(=C1)C=NC2=CC=CC(=C2)C(F)(F)F > b9f358e1f5dc0cd6 $$$$ 159923 ROtclserve11150011262D 0 0.00000 0.000001078427 38 39 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 159923 > 84474-05-5 > COC1=CC=CC(=C1OC)CNC2=CC(=C(C)C=C2)Cl > d7b7255f4b714d48 $$$$ 159924 ROtclserve11150011262D 0 0.00000 0.000001078452 31 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5324 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 10 13 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 159924 > 67335-04-0 > OC1=CC2=C(CC3=CC=C(Br)C=C3)N=CC=C2C=C1 > 7ff322f08235b6e3 $$$$ 159925 ROtclserve11150011262D 0 0.00000 0.000001078468 30 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 159925 > 57422-10-3 > O=CC1=CC=C(OC2=CC3=C(C=CN=C3)C=C2)C=C1 > 5848f4c45025d541 $$$$ 159926 ROtclserve11150011262D 0 0.00000 0.000001078473 48 50 0 0 0 0 0 0 0 0 1 V2000 8.7788 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8834 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8615 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -1.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -2.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -0.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 0.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8113 1.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8185 3.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2634 2.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6699 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7764 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8631 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3824 0.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 1.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 159926 > 43121-73-9 > O=C(NC1CCCC1)NC2=C(C=CC=C2)C(=O)NC3CCCC3 > a4f65ef763db7da9 $$$$ 159927 ROtclserve11150011262D 0 0.00000 0.000001078496 45 48 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.0347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9446 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9330 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -1.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4660 1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4900 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 0.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8682 1.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4684 2.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0623 1.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 5 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 2 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 159927 > 67335-02-8 > O=C(OC1=CC2=C(C=CN([CH]2C#N)C(=O)C3=CC=CC=C3)C=C1)C4=CC=CC=C4 > 9e9a57a80b4f4adc $$$$ 159928 ROtclserve11150011262D 0 0.00000 0.000001078508 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4921 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 159928 > CCOC(=O)C1=CNC(=S)N1C > e68144e0dd46ca41 $$$$ 159929 ROtclserve11150011262D 0 0.00000 0.000001078518 81 86 0 0 0 0 0 0 0 0 1 V2000 4.4377 -0.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1287 -0.9829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -1.5707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7467 -2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -1.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 4.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 3.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 2.5942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1118 1.7768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7527 0.7529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0055 3.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 2.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 2.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 6.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 5.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 4.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -0.0318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7467 -0.9829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3300 -1.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4355 -0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 -0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7413 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 -0.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -3.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -3.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -6.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 -5.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 -4.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -0.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 3.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 1.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 6.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 7.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 6.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 5.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8978 5.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 5.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 4.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 3.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 4.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 2.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -0.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -1.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -1.5723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0207 -1.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8963 -1.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8504 -0.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1810 0.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4013 0.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2528 -0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0324 -0.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7071 0.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -1.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -6.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -7.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -6.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -5.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 -5.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -4.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -5.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 -4.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4561 -3.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 2 0 0 0 0 4 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 3 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 1 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > 159929 > 40120-02-3 > CCCCN1C(=O)[CH]2CC=C3C=CN4[CH]([CH]5[CH](C(=O)N(CCCC)C5=O)[C]46CC(=O)N(CCCC)C6=O)[CH]3[CH]2C1=O > 2ae64d7df0e01a1c $$$$ 159930 ROtclserve11150011262D 0 0.00000 0.000001078543 59 62 0 0 0 0 0 0 0 0 1 V2000 5.6686 -0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 1.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6027 2.2818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5048 2.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4028 2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 0.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 1.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 2.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 2.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 3.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 0.3704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1238 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 0.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -3.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -0.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5312 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -2.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 2.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9058 3.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 3.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0120 2.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 2.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 -0.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -1.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -0.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 3.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 3.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 3.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 2.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 2.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 3.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 1.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 1.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -0.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -3.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -4.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 -3.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 -1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 -2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -2.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -1.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 -1.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 -0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 159930 > 40120-07-8 > CCCCN1C(=O)C[CH](C1=O)[C]23[CH](CCC4=C2C=CC=N4)C(=O)N(CCCC)C3=O > b07fa45e31fe51e1 $$$$ 159931 ROtclserve11150011262D 0 0.00000 0.000001078559 44 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 5.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 4.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -5.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -4.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 5.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 6.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 5.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 4.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 4.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 3.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 4.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 3.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 2.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -5.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -6.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -5.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -4.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -4.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -4.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -3.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -2.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -3.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 22 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 159931 > CCCCN1C(=O)CC(C1=O)=C2CC(=O)N(CCCC)C2=O > d6bd7c1ceb9afc19 $$$$ 159932 ROtclserve11150011262D 0 0.00000 0.000001078567 37 39 0 0 0 0 0 0 0 0 1 V2000 5.3243 -1.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 -0.1463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5207 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -2.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4028 0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5048 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 0.8953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0133 0.3622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 1.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 2.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 -0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -0.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0120 0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 1.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9058 1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 1.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 2.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 2.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 1.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 0.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 1.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 1.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 0.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -0.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 159932 > 40120-13-6 > CCCCN1C(=O)[CH]2CCC3=C(C=NC=C3)[CH]2C1=O > b4d99efcb8efcf12 $$$$ 159933 ROtclserve11150011262D 0 0.00000 0.00000118274 40323-42-0 81 87 0 0 0 0 0 0 0 0 1 V2000 7.3428 -2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3074 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8329 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.3948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 -1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4192 -4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 -2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3933 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4914 -0.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7212 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2597 -4.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6493 -2.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0843 1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0843 1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7475 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2105 -5.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 2.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3890 2.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0510 -6.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 3.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 3.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 0.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 3.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 4.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 -1.5631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 4.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 5.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3163 6.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2158 -1.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9489 -1.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8147 -4.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1788 -4.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6476 -1.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1093 -0.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2892 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8642 -5.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5001 -4.3641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 1.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 1.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8965 1.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7043 1.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0982 -1.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 -1.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8999 1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6060 -5.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 -6.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 -1.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7150 -6.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 -6.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3870 -5.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 5.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 4.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 0.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 4.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0609 5.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -0.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2383 6.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8397 5.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 0.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -0.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6263 5.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8533 6.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 7.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -0.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -1.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 6 8 1 0 0 0 0 10 12 1 0 0 0 0 15 18 1 0 0 0 0 17 20 2 0 0 0 0 19 23 1 0 0 0 0 25 28 1 0 0 0 0 29 31 1 0 0 0 0 3 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 M END > 159933 > 40323-42-0 > CCCCN1C(=O)C2CCC34C5C(C6C=CC3(C2C1=O)C7C(N46)C(=O)N(CCCC)C7=O)C(=O)N(CCCC)C5=O > 00597c9fe5f2408c $$$$ 159934 ROtclserve11150011262D 0 0.00000 0.000001078592 21 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 159934 > CSCSC[CH](N)C(O)=O > 47f82df97dee5827 $$$$ 159935 ROtclserve11150011262D 0 0.00000 0.000001078617 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 159935 > 28277-68-1 > CCOC(=O)C=CC1=C(C)N=C(O)N=C1O > c9ecdbb4953aa9f1 $$$$ 159936 ROtclserve11150011262D 0 0.00000 0.000001078621 33 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 159936 > CSCSC[CH](NC(=O)C1=CC=CC=C1)C(O)=O > 89e192817d7ec311 $$$$ 159937 ROtclserve11150011262D 0 0.00000 0.000001078646 37 39 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5170 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 159937 > OC1=CC=C(CCNCC2=CC3=C(OCO3)C=C2)C=C1 > f0b4a1dbe5f12fbf $$$$ 159938 ROtclserve11150011262D 0 0.00000 0.000001078670 42 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 2.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 1.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 159938 > 40135-88-4 > OC1=CC=C(CCN(CC2=CC3=C(OCO3)C=C2)C(=O)C(F)(F)F)C=C1 > 04a389af9e526969 $$$$ 159939 ROtclserve11150011262D 0 0.00000 0.000001078675 39 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 4 18 2 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 159939 > COC1=C(O)C=C(CNCCC2=CC=C(O)C=C2)C=C1 > f05b559232000ea8 $$$$ 159940 ROtclserve11150011262D 0 0.00000 0.000001078700 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 159940 > 26668-50-8 > COC1=C(O)C=C(CN(CCC2=CC=C(O)C=C2)C(=O)C(F)(F)F)C=C1 > bc4ea603a8b67007 $$$$ 159941 ROtclserve11150011262D 0 0.00000 0.000001078722 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 159941 > COC1=C(O)C=CC(=C1)CN(CCC2=CC=C(O)C=C2)C(=O)C(F)(F)F > 3547fd7837a586b6 $$$$ 159942 ROtclserve11150011262D 0 0.00000 0.000001078738 50 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 2 0 0 0 0 2 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 159942 > 63144-70-7 > CC(=O)OC1=CC=C(CCN(CC2=CC(=CC=C2)OC(C)=O)C(C)=O)C=C1 > c1ad39f97c86121d $$$$ 159943 ROtclserve11150011262D 0 0.00000 0.000001078745 66 69 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 14 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 2 0 0 0 0 25 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 2 0 0 0 0 3 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 159943 > COC1=C(OCC2=CC=CC=C2)C=C(CNC[CH](O)C3=CC=C(OCC4=CC=CC=C4)C=C3)C=C1 > 0b1efbb3e3568ac1 $$$$ 159944 ROtclserve11150011262D 0 0.00000 0.000001078768 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 159944 > NC[CH](O)C1=CC=C(OCC2=CC=CC=C2)C=C1 > fc987078d159963f $$$$ 159945 ROtclserve11150011262D 0 0.00000 0.000001078782 31 33 0 0 0 0 0 0 0 0 1 V2000 3.8001 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -2.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -2.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -0.3959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -1.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -2.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 0.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -0.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 2.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 1.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -2.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -3.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 1 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 159945 > 23116-25-8 > OC1=CC2=C(C=C1)C3(CCC2)C=CC(=O)C=C3 > 8b780b4106e8b111 $$$$ 159946 ROtclserve11150011262D 0 0.00000 0.000001078785 21 22 0 0 0 0 0 0 0 0 1 V2000 4.9392 -1.4545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 1.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 2.4545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.4774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7156 1.4433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 -2.1134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1548 0.2185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -3.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -2.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 0.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -0.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 159946 > CC1=C(C)[C]2(Cl)C(=C(Cl)[C]1(Cl)C2(Cl)Cl)Cl > 7ce7bb5395647496 $$$$ 159947 ROtclserve11150011262D 0 0.00000 0.00000118288 38959-13-6 68 72 0 0 0 0 0 0 0 0 2 V2000 6.8337 -1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -1.2949 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.2156 -0.7071 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.4422 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 -0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 5.9227 -0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.4066 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.7071 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 3.6635 -1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 0.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 1.2949 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.9890 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -0.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7188 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -2.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3352 -2.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 -1.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -2.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3221 -2.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2009 1.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -2.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 -2.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -2.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -3.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -2.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -1.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -1.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 -0.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6834 -0.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 2.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 2.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 1.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 2.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 2.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 -1.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -1.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 2.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3221 2.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 2.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 3.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 3.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 1.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 0.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 0.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 3 4 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 14 15 2 0 0 0 0 21 24 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M RAD 6 2 2 3 2 6 2 7 2 11 2 14 2 M END > 159947 > 38959-13-6 > COCC1=[C]2(C)CCC(C(C)C)[Pt]123[Cl][Pt]45([Cl]3)C(CC[C]4(=C5COC)C)C(C)C > 4b34a4617afea727 $$$$ 159948 ROtclserve11150011262D 0 0.00000 0.000001078787 32 31 0 0 0 0 0 0 0 0 1 V2000 7.3064 2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 -1.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0247 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.7074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 0.5484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.1586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9053 2.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 3.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7075 3.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 1.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 1.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 0.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 0.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1062 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 M END > 159948 > CCCCC[CH](C=O)[C](O)(C(F)(F)F)C(F)(F)Cl > 225bbc6740a0e27e $$$$ 159949 ROtclserve11150011262D 0 0.00000 0.000001078793 29 28 0 0 0 0 0 0 0 0 1 V2000 5.4495 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.0511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 0.5170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -1.3149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -1.9489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -0.5829 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -2.4489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.8831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2247 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 -2.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 1.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 2.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 3.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 3.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 2.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 159949 > 34844-50-3 > CC(C)=C[CH](O)CC(O)(C(F)(F)F)C(F)(F)F > 36a43d8145073050 $$$$ 159950 ROtclserve11150011262D 0 0.00000 0.000001078795 34 34 0 0 0 0 0 0 0 0 1 V2000 8.3240 2.3504 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 0.9536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5798 2.5291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 2.3504 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 0.9536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 2.5291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 0.1446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0607 -1.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -0.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9575 0.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 -0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2363 -1.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -0.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 0.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -0.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 1.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 0.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -2.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -0.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 5 15 1 0 0 0 0 17 16 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 159950 > CCCCC[CH]1[CH](O)C(=O)OC1(C(F)(F)F)C(F)(F)F > 62d152e70b75ddbd $$$$ 159951 ROtclserve11150011262D 0 0.00000 0.000001078804 35 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.4151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.4509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 3 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 M END > 159951 > CCCCC[CH]([CH](O)C#N)C(O)(C(F)(F)F)C(F)(F)F > a0194ccae5e27832 $$$$ 159952 ROtclserve11150011262D 0 0.00000 0.000001078806 25 26 0 0 0 0 0 0 0 0 1 V2000 8.1320 -0.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 159952 > 91349-97-2 > N#CCN1CCC2=C(C1)C=CC=C2 > faa7fe9bdff9e327 $$$$ 159953 ROtclserve11150011262D 0 0.00000 0.000001078815 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 159953 > CNC(=S)NC1=C2C=CC=CC2=C(OC)C=C1 > 5e93519e0c8f8591 $$$$ 159954 ROtclserve11150011262D 0 0.00000 0.000001078816 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 159954 > CNC(SC)=NC1=C2C=CC=CC2=C(OC)C=C1 > d6cad02ca91653f4 $$$$ 159955 ROtclserve11150011262D 0 0.00000 0.000001078818 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 159955 > 73953-61-4 > ClC1=CC=C(NC(=O)NCCBr)C=C1 > a1337d26e848da4f $$$$ 159956 ROtclserve11150011262D 0 0.00000 0.000001078838 22 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.6433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 3.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 159956 > 1848-67-5 > ClC1=CC=C(NC2=NCCO2)C=C1 > c9db45a74a12ae32 $$$$ 159957 ROtclserve11150011262D 0 0.00000 0.000001078839 29 30 0 0 0 0 0 0 0 0 1 V2000 8.1282 -0.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 0.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -0.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 159957 > 53356-51-7 > NCCN1CCC2=C(C1)C=CC=C2 > e3488d224c3353e3 $$$$ 159958 ROtclserve11150011262D 0 0.00000 0.000001078861 40 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0611 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0727 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2241 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9942 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1301 2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2241 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5944 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5206 -2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6820 -1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -0.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 -0.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9937 -1.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 -0.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5300 0.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3063 1.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7410 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 2.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6177 3.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8195 3.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 12 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 159958 > C[CH]1CCC2=C(C=CC=C2)N1CCN.CC(O)=O > 2acf71db9ce88dca $$$$ 159959 ROtclserve11150011262D 0 0.00000 0.000001078862 20 20 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 159959 > 75865-43-9 > COC1=C(C=C(C=C1)N=C=S)N=C=S > 55c50a2b9b682c48 $$$$ 159960 ROtclserve11150011262D 0 0.00000 0.000001078866 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2158 1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 1.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 -1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2158 -1.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 0.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 159960 > BrCCNC(=O)NC1=CC2=C(CCCC2)C=C1 > a516e27ad2ff6521 $$$$ 159961 ROtclserve11150011262D 0 0.00000 0.000001078891 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 159961 > 7362-71-2 > CC(C)C1=C(OC(=O)C=C)C=C(C)C=C1 > 29889acfb6ae7977 $$$$ 159962 ROtclserve11150011262D 0 0.00000 0.000001078895 27 26 0 0 0 0 0 0 0 0 1 V2000 5.4495 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8155 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.0511 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 0.5170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -1.3149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -1.9489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -0.5829 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -2.4489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 -2.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 2.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 3.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 3.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 159962 > 34844-12-7 > CC(C)=CC(=O)C[C](O)(C(F)(F)F)C(F)(F)Cl > 01b62a25d23b2cd3 $$$$ 159963 ROtclserve11150011262D 0 0.00000 0.000001078919 27 27 0 0 0 0 0 0 0 0 1 V2000 5.2579 2.3504 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.9536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 2.5291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.7323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4945 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 2.3504 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 0.9536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 2.5291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 0.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -1.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -2.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -2.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -0.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -2.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 0.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 15 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 159963 > CC(C)[CH]1O[C](CC1=O)(C(F)(F)F)C(F)(F)Cl > d78451d4d54276b7 $$$$ 159964 ROtclserve11150011262D 0 0.00000 0.000001078944 70 73 0 0 0 0 0 0 0 0 1 V2000 9.1251 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 -2.1074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4831 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4908 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6083 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -0.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9818 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6712 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3605 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2925 3.7056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9603 2.9613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3140 3.4994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.5722 1.1832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6217 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3110 0.5434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 2.1617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7207 2.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -2.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -3.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 2.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 31 32 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 25 35 1 0 0 0 0 27 36 2 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 159964 > CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4C(=O)CC(O)(C(F)(F)F)C(F)(F)F)[CH]3CC=C2C1 > f47b4400156a9a42 $$$$ 159965 ROtclserve11150011262D 0 0.00000 0.000001078951 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 24 1 0 0 0 0 13 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > 159965 > C[CH](CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)NC1=CC(=C(Cl)C=C1)Cl > 599a2e23ca382b52 $$$$ 159966 ROtclserve11150011262D 0 0.00000 0.000001078953 29 28 0 0 0 0 0 0 0 0 1 V2000 3.6730 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 0.6242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1566 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -2.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 -0.2077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5226 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 0.2582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0226 -1.5737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -2.2077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -0.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -2.7077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -0.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -2.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 3.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 3.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 2.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 0.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 1.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 1.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 M END > 159966 > CNC(=O)O[CH](C)CC(O)(C(F)(F)F)C(F)(F)F > d98b0d9110615833 $$$$ 159967 ROtclserve11150011262D 0 0.00000 0.000001078954 25 24 0 0 0 0 0 0 0 0 1 V2000 2.9732 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -2.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -1.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 1.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 2.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 2.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.4919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -2.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 -2.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -1.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 159967 > CC(=O)CC(OC(C)=O)(C(F)(F)F)C(F)(F)F > 5f54954c733b6f93 $$$$ 159968 ROtclserve11150011262D 0 0.00000 0.000001078958 39 39 0 0 0 0 0 0 0 0 1 V2000 5.6906 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -1.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 1.1703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 1.1703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 2.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -2.2938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -1.4278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -2.2938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9227 0.4383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5567 0.8043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9227 -0.5617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 0.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -1.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 2.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 2.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -1.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -0.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > 159968 > CC(CC(O)(C(F)(F)F)C(F)(F)F)=NN1CCCCCC1 > 29b7571ec430688d $$$$ 159969 ROtclserve11150011262D 0 0.00000 0.000001078961 36 36 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 4 10 1 12 -1 16 1 18 -1 M END > 159969 > CC(=O)CC(OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F > 0d684692c23c4240 $$$$ 159970 ROtclserve11150011262D 0 0.00000 0.000001078966 39 39 0 0 0 0 0 0 0 0 1 V2000 3.4396 0.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 2.9772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 2.6352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 2.3345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 1.3549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 0.1964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 2.1209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 159970 > CC(C)[CH]1CC[CH](C)[CH](C1=O)C(O)(C(F)(F)F)C(F)(F)F > dba948f5125d46db $$$$ 159971 ROtclserve11150011262D 0 0.00000 0.000001078970 22 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 159971 > 28170-90-3 > S=C=NCC1=CC=CC(=C1)CN=C=S > c69d625fd77afe6c $$$$ 159972 ROtclserve11150011262D 0 0.00000 0.000001078994 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 159972 > FC1=C(NC2=NCCO2)C=CC=C1 > 79b3415c593a34db $$$$ 159973 ROtclserve11150011262D 0 0.00000 0.000001078996 32 34 0 0 0 0 0 0 0 0 1 V2000 6.2781 1.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 2.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8655 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9986 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2760 2.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 1.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4555 1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 159973 > C(CC1=CNC2=C1C=CC=C2)NC3=NCCO3 > 47c6ec0c35027b61 $$$$ 159974 ROtclserve11150011262D 0 0.00000 0.000001079021 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.2172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.5148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 159974 > 33588-19-1 > FC(F)(F)C1=C(NC2=NCCO2)C=CC=C1 > 04d30d5ee4340e1b $$$$ 159975 ROtclserve11150011262D 0 0.00000 0.000001079026 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 159975 > COC(=O)C1=C(NC2=NCCO2)C=CC=C1 > 17f70fb93db68228 $$$$ 159976 ROtclserve11150011262D 0 0.00000 0.000001079030 36 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 3.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 3.4871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 3.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 0.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 0.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 159976 > 57536-84-2 > C1CCC2=C(C=CC=C2C1)N3CCNCC3 > 74b85fedbc932d6a $$$$ 159977 ROtclserve11150011262D 0 0.00000 0.000001079036 50 52 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 4.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 4.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 3.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 4.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 159977 > COC[CH](O)CN1CCN(CC1)C2=C3CCCCC3=CC=C2 > 461f463c3ab1ff1b $$$$ 159978 ROtclserve11150011262D 0 0.00000 0.000001079048 52 52 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 159978 > CCN(CC)C[CH](COC)OC1=C(C=CC(=C1)C)C(C)C > 968c5be80d56fd63 $$$$ 159979 ROtclserve11150011262D 0 0.00000 0.000001079065 24 24 0 0 0 0 0 0 0 0 2 V2000 3.3660 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 2 5 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M CHG 1 2 1 M END > 159979 > COC(=O)CC[N+]1(C)CC1 > 3a98a6a229878346 $$$$ 159980 ROtclserve11150011262D 0 0.00000 0.00000118321 999-99-9 29 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4842 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1042 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 4 5 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 159980 > 999-99-9 > COC(=O)CC(=O)OC.C=O.C1CN1 > 6abfc87d1212f45e $$$$ 159981 ROtclserve11150011262D 0 0.00000 0.000001079081 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 159981 > C=CC(=O)OCCOC1=CC=CC=C1.C2CN2 > bf2f16fb7e504759 $$$$ 159982 ROtclserve11150011262D 0 0.00000 0.000001079082 21 21 0 0 0 0 0 0 0 0 1 V2000 3.8660 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.1830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 0.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 159982 > COC(=O)CSCN1CC1 > 74736f187014ffd3 $$$$ 159983 ROtclserve11150011262D 0 0.00000 0.000001079107 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 159983 > O=C(CCN1CC1)OCCC2=CC=CC=C2 > 5009a3a1ab0e324d $$$$ 159984 ROtclserve11150011262D 0 0.00000 0.000001079111 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3660 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -1.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2584 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 159984 > CCOC(=O)C=CN1C[CH]1C > 4ec1a6e3c1f70249 $$$$ 159985 ROtclserve11150011262D 0 0.00000 0.000001079123 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3660 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -1.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2584 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 159985 > CCOC(=O)C=CN1C[CH]1C > 4ec1a6e3c1f70249 $$$$ 159986 ROtclserve11150011262D 0 0.00000 0.000001079135 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 159986 > 33587-51-8 > CC(C)C1=C(NC2=NCCO2)C=CC=C1 > 64c59da0fcff9b39 $$$$ 159987 ROtclserve11150011262D 0 0.00000 0.000001079140 27 28 0 0 0 0 0 0 0 0 1 V2000 5.5294 0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 2.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 0.1139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -2.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5312 1.9441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6242 2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -3.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -3.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 -3.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 -2.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 -1.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 -0.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 1.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 2.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 3.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 159987 > CNC(=O)ON=C1CCCC2=C1C=CS2 > 5fd871d608985c3a $$$$ 159988 ROtclserve11150011262D 0 0.00000 0.000001079144 40 43 0 0 0 0 0 0 0 0 1 V2000 4.6260 1.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -1.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.3242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2230 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2230 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -3.3242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -2.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 0.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -0.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 -0.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 0.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2230 -3.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 -3.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 -1.4796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2230 -0.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 -2.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 159988 > O=C1CSC2=C(C=CC=C2)N1CCN3C(=O)CSC4=C3C=CC=C4 > 58d689e1a0d9fceb $$$$ 159989 ROtclserve11150011262D 0 0.00000 0.000001079168 20 19 0 0 0 0 0 0 0 0 1 V2000 4.4836 -1.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4614 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 0.4047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 0.8706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -0.9614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 -1.5953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -0.2293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -2.0953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -2.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 0.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 1.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 0.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 5 6 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 M END > 159989 > OC(CC(=O)CBr)(C(F)(F)F)C(F)(F)F > 4bdeeb48891f608c $$$$ 159990 ROtclserve11150011262D 0 0.00000 0.000001079193 32 31 0 0 0 0 0 0 0 0 1 V2000 4.2321 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.6651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.7991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 M END > 159990 > CCCC(=O)[CH](CC)C(O)(C(F)(F)F)C(F)(F)F > c1d6facd21affb76 $$$$ 159991 ROtclserve11150011262D 0 0.00000 0.000001079197 41 41 0 0 0 0 0 0 0 0 1 V2000 3.4396 0.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 2.9772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 2.6352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 2.3345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 1.3549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 0.1964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 2.1209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 159991 > 34844-42-3 > CC(C)[CH]1CC[CH](C)[CH]([CH]1O)C(O)(C(F)(F)F)C(F)(F)F > 6672b80b2d2df916 $$$$ 159992 ROtclserve11150011262D 0 0.00000 0.000001079198 28 28 0 0 0 0 0 0 0 0 1 V2000 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 159992 > OC(CCC1=CC=CC=C1)(C(F)(F)F)C(F)(F)F > b6bef01bd1e4c532 $$$$ 159993 ROtclserve11150011262D 0 0.00000 0.000001079203 32 31 0 0 0 0 0 0 0 0 1 V2000 6.9331 -2.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 -1.8201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9331 -0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 2.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 0.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 -0.8201 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 -0.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -2.1861 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -2.8201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -1.4541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -3.3201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -3.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -0.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 0.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 1.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 3.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 3.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 2.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 2.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 4 12 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 M END > 159993 > CCOC(=O)CCC(=O)C[C](O)(C(F)(F)F)C(F)(F)Cl > 88f43c54f5c29fd4 $$$$ 159994 ROtclserve11150011262D 0 0.00000 0.000001079207 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.1739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.3261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.5400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0570 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3660 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -2.6739 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -1.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 -1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 159994 > OC([CH]1CC[CH](Br)C1=O)(C(F)(F)F)C(F)(F)F > de8a207d928f7bfc $$$$ 159995 ROtclserve11150011262D 0 0.00000 0.000001079212 36 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.4331 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 1.2803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 0.1219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 2.0464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0670 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.9330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 159995 > CC1(C)C[C](C)(Br)[CH](Br)C(=O)[CH]1C(O)(C(F)(F)F)C(F)(F)F > 8514bf1bdea8e849 $$$$ 159996 ROtclserve11150011262D 0 0.00000 0.000001079213 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 1.3473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 0.1888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 2.1133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 159996 > CC1=C(Br)C(=O)[CH](C(C)(C)C1)C(O)(C(F)(F)F)C(F)(F)F > e80157ecefbcf203 $$$$ 159997 ROtclserve11150011262D 0 0.00000 0.000001079227 34 36 0 0 0 0 0 0 0 0 1 V2000 4.6501 3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 159997 > CC(=O)OC1=CC2=C3N(CCCC3=C1)CCC2 > ef46c553e06820cf $$$$ 159998 ROtclserve11150011262D 0 0.00000 0.000001079230 34 36 0 0 0 0 0 0 0 0 1 V2000 4.6501 3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 159998 > 93033-99-9 > CC(=O)OC1=CC2=C3N(CCCC3=C1)CCC2 > ef46c553e06820cf $$$$ 159999 ROtclserve11150011262D 0 0.00000 0.000001079233 30 32 0 0 0 0 0 0 0 0 1 V2000 4.6501 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 159999 > 33985-71-6 > O=CC1=CC2=C3N(CCCC3=C1)CCC2 > cf79a94e99ed24ff $$$$ 160000 ROtclserve11150011262D 0 0.00000 0.000001079235 20 19 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 2.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 1.1294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.7025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.0295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.8225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 0.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 0.7668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 2.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 M END > 160000 > CC(=O)CC(O)(C(F)(F)F)C(F)(F)F > 66632bf68e04e366 $$$$ 160001 ROtclserve11150011262D 0 0.00000 0.00000118342 999-99-9 36 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4373 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.6635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3210 1.1294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -0.7025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.3365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.0295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.8365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1444 2.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 0.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2690 0.7668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -1.8225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6319 2.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 160001 > 999-99-9 > CCNCC.CC(=O)CC(O)(C(F)(F)F)C(F)(F)F > 267bb16a3988975b $$$$ 160002 ROtclserve11150011262D 0 0.00000 0.00000118343 999-99-9 46 44 0 0 0 0 0 0 0 0 1 V2000 5.9154 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -2.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -0.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -0.0953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -1.9273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -2.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -1.1952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -3.0613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.4273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.7202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 3.1685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.2707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.9437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5135 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1116 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6475 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -0.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 2.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6441 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8470 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1150 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8016 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6485 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4216 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1105 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9575 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 5 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 18 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 160002 > 999-99-9 > CCNCC.OC(CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > d6dacc108ee88262 $$$$ 160003 ROtclserve11150011262D 0 0.00000 0.00000118344 999-99-9 52 50 0 0 0 0 0 0 0 0 1 V2000 5.9154 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -2.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -0.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -0.0953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -1.9273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -2.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -1.1952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -3.0613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.4273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.7202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 3.1685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.2707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.9437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5135 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1116 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6475 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5135 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -0.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 2.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6441 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8470 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1150 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5916 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9901 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8016 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6485 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4216 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1105 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9575 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2035 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9766 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8235 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 5 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 18 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 160003 > 999-99-9 > CCN(CC)CC.OC(CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 3108462c51cecabe $$$$ 160004 ROtclserve11150011262D 0 0.00000 0.000001079270 22 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 160004 > 27151-01-5 > C1CN=C(NC2=CC=CC=C2)O1 > b8b1af9995e54f99 $$$$ 160005 ROtclserve11150011262D 0 0.00000 0.000001079271 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 160005 > 10002-37-6 > C1CCC(CC1)NC2=NCCO2 > 9be79c944c41c1f1 $$$$ 160006 ROtclserve11150011262D 0 0.00000 0.000001079278 29 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.4524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.4136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 2.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 2.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -0.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3385 3.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 4.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 4.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 3.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 1.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 160006 > C1CN=C(N[CH]2C[CH]2C3=CC=CC=C3)O1 > ec665962497027d1 $$$$ 160007 ROtclserve11150011262D 0 0.00000 0.000001079303 26 25 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 160007 > CCOC(=O)CNC(=O)NCCBr > 1bdab5486ec49cc6 $$$$ 160008 ROtclserve11150011262D 0 0.00000 0.000001079321 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 160008 > CCOC(=O)CNC1=NCCO1 > 638ef7eabdcd3a04 $$$$ 160009 ROtclserve11150011262D 0 0.00000 0.000001079346 25 25 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 -0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 -1.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 160009 > C=CCNC(=O)CCN1CC1 > 50a8178c38ab5095 $$$$ 160010 ROtclserve11150011262D 0 0.00000 0.000001079353 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2057 -0.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1807 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4904 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2181 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 M END > 160010 > COC(=O)CCN1CC1.OC(=O)C2=CC=CC=C2 > b4014569d3593eed $$$$ 160011 ROtclserve11150011262D 0 0.00000 0.000001079354 43 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 160011 > COC[CH](O)CN1CCN(CC1)C2=C(C)C=CC=C2 > 0930832c87aa2053 $$$$ 160012 ROtclserve11150011262D 0 0.00000 0.000001079378 27 28 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 2.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -2.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -1.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -2.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -2.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 160012 > O=C(CCN1CC1)OCC2CC2 > ec2cdd39058d162c $$$$ 160013 ROtclserve11150011262D 0 0.00000 0.000001079383 46 48 0 0 0 0 0 0 0 0 1 V2000 5.5161 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 160013 > CCN(CC)C(=O)NC1=CC2=C3N(CCCC3=C1)CCC2 > d7eb0f69443c00dd $$$$ 160014 ROtclserve11150011262D 0 0.00000 0.000001079393 36 38 0 0 0 0 0 0 0 0 1 V2000 5.5161 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 2.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 3.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 160014 > COC(=O)NC1=CC2=C3N(CCCC3=C1)CCC2 > 650e6bf94d4e5a98 $$$$ 160015 ROtclserve11150011262D 0 0.00000 0.000001079395 60 62 0 0 0 0 0 0 0 0 1 V2000 5.5161 -1.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -4.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -5.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 4.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 5.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -1.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -2.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -2.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -4.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -4.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -6.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -6.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -6.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -4.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -4.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -6.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -6.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -6.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 0.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -0.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 -0.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 3.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 2.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 4.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 4.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7248 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5772 6.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 5.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 6.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 M END > 160015 > C=CCCCCCCCCC(=O)NC1=CC2=C3N(CCCC3=C1)CCC2 > 76952231d35a92da $$$$ 160016 ROtclserve11150011262D 0 0.00000 0.000001079406 26 25 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 M END > 160016 > CC(C)[CH](C=O)[C](O)(C(F)(F)F)C(F)(F)Cl > 35822a5027a1b13a $$$$ 160017 ROtclserve11150011262D 0 0.00000 0.000001079415 25 24 0 0 0 0 0 0 0 0 1 V2000 5.4495 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.0511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 0.5170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -1.3149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -1.9489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -0.5829 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -2.4489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 -2.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 160017 > CC(=O)CC(=O)CC(O)(C(F)(F)F)C(F)(F)F > f3bf65f5f8a57998 $$$$ 160018 ROtclserve11150011262D 0 0.00000 0.000001079430 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 160018 > CC1=CC(=O)CC(O1)(C(F)(F)F)C(F)(F)F > 29a8a057bcaa6c3c $$$$ 160019 ROtclserve11150011262D 0 0.00000 0.000001079437 35 34 0 0 0 0 0 0 0 0 1 V2000 7.6402 -3.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1402 -2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 -1.1736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 -0.7077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 -2.5397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -3.1736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.8076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -3.6736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 -1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 4.0397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.3326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 3.7808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.8831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.5561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 2.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 1.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6402 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 -1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 -1.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 -0.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 -0.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 0.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 2.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 25 1 0 0 0 0 14 26 2 0 0 0 0 12 27 2 0 0 0 0 1 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > 160019 > OC(CC(=O)CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > fde03833097132fa $$$$ 160020 ROtclserve11150011262D 0 0.00000 0.000001079445 30 30 0 0 0 0 0 0 0 0 1 V2000 5.9641 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 160020 > CC1=CC(=CC(=N1)C(O)=O)CC(O)(C(F)(F)F)C(F)(F)F > 9a1df9a04873f4da $$$$ 160021 ROtclserve11150011262D 0 0.00000 0.000001079458 28 28 0 0 0 0 0 0 0 0 1 V2000 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 160021 > OC(CCC1=CC=CC=C1)(C(F)(F)Cl)C(F)(F)Cl > d147159fbe7abcf4 $$$$ 160022 ROtclserve11150011262D 0 0.00000 0.000001079483 50 49 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 160022 > CN(C)C(=O)NCCN(CCNC(=O)N(C)C)C(=O)N(C)C > f37433038c732d4b $$$$ 160023 ROtclserve11150011262D 0 0.00000 0.000001079487 39 38 0 0 0 0 0 0 0 0 1 V2000 6.3461 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -1.1730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3461 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.1175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.5555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.0391 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 2.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 0.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 1.8837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 2.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 -0.6554 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 0.0517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -1.8801 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -2.1730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -0.8070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -2.6730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 -2.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -0.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 1.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 1.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -0.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9560 1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3944 2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 2.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 3.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 3.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 2.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 160023 > CN(C)N=C(C[C](O)(C(F)(F)F)C(F)(F)Cl)C[C](O)(C(F)(F)F)C(F)(F)Cl > d4944512b27cda44 $$$$ 160024 ROtclserve11150011262D 0 0.00000 0.000001079499 44 45 0 0 0 0 0 0 0 0 1 V2000 5.8660 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8660 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7321 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7321 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 3.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2584 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9486 -1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2834 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9737 -3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5200 -3.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3426 -3.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3426 -1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5200 -1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 160024 > 25926-34-5 > O=C(CCN1CC1)OCCCCOC(=O)CCN2CC2 > a59431e57763d588 $$$$ 160025 ROtclserve11150011262D 0 0.00000 0.00000118366 999-99-9 65 68 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1981 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1981 0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3321 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3321 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1981 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1981 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -1.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 -3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 2.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7807 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0904 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1155 -0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8058 -0.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7215 0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 -0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7215 1.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1981 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8181 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1981 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 15 23 1 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 21 27 2 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 36 38 1 0 0 0 0 11 16 1 0 0 0 0 15 20 1 0 0 0 0 18 24 1 0 0 0 0 22 27 1 0 0 0 0 34 35 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > 160025 > 999-99-9 > COC(=O)CCN1CC1.OC(=O)C2=C(O)C(=C3C=CC=CC3=C2)CC4=C5C=CC=CC5=CC(=C4O)C(O)=O > 844a776f6e830fb5 $$$$ 160026 ROtclserve11150011262D 0 0.00000 0.00000118367 999-99-9 62 62 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 10 13 1 0 0 0 0 25 28 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 160026 > 999-99-9 > CCOC(=O)CC(C)=CC1=CC=CC=C1.CCOC(=O)C=C(C)CC2=CC=CC=C2 > 60e01a2156fedc27 $$$$ 160027 ROtclserve11150011262D 0 0.00000 0.000001079548 33 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 160027 > 40516-46-9 > CCOCC(C(=O)OCC)C(=O)OCC > b0f5f181b2d21533 $$$$ 160028 ROtclserve11150011262D 0 0.00000 0.000001079562 18 19 0 0 0 0 0 0 0 0 1 V2000 6.2088 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 1.9127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.1696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.1206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.1696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 0.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 2.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 160028 > C1CN=C(NC2=NC=NN2)O1 > 55ae49947390baca $$$$ 160029 ROtclserve11150011262D 0 0.00000 0.000001079565 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 160029 > CCC1=CC(=CC=C1N)CSC2=CC=C(Cl)C=C2 > 66fb82a04af94249 $$$$ 160030 ROtclserve11150011262D 0 0.00000 0.000001079588 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 160030 > NC1=C(F)C=C(CSC2=CC=CC=C2)C=C1 > 3bf606c5a5fcdb80 $$$$ 160031 ROtclserve11150011262D 0 0.00000 0.000001079593 32 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 160031 > COC1=CC(=CC(=C1OC)OC)C2=NCCO2 > 78376872ff90363a $$$$ 160032 ROtclserve11150011262D 0 0.00000 0.000001079597 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 160032 > CSC1=CC=CC(=C1)NC(=O)NCCCl > 00107553c03e2d18 $$$$ 160033 ROtclserve11150011262D 0 0.00000 0.000001079622 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 160033 > CSC1=CC(=CC=C1)NC2=NCCO2 > 19a2c038ec5f44e8 $$$$ 160034 ROtclserve11150011262D 0 0.00000 0.000001079629 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0280 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 160034 > CC1=CC=CC(=C1C)C2=NCCN2 > 7b20028ee7b5de52 $$$$ 160035 ROtclserve11150011262D 0 0.00000 0.000001079631 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 2.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 0.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -0.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 160035 > CSC(=N)NC1=C2CCCCC2=CC=C1 > c964d9b4652e2330 $$$$ 160036 ROtclserve11150011262D 0 0.00000 0.000001079636 39 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 160036 > CCN(CC)CCOC1=C(C)C(=CC=C1)C > 53d16bb5887bc067 $$$$ 160037 ROtclserve11150011262D 0 0.00000 0.000001079647 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 160037 > C[CH](Cl)CNC(=O)NC1=C2CCCCC2=CC=C1 > 685b8d6587b3eb63 $$$$ 160038 ROtclserve11150011262D 0 0.00000 0.000001079663 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 160038 > 51670-78-1 > CC(=O)NC1=C2C=CC=CC2=C(C)C=C1 > ec11aa2fcbb5fecd $$$$ 160039 ROtclserve11150011262D 0 0.00000 0.000001079665 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 160039 > CC[CH](CO)NC(=O)NC1=C2C=CC=CC2=CC=C1 > 9c0b332594ebf097 $$$$ 160040 ROtclserve11150011262D 0 0.00000 0.000001079676 41 43 0 0 0 0 0 0 0 0 1 V2000 5.5161 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 160040 > CCCC(=O)NC1=CC2=C3N(CCCC3=C1)CCC2 > c8214cca20ee3642 $$$$ 160041 ROtclserve11150011262D 0 0.00000 0.000001079701 29 31 0 0 0 0 0 0 0 0 1 V2000 3.7841 2.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -2.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 4 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 160041 > N#CC1=CC2=C3N(CCCC3=C1)CCC2 > 590871a5154b3224 $$$$ 160043 ROtclserve11150011262D 0 0.00000 0.000001079703 60 65 0 0 0 0 0 0 0 0 1 V2000 3.7841 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -4.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -4.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 3.2847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 4.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1662 4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -2.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -3.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -4.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -4.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -5.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -5.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -2.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -4.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -4.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -5.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -5.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 0.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 0.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2572 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6590 1.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6590 2.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2572 3.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 4.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 5.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 5.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 4.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3828 4.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 1 31 1 0 0 0 0 5 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 160043 > S=C(NC1=CC2=C3N(CCCC3=C1)CCC2)NC4=CC5=C6N(CCCC6=C4)CCC5 > a9ede451abfe77cf $$$$ 160044 ROtclserve11150011262D 0 0.00000 0.000001079708 31 33 0 0 0 0 0 0 0 0 1 V2000 2.0520 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -1.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -2.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 -2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 11 12 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 160044 > CC1=C2CCCN3CCCC(=C23)C=C1 > 2ee37a483a251c65 $$$$ 160045 ROtclserve11150011262D 0 0.00000 0.000001079709 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -1.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -1.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 -0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 2.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 0.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.1278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 -0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 0.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 -1.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 -1.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8446 -2.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6672 -1.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6672 -0.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8446 -0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 160045 > O=C(CCN1CC1)OC2CCCCCC2 > 90f68a266bfa4f8b $$$$ 160046 ROtclserve11150011262D 0 0.00000 0.00000118386 999-99-9 50 50 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 10 13 1 0 0 0 0 23 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 160046 > 999-99-9 > CC(CC(O)=O)=CC1=CC=CC=C1.CC(CC2=CC=CC=C2)=CC(O)=O > 15fa0a6675be016c $$$$ 160047 ROtclserve11150011262D 0 0.00000 0.000001079728 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 160047 > 34844-19-4 > OC(CC(=O)C1=CC=CS1)(C(F)(F)F)C(F)(F)F > 02646f62d0aa7db1 $$$$ 160048 ROtclserve11150011262D 0 0.00000 0.000001079745 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 160048 > 34844-34-3 > OC(CC(=O)C1=CC=CS1)(C(F)(F)Cl)C(F)(F)Cl > ebcc7a3f1cb7cdd8 $$$$ 160049 ROtclserve11150011262D 0 0.00000 0.000001079770 30 31 0 0 0 0 0 0 0 0 1 V2000 2.3090 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -3.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -3.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -3.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -2.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 0.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 1.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 2.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 2.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 160049 > O=C(CCN1CC1)OC2CCCC2 > e0fa808a685835dd $$$$ 160050 ROtclserve11150011262D 0 0.00000 0.000001079774 32 32 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7690 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 -0.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 160050 > CC(C)(C)COC(=O)CCN1CC1 > d6e65be2da2c7872 $$$$ 160051 ROtclserve11150011262D 0 0.00000 0.000001079780 42 43 0 0 0 0 0 0 0 0 1 V2000 5.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -1.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > 160051 > C[CH]1C[CH](CC(C)(C)C1)OC(=O)CCN2CC2 > 1a919f37827f9709 $$$$ 160052 ROtclserve11150011262D 0 0.00000 0.000001079796 64 67 0 0 0 0 0 0 0 0 1 V2000 6.4745 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -1.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3768 -0.6569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2429 -1.1569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1089 -0.6569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1089 0.3431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1089 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 0.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3658 1.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3443 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6549 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0121 1.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 -0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 -0.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 -2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -2.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -1.1276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5400 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 0.4023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 0.8923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 1.1027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 0.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 1.1143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 -1.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -0.1686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 0.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 -0.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -1.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 -1.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7289 1.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 1.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6676 0.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2443 2.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8475 3.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 2.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 -0.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8041 -1.5285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5925 -1.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6414 1.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 1.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 0.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 0.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -3.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 -3.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 -2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 -2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 -3.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 -0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -0.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -1.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 160052 > CC(=O)O[CH]1CC[CH]2[CH]3CCC4=CC(=O)[CH](C[C]4(C)[CH]3CC[C]12C)C(O)(C(F)(F)F)C(F)(F)F > 5267bfe0a7921ac3 $$$$ 160053 ROtclserve11150011262D 0 0.00000 0.000001079797 73 76 0 0 0 0 0 0 0 0 1 V2000 6.4745 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -2.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3768 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2429 -2.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1089 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1089 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1089 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9656 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6549 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3443 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2763 3.7056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 2.9613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2977 3.4994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.5560 1.1832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6054 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2948 0.5434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3497 2.1617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7044 2.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6979 1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -2.0781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5400 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -0.5482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.0582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 0.1522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -0.7195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 0.1638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 -2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 -2.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7289 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9581 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6676 -0.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2903 2.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8041 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5925 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6414 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -4.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 -4.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 -4.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -2.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 4 28 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 39 40 1 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 34 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 12 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 43 73 1 0 0 0 0 M END > 160053 > C[C]12CC[CH]3[CH](CCC4=CC(=O)[CH](C[C]34C)C(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 0848febbf4c332f6 $$$$ 160054 ROtclserve11150011262D 0 0.00000 0.000001079803 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 160054 > ON=C(CC(O)(C(F)(F)F)C(F)(F)F)C1=CC=CS1 > bd1023b74d1d3d8a $$$$ 160055 ROtclserve11150011262D 0 0.00000 0.000001079815 29 30 0 0 0 0 0 0 0 0 1 V2000 4.2321 0.9647 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0987 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0987 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.4647 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.6334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.7673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 160055 > FC(F)(F)C(Cl)(CC1=NC2=C(C=CC=C2)C=C1)C(F)(F)F > f8fd98fbdfee6127 $$$$ 160056 ROtclserve11150011262D 0 0.00000 0.000001079824 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 4.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 4.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 3.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 160056 > BrCCCNC(=O)NC1=C2CCCCC2=CC=C1 > 752f8561b8d9f7e4 $$$$ 160057 ROtclserve11150011262D 0 0.00000 0.000001079849 35 37 0 0 0 0 0 0 0 0 1 V2000 7.2641 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 2.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -0.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 0.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 160057 > C1CCC2=C(C1)C=CC=C2NC3=NCCCO3 > 8a45fb6894302d26 $$$$ 160058 ROtclserve11150011262D 0 0.00000 0.000001079852 40 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 160058 > CC[CH](CCl)NC(=O)NC1=C2CCCCC2=CC=C1 > 7271d65b777581b8 $$$$ 160059 ROtclserve11150011262D 0 0.00000 0.000001079868 38 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.5025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 -2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -0.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 -0.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -1.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -0.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -2.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 -0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 2.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 2.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 0.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 2.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3864 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9061 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9061 0.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 0.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3864 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 -0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 160059 > CC[CH]1COC(=N1)NC2=C3CCCCC3=CC=C2 > 948a059f5a039144 $$$$ 160060 ROtclserve11150011262D 0 0.00000 0.000001079880 34 36 0 0 0 0 0 0 0 0 2 V2000 4.6501 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.7846 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5161 3.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.2846 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1870 1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 2 2 1 18 -1 M END > 160060 > [O-][N+](=O)C=CC1=CC2=C3N(CCCC3=C1)CCC2 > 52e4cd79294afa1f $$$$ 160061 ROtclserve11150011262D 0 0.00000 0.000001079882 34 36 0 0 0 0 0 0 0 0 2 V2000 4.6501 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.7846 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5161 3.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.2846 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1870 1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 2 2 1 18 -1 M END > 160061 > [O-][N+](=O)C=CC1=CC2=C3N(CCCC3=C1)CCC2 > 52e4cd79294afa1f $$$$ 160062 ROtclserve11150011262D 0 0.00000 0.000001079884 42 44 0 0 0 0 0 0 0 0 1 V2000 3.7841 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 3.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 4.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 4.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 4.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 3.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 3 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 160062 > CCOC(=O)C(=CC1=CC2=C3N(CCCC3=C1)CCC2)C#N > 194b8c71bc7be0fc $$$$ 160063 ROtclserve11150011262D 0 0.00000 0.000001079890 53 55 0 0 0 0 0 0 0 0 1 V2000 5.5161 -0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -3.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -3.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -4.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -3.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -5.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -5.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -5.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -3.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -5.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -5.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -5.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 4.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 3.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 3.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 5.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 5.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6282 5.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 160063 > CCCCCCCC(=O)NC1=CC2=C3N(CCCC3=C1)CCC2 > 1d4b028d7c9759ea $$$$ 160064 ROtclserve11150011262D 0 0.00000 0.000001079895 34 36 0 0 0 0 0 0 0 0 1 V2000 4.6501 3.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 3 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 160064 > 58293-56-4 > N#CC(=CC1=CC2=C3N(CCCC3=C1)CCC2)C#N > 2858e37e32204e14 $$$$ 160065 ROtclserve11150011262D 0 0.00000 0.000001079899 32 34 0 0 0 0 0 0 0 0 1 V2000 8.1301 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 1.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 -0.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -1.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 0.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 2.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 2.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 2.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 2.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 160065 > CC(=O)NC1=CC2=C3N(CCCC3=C1)CC2 > 08cac22873035565 $$$$ 160066 ROtclserve11150011262D 0 0.00000 0.000001079901 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 160066 > 23417-39-2 > CC1=C(C)C=C(NC(=O)NCCBr)C=C1 > c21a628c2eb6ec7e $$$$ 160067 ROtclserve11150011262D 0 0.00000 0.000001079923 22 23 0 0 0 0 0 0 0 0 1 V2000 7.2619 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 160067 > 2510-00-1 > N#CC(C#N)=C1CC2=CC=CC=C2C1 > a2b10120f02da640 $$$$ 160069 ROtclserve11150011262D 0 0.00000 0.000001079924 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9127 3.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 4.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 4.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 160069 > O=C(CCN1CC1)OCC=CC2=CC=CC=C2 > 0efe95a20b7d1f0e $$$$ 160070 ROtclserve11150011262D 0 0.00000 0.000001079929 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 4.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 3.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 3.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 4.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 160070 > C[CH]1CCCC[CH]1OC(=O)CCN2CC2 > 21f74da2cd8b557d $$$$ 160071 ROtclserve11150011262D 0 0.00000 0.000001079939 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 160071 > 13633-87-9 > ClC1=CC=C(OC(=O)C=C)C=C1 > 2e156dc9e52490e7 $$$$ 160072 ROtclserve11150011262D 0 0.00000 0.000001079941 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 160072 > C[CH](CCl)NC(=O)NC1=C2CCCCC2=CC=C1 > 521e60207b183b20 $$$$ 160073 ROtclserve11150011262D 0 0.00000 0.000001079958 35 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.5025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6637 -0.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -0.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1093 1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1093 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -2.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -2.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -0.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 -0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 2.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 2.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 0.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5968 2.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3183 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3183 0.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 0.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5968 -0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -2.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 160073 > C[CH]1COC(=N1)NC2=C3CCCCC3=CC=C2 > 467afdfa4796dc09 $$$$ 160074 ROtclserve11150011262D 0 0.00000 0.000001079968 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 160074 > FC(F)(F)C1=C(NC(=O)NCCBr)C=CC=C1 > 5a8d12ed437bb931 $$$$ 160075 ROtclserve11150011262D 0 0.00000 0.000001079985 30 30 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 160075 > COC(=O)C1=C(NC(=O)NCCBr)C=CC=C1 > 6f099063619d8d11 $$$$ 160076 ROtclserve11150011262D 0 0.00000 0.000001080006 31 32 0 0 0 0 0 0 0 0 1 V2000 3.3660 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.1830 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -1.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 0.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 3.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 2.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 2.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 3.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 160076 > BrCCNC(=O)N[CH]1C[CH]1C2=CC=CC=C2 > 3baf690a6c3cb254 $$$$ 160077 ROtclserve11150011262D 0 0.00000 0.000001080015 22 22 0 0 0 0 0 0 0 0 1 V2000 4.8198 -0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.6639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 3.4239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 2.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 160077 > 75122-40-6 > CC1=NN=C(NC(=O)NCCCl)S1 > 41e71003cd25e570 $$$$ 160078 ROtclserve11150011262D 0 0.00000 0.000001080040 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 160078 > BrCCNC(=O)COC1=CC=CC=C1 > ff25449b17e25aff $$$$ 160079 ROtclserve11150011262D 0 0.00000 0.000001080054 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 160079 > BrCCNC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2 > 99fc4f323e31288c $$$$ 160080 ROtclserve11150011262D 0 0.00000 0.000001080075 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.7651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.7161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 0.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 2.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 1.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 1.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 2.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 3.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 160080 > CC1=NN=C(NC2=NCCO2)S1 > dc02827ec2caf017 $$$$ 160081 ROtclserve11150011262D 0 0.00000 0.000001080078 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 1 5 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 160081 > ClCCNC(=O)NN1CCCCC1 > cad67ccad4c6d661 $$$$ 160082 ROtclserve11150011262D 0 0.00000 0.000001080103 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 160082 > C1CCN(CC1)NC2=NCCO2 > 34707368f3ec5382 $$$$ 160083 ROtclserve11150011262D 0 0.00000 0.000001080117 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 4.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 2.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 3.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 160083 > CC(=O)NC1=CC=C(NC2=NCCO2)C=C1 > 992c637004972dbb $$$$ 160084 ROtclserve11150011262D 0 0.00000 0.000001080119 38 38 0 0 0 0 0 0 0 0 1 V2000 7.0981 1.5179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -3.6159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.9821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 2.0179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -0.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -1.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 6 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 18 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 160084 > CC1=CC(=CC(=N1)CC(Cl)(C(F)(F)F)C(F)(F)F)CC(Cl)(C(F)(F)F)C(F)(F)F > b00795441f9d2f45 $$$$ 160085 ROtclserve11150011262D 0 0.00000 0.000001080127 28 28 0 0 0 0 0 0 0 0 2 V2000 4.4641 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 160085 > [O-][N+](=O)C1=CC=CC(=C1)C(=O)CC(Cl)(C(F)(F)F)C(F)(F)F > 16e8af982138b2be $$$$ 160086 ROtclserve11150011262D 0 0.00000 0.000001080144 53 54 0 0 0 0 0 0 0 0 1 V2000 8.0567 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 2.1516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 0.7428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 2.4936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6767 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.8161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5936 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5936 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 12 21 1 0 0 0 0 22 23 1 0 0 0 0 21 23 2 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 1 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 160086 > CC1=CC(=NN2CCCCCC2)[CH](C(C)(C)C1)C(O)(C(F)(F)F)C(F)(F)F > 1f0a42e10a2d64f2 $$$$ 160087 ROtclserve11150011262D 0 0.00000 0.000001080148 48 49 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 1.3473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 0.1888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 2.1133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7287 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7287 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 2 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 1 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 160087 > CC1=CC(=NN2CCOCC2)[CH](C(C)(C)C1)C(O)(C(F)(F)F)C(F)(F)F > b7b3b72851a9d901 $$$$ 160088 ROtclserve11150011262D 0 0.00000 0.000001080149 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3464 0.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5321 1.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.2796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 -3.2995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -0.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 0.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 3.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 3.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 3.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -1.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -1.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -1.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -3.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 160088 > 58490-96-3 > ClCCNC(=O)N[CH]1CCCC2=C1C=CC=C2 > 4a59dd79d955407f $$$$ 160089 ROtclserve11150011262D 0 0.00000 0.000001080174 26 28 0 0 0 0 0 0 0 0 1 V2000 5.5321 1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 160089 > 40054-08-8 > C1CN=C(O1)C2=CC=CC3=C2C=CC=C3 > b95c1086c6b462cb $$$$ 160090 ROtclserve11150011262D 0 0.00000 0.000001080176 32 34 0 0 0 0 0 0 0 0 1 V2000 3.2321 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 3.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 3.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 3 18 2 0 0 0 0 18 19 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 160090 > C1CN=C(O1)C2=CC=C(C=C2)N=NC3=CC=CC=C3 > b12c5aa93b47a6b4 $$$$ 160091 ROtclserve11150011262D 0 0.00000 0.000001080178 30 31 0 0 0 0 0 0 0 0 1 V2000 7.9939 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.6038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -1.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4113 -1.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 -1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5765 -0.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8863 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 160091 > COC1=CC=C2N=C(NC(=O)NCCCl)SC2=C1 > fee3ef7cd9aca9d2 $$$$ 160092 ROtclserve11150011262D 0 0.00000 0.000001080203 28 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.5291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4885 -0.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6964 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8303 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 1.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9485 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2860 -1.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 -2.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1948 -2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 160092 > COC1=CC2=C(C=C1)N=C(NC3=NCCO3)S2 > 82000cf00f3b4f91 $$$$ 160093 ROtclserve11150011262D 0 0.00000 0.000001080209 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 1.3473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 0.1888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 2.1133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 1 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 160093 > CC1=CC(=O)[CH](C(C)(C)C1)C(O)(C(F)(F)Cl)C(F)(F)Cl > 6fd2aa76d3f60ef9 $$$$ 160094 ROtclserve11150011262D 0 0.00000 0.000001080212 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 160094 > 35443-84-6 > FC(F)(F)C(=CC(=O)C1=CC=CC=C1)C(F)(F)F > 51e93f28dfbd1029 $$$$ 160095 ROtclserve11150011262D 0 0.00000 0.000001080219 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.7514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 160095 > 35554-26-8 > FC(F)(F)C(=CC(=O)C1=CC=CS1)C(F)(F)F > f2eb10984db5e5d4 $$$$ 160096 ROtclserve11150011262D 0 0.00000 0.000001080236 46 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4337 1.3473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4489 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6226 0.1888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7909 2.1133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8441 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 14 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 28 31 2 0 0 0 0 30 32 2 0 0 0 0 13 33 1 0 0 0 0 23 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 M END > 160096 > CN(C)N.CC1=CC(=O)[CH](C(C)(C)C1)C(O)(C(F)(F)Cl)C(F)(F)Cl > 2b21744c66fe4550 $$$$ 160097 ROtclserve11150011262D 0 0.00000 0.000001080237 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 160097 > 90348-64-4 > ClCCC(=O)OC1=CC=C(Cl)C=C1 > 3e4ff2aa56bae542 $$$$ 160098 ROtclserve11150011262D 0 0.00000 0.000001080249 42 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 160098 > CCN(CC)CCOC1=CC(=CC2=CC=CC=C12)C > cae6dd66f5da9e0d $$$$ 160099 ROtclserve11150011262D 0 0.00000 0.000001080256 18 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > 160099 > CON(C)CCO > 8e8f4252c3372528 $$$$ 160100 ROtclserve11150011262D 0 0.00000 0.000001080270 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 3.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 4.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 4.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 3.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 160100 > O=C(CCN1CC1)NC2=CC=CC=C2 > 076c60e440a867f6 $$$$ 160101 ROtclserve11150011262D 0 0.00000 0.000001080294 17 16 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 160101 > CON(C)CCCl > b6302fb3e4464dd9 $$$$ 160102 ROtclserve11150011262D 0 0.00000 0.000001080307 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 160102 > OC(CC(=O)C1=CC=CN=C1)(C(F)(F)F)C(F)(F)F > 3f931a6a409be39d $$$$ 160103 ROtclserve11150011262D 0 0.00000 0.000001080328 34 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 4.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 2.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 4.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 5.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 3.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 4.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 160103 > C1CN=C(NC2=CC=C(C=C2)N=NC3=CC=CC=C3)O1 > 9ffd127e1815f1e4 $$$$ 160104 ROtclserve11150011262D 0 0.00000 0.000001080330 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 4.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 2.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 3.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 160104 > CN(C(C)=O)C1=CC=C(NC2=NCCO2)C=C1 > ab101c8203faa0c1 $$$$ 160105 ROtclserve11150011262D 0 0.00000 0.000001080332 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 160105 > COC1=CC(=C(NC(=O)NCCCl)C=C1Cl)OC > 839389fe29b08b0c $$$$ 160106 ROtclserve11150011262D 0 0.00000 0.000001080352 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 160106 > COC1=CC(=C(OC)C=C1)NC(=O)NCCCl > 73a90d8e9a70964a $$$$ 160107 ROtclserve11150011262D 0 0.00000 0.000001080377 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 160107 > CN(C)C1=CC=C(NC(=O)NCCCl)C=C1 > 1f86c923485d4949 $$$$ 160108 ROtclserve11150011262D 0 0.00000 0.000001080385 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.8933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 160108 > CN(C)C1=CC=C(NC2=NCCO2)C=C1 > 0d02dc4344686988 $$$$ 160109 ROtclserve11150011262D 0 0.00000 0.000001080389 22 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 160109 > CC(C)=NOC(=O)NCCCl > afcc29ef11540dd0 $$$$ 160110 ROtclserve11150011262D 0 0.00000 0.000001080408 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 160110 > CSC1=C(NC(=O)NCCCl)C=CC=C1 > 10876dcfbefc2ec2 $$$$ 160111 ROtclserve11150011262D 0 0.00000 0.000001080430 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 160111 > CN(C)C1=CC=CC(=C1)NC(=O)NCCCl > 41bf5bb012efa599 $$$$ 160112 ROtclserve11150011262D 0 0.00000 0.000001080448 33 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 160112 > CC1=CC=CC(=C1C)CNC(=O)NCCCl > 8b39808c1477bfa8 $$$$ 160113 ROtclserve11150011262D 0 0.00000 0.000001080473 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 4.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 4.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 3.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 160113 > ClCCNC(=O)NCC1=C2CCCCC2=CC=C1 > cde4de67a914fba7 $$$$ 160114 ROtclserve11150011262D 0 0.00000 0.000001080483 45 46 0 0 0 0 0 0 0 0 1 V2000 7.9054 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 -0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -0.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -0.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -3.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.3316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.6091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 3.6162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 2.7262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 3.0285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 0.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0609 1.6700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 0.6918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1098 1.9790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9128 -1.1546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2437 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 -1.0806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2218 -0.2035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 1.6813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5404 -0.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3200 -0.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 1.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -3.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -4.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 -3.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 -1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5408 2.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 2.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 25 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 160114 > OC(CC1=NN(C(=C1)CC(O)(C(F)(F)F)C(F)(F)F)C2=CC=CC=C2)(C(F)(F)F)C(F)(F)F > 59f52919bc6ef9f4 $$$$ 160115 ROtclserve11150011262D 0 0.00000 0.000001080489 29 29 0 0 0 0 0 0 0 0 1 V2000 5.9641 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 3 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 160115 > CC1=CC(=C(C#N)C(=N1)O)CC(O)(C(F)(F)F)C(F)(F)F > 4768341f706d79c7 $$$$ 160116 ROtclserve11150011262D 0 0.00000 0.000001080496 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 160116 > COC1=CC=C(NC(=O)CCN2CC2)C=C1 > b96fbc1603fceb51 $$$$ 160117 ROtclserve11150011262D 0 0.00000 0.000001080520 40 40 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5560 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -1.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -2.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 -2.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -2.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4860 -1.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -1.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4860 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 9 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > 160117 > CCN(CC)C[CH](C)OC(=O)CCN1CC1 > 6cfaa3d39ca6a580 $$$$ 160118 ROtclserve11150011262D 0 0.00000 0.000001080527 30 31 0 0 0 0 0 0 0 0 1 V2000 6.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -0.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 2.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -2.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -1.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -2.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 3 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 160118 > C[CH](OC(=O)CCN1CC1)C2CC2 > cb1fffd3f011961a $$$$ 160119 ROtclserve11150011262D 0 0.00000 0.000001080532 52 54 0 0 0 0 0 0 0 0 1 V2000 5.5161 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 10 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 160119 > CCCC(=O)N(C(=O)CCC)C1=CC2=C3N(CCCC3=C1)CCC2 > 528417aaa283eebb $$$$ 160120 ROtclserve11150011262D 0 0.00000 0.000001080534 61 63 0 0 0 0 0 0 0 0 1 V2000 5.5161 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 4.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 5.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -4.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -5.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 -0.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 3.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 2.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 4.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 4.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7248 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5772 6.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 5.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 6.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 0.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -0.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -1.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -1.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -2.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -6.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -6.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -6.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -4.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -4.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -2.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -4.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -4.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -6.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -6.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -6.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 14 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 M END > 160120 > C=CCCCCCCCCCNC1=CC2=C3N(CCCC3=C1)CCC2 > 414bba97874bfa2d $$$$ 160121 ROtclserve11150011262D 0 0.00000 0.000001080540 54 56 0 0 0 0 0 0 0 0 1 V2000 7.2482 5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -4.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -3.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -3.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -3.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 5.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 5.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6282 5.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 3.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 4.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 3.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -0.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -5.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -5.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -5.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -3.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -5.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -5.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -5.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 160121 > CCCCCCCCNC1=CC2=C3N(CCCC3=C1)CCC2 > 9aca38e63cac661b $$$$ 160122 ROtclserve11150011262D 0 0.00000 0.000001080545 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6501 2.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 160122 > NCCC1=CC2=C3N(CCCC3=C1)CCC2 > ed5579c5b4373cbe $$$$ 160123 ROtclserve11150011262D 0 0.00000 0.000001080559 42 44 0 0 0 0 0 0 0 0 1 V2000 5.5161 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 160123 > CCCCNC1=CC2=C3N(CCCC3=C1)CCC2 > 47ecc972b9bfd531 $$$$ 160124 ROtclserve11150011262D 0 0.00000 0.000001080582 33 35 0 0 0 0 0 0 0 0 1 V2000 4.6501 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 2.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 160124 > NCC1=CC2=C3N(CCCC3=C1)CCC2 > 62f1dbb0608e3b56 $$$$ 160125 ROtclserve11150011262D 0 0.00000 0.000001080588 50 51 0 0 0 0 0 0 0 0 1 V2000 11.1603 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6603 4.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 23 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 10 26 1 0 0 0 0 8 27 2 0 0 0 0 9 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 4 30 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 35 36 1 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 160125 > OC(CC1=NC(=CC=C1)C(=O)C(=O)C2=NC(=CC=C2)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 03a40974b0d805a3 $$$$ 160126 ROtclserve11150011262D 0 0.00000 0.000001080591 35 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 160126 > CC(C)(C)C1=CC=C(SC(=O)NCCCl)C=C1 > 54037d7dba79ef82 $$$$ 160127 ROtclserve11150011262D 0 0.00000 0.000001080616 22 24 0 0 0 0 0 0 0 0 1 V2000 5.4751 0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.4558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.9385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.5098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.5098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -0.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 1.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -1.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -1.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 0.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 4 12 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 160127 > 7020-51-1 > O=S1(=O)N2CN3CN(C2)CN1C3 > 7e552abf75fe6df5 $$$$ 160128 ROtclserve11150011262D 0 0.00000 0.00000118467 4513-07-9 28 28 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 M RAD 1 8 2 M END > 160128 > 4513-07-9 > C[S](C)(=O)CC(=O)NC1=CC=CC=C1 > d8139916fe82d75d $$$$ 160129 ROtclserve11150011262D 0 0.00000 0.000001080617 63 66 0 0 0 0 0 0 0 0 1 V2000 7.3931 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.1074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7587 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2498 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 3.7056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 2.9613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 3.4994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8402 1.1832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.8897 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5790 0.5434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6340 2.1617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 2.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -2.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 2.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 28 29 1 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 32 1 0 0 0 0 24 33 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 160129 > C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 40a4ae694d3209a6 $$$$ 160130 ROtclserve11150011262D 0 0.00000 0.000001080628 36 36 0 0 0 0 0 0 0 0 1 V2000 7.0981 1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -3.6159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.9821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 1.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -0.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -1.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 160130 > OC(CC1=NC(=CN=C1)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > e8ddccc2c5fecc77 $$$$ 160131 ROtclserve11150011262D 0 0.00000 0.000001080636 26 26 0 0 0 0 0 0 0 0 1 V2000 5.0981 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 160131 > CC1=CN=CC(=N1)CC(O)(C(F)(F)F)C(F)(F)F > 312c154f864f127e $$$$ 160132 ROtclserve11150011262D 0 0.00000 0.000001080643 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 160132 > CCC1=CC=C(NC2=NCCO2)C=C1 > 90a578f491fb9314 $$$$ 160133 ROtclserve11150011262D 0 0.00000 0.000001080649 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 160133 > CN(C(=O)NCCCl)C1=C2CCCCC2=CC=C1 > 468b8f9b2f588df1 $$$$ 160134 ROtclserve11150011262D 0 0.00000 0.000001080674 31 32 0 0 0 0 0 0 0 0 1 V2000 6.6353 -0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2619 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -0.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -1.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 160134 > ClCCNC(=O)N[CH]1CCC2=C1C=CC=C2 > 540f2d83e9b1d880 $$$$ 160135 ROtclserve11150011262D 0 0.00000 0.000001080699 37 38 0 0 0 0 0 0 0 0 1 V2000 6.3464 -0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.7996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -3.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 -3.7995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -0.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 2.8694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 3.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 3.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 4.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 3.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -2.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -1.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -3.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 160135 > C[CH]1CC[CH](NC(=O)NCCCl)C2=C1C=CC=C2 > 6a481d3fea8f507f $$$$ 160136 ROtclserve11150011262D 0 0.00000 0.000001080724 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 160136 > CSC(=N)NC1=C(C)C(=CC=C1)C > 578a6799e1739cf9 $$$$ 160137 ROtclserve11150011262D 0 0.00000 0.000001080726 33 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 160137 > CC1=CC=CC(=C1CNC(=O)NCCCl)C > 26cb861fdc0e1c54 $$$$ 160138 ROtclserve11150011262D 0 0.00000 0.000001080751 32 34 0 0 0 0 0 0 0 0 1 V2000 4.6501 3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 160138 > O=CNC1=CC2=C3N(CCCC3=C1)CCC2 > c40c7c3fc9bd3ae6 $$$$ 160139 ROtclserve11150011262D 0 0.00000 0.000001080753 38 40 0 0 0 0 0 0 0 0 1 V2000 2.9180 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 2.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 9 11 1 0 0 0 0 11 15 2 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 160139 > CN(C(C)=O)C1=CC2=C3N(CCCC3=C1)CCC2 > 4d5e80364a8ebf87 $$$$ 160140 ROtclserve11150011262D 0 0.00000 0.000001080755 38 41 0 0 0 0 0 0 0 0 1 V2000 2.9021 -3.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.6081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 3.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 2.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 2.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 3.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 160140 > C1CN2CCCC3=C2C(=CC(=C3)NC4=NCCO4)C1 > beca13853fce8411 $$$$ 160141 ROtclserve11150011262D 0 0.00000 0.000001080757 30 30 0 0 0 0 0 0 0 0 1 V2000 5.0981 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > 160141 > CC1=CC(=CC(=N1)C)CC(O)(C(F)(F)Cl)C(F)(F)Cl > 6de92985b102ce4e $$$$ 160142 ROtclserve11150011262D 0 0.00000 0.000001080780 33 33 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 13 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 160142 > CCOC(=O)C1=CC=C(N)C(=C1)C(O)(C(F)(F)F)C(F)(F)F > 2bbe36fb6dc57f07 $$$$ 160143 ROtclserve11150011262D 0 0.00000 0.000001080783 26 26 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 14 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 160143 > 35443-86-8 > [O-][N+](=O)C1=CC=CC(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > 92ed7b0565f03d9c $$$$ 160144 ROtclserve11150011262D 0 0.00000 0.000001080792 36 36 0 0 0 0 0 0 0 0 1 V2000 7.0981 1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -3.6159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.9821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 1.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -0.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -1.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 160144 > OC(CC1=CC(=NC=N1)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 08ccfd5eda2bddcf $$$$ 160145 ROtclserve11150011262D 0 0.00000 0.000001080794 38 40 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.4553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.6428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.2232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 2.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 2.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.1239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -1.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3889 1.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 2.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7565 2.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 0.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -1.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 11 27 1 0 0 0 0 1 28 1 0 0 0 0 12 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 M END > 160145 > CC(=O)N1C2=CC=CC=C2SC3=C1C=CC(=C3)C(O)(C(F)(F)F)C(F)(F)F > cab4ddd1ea24d7bc $$$$ 160146 ROtclserve11150011262D 0 0.00000 0.000001080795 36 37 0 0 0 0 0 0 0 0 1 V2000 4.0081 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 1.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.4565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 4.0442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 3.9397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 3.2352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 2.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 1.7103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.6184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 1.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 0.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 1.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -0.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 0.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 1 15 2 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 160146 > CN1N(C(=O)C=C1CC(O)(C(F)(F)F)C(F)(F)F)C2=CC=CC=C2 > fc949f61459869de $$$$ 160147 ROtclserve11150011262D 0 0.00000 0.000001080798 38 39 0 0 0 0 0 0 0 0 1 V2000 4.2321 0.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.1281 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.7621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.2621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2663 0.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4764 2.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8540 2.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 2.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.5507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 160147 > CN(C)C1=CC=C2N=C(CC(O)(C(F)(F)F)C(F)(F)F)C=CC2=C1 > c75d2b0a500639bc $$$$ 160148 ROtclserve11150011262D 0 0.00000 0.000001080799 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 160148 > CC1=C(NC(=O)NCCCl)C=C(Cl)C=C1 > 2da85d110f5f58d7 $$$$ 160149 ROtclserve11150011262D 0 0.00000 0.000001080813 34 35 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 160149 > ClCCNC(=O)NC1=C(C=CC=C1)C2=CC=CC=C2 > 186408c93bd5e4aa $$$$ 160150 ROtclserve11150011262D 0 0.00000 0.000001080837 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 160150 > CC(C)C1=CC=C(C)C(=C1)NC(=O)NCCCl > cd56b53553f31c01 $$$$ 160151 ROtclserve11150011262D 0 0.00000 0.000001080862 34 36 0 0 0 0 0 0 0 0 1 V2000 5.4631 2.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 1.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.5230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 2.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 2.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 3.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 0.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 0.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 1.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -3.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -2.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 12 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 160151 > CON(C)C(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2 > 32ab07b32c8b0819 $$$$ 160152 ROtclserve11150011262D 0 0.00000 0.000001080874 34 36 0 0 0 0 0 0 0 0 1 V2000 3.8660 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 1.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 1.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 160152 > CN(N=C(C1CC1)C2CC2)C3=CC=CC=C3 > 6f12b906a5db93b2 $$$$ 160153 ROtclserve11150011262D 0 0.00000 0.000001080886 28 29 0 0 0 0 0 0 0 0 1 V2000 2.2588 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.9232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -1.5089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.2842 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -2.2160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2156 0.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7378 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.9405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9836 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 1.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 3.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 0.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 160153 > 35444-15-6 > OC([CH]1[CH]2CC[CH](C2)C1=O)(C(F)(F)F)C(F)(F)F > 7115224f29c4c3c8 $$$$ 160154 ROtclserve11150011262D 0 0.00000 0.000001080889 33 33 0 0 0 0 0 0 0 0 1 V2000 7.6962 2.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 4.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 160154 > NC(=S)NN=CC1=CC=CC(=N1)CC(O)(C(F)(F)F)C(F)(F)F > 33f447bff96b0b02 $$$$ 160155 ROtclserve11150011262D 0 0.00000 0.000001080893 28 28 0 0 0 0 0 0 0 0 1 V2000 5.9641 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 160155 > ON=CC1=CC=CC(=N1)CC(O)(C(F)(F)F)C(F)(F)F > 5621ad8b544a6b2f $$$$ 160156 ROtclserve11150011262D 0 0.00000 0.000001080905 26 26 0 0 0 0 0 0 0 0 1 V2000 5.9641 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 160156 > OC(CC1=NC(=CC=C1)C=O)(C(F)(F)F)C(F)(F)F > bdb5fd13fef19346 $$$$ 160157 ROtclserve11150011262D 0 0.00000 0.000001080917 30 30 0 0 0 0 0 0 0 0 1 V2000 6.8301 1.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 3 0 0 0 0 6 11 1 0 0 0 0 11 12 3 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 160157 > OC(CC1=NC(=CC=C1)C=C(C#N)C#N)(C(F)(F)F)C(F)(F)F > 92c8f7d607821bcc $$$$ 160158 ROtclserve11150011262D 0 0.00000 0.000001080939 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 160158 > ClCCNC(=O)NC1=C(Cl)C=CC=C1Cl > 98543998bd493c24 $$$$ 160159 ROtclserve11150011262D 0 0.00000 0.000001080964 35 35 0 0 0 0 0 0 0 0 1 V2000 6.8301 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 160159 > CN(C)N=CC1=CC=CC(=N1)CC(O)(C(F)(F)F)C(F)(F)F > e49511537f6a4cdd $$$$ 160160 ROtclserve11150011262D 0 0.00000 0.000001080969 40 41 0 0 0 0 0 0 0 0 1 V2000 7.6962 1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 8 14 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 160160 > OC(CC1=NC(=CC=C1)C=NN2CCOCC2)(C(F)(F)F)C(F)(F)F > 87504018beb9753d $$$$ 160161 ROtclserve11150011262D 0 0.00000 0.000001080978 24 26 0 0 0 0 0 0 0 0 1 V2000 3.7498 -2.5344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -1.9963 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9889 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 0.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 2.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 2.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 -0.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -1.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 160161 > FC(F)=C1C2=C(OC1(F)F)C3=C(C=CC=C3)C=C2 > ea32a04dbd46f0ed $$$$ 160162 ROtclserve11150011262D 0 0.00000 0.000001080979 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4921 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 160162 > CC1=C(C(=CC=C1)C)C2=NCCN2 > 94dda8ea8bd43e2c $$$$ 160163 ROtclserve11150011262D 0 0.00000 0.000001080981 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 160163 > 13908-14-0 > C[CH]1CCC[CH](C1)NC(=O)NCCCl > fd33c9d1c1b2f14b $$$$ 160164 ROtclserve11150011262D 0 0.00000 0.000001081005 38 40 0 0 0 0 0 0 0 0 1 V2000 6.3981 -0.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 2.8796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4681 3.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.7874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -0.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 3.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 4.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 3.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 4.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 3.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 2.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 2.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -2.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -1.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -3.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 160164 > ClCCNC(=O)NC1=C2CCC[CH]3CCC(=C23)C=C1 > b34eab2c68a2667a $$$$ 160165 ROtclserve11150011262D 0 0.00000 0.000001081030 35 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > 160165 > CN(C)CCCN[CH](CCC#N)CC#N > f8cc25db677f70f4 $$$$ 160166 ROtclserve11150011262D 0 0.00000 0.000001081042 39 41 0 0 0 0 0 0 0 0 1 V2000 2.9180 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 2.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 1.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 8 10 1 0 0 0 0 10 14 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 160166 > CCN(C)C1=CC2=C3N(CCCC3=C1)CCC2 > b4eec07653ce30bb $$$$ 160167 ROtclserve11150011262D 0 0.00000 0.000001081046 36 37 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9796 -3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4545 -4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6698 -4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 -3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 160167 > COC1=C(O)C=CC(=C1)CNC(=O)CCN2CC2 > f92e67c712cdfb07 $$$$ 160168 ROtclserve11150011262D 0 0.00000 0.000001081071 52 53 0 0 0 0 0 0 0 0 1 V2000 5.8660 3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8660 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3660 -3.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2321 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2321 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 4.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2584 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4486 -0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6760 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4486 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7834 -3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4737 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0200 -4.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8426 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8426 -2.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0200 -1.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 160168 > 740-88-5 > O=C(CCN1CC1)NCCCCCCNC(=O)CCN2CC2 > 379556979eba6dae $$$$ 160169 ROtclserve11150011262D 0 0.00000 0.000001081096 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 160169 > O=C(CCN1CC1)NCCC2=CC=CC=C2 > 20b034a94bb106bd $$$$ 160170 ROtclserve11150011262D 0 0.00000 0.000001081113 25 24 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 160170 > CNC(=O)OCCN(C)OC > e363cc32c6a509da $$$$ 160171 ROtclserve11150011262D 0 0.00000 0.000001081138 36 37 0 0 0 0 0 0 0 0 1 V2000 9.7942 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 160171 > O=C(NC1=C(C=CC=C1)C=CC=C(C#N)C#N)C2=CC=CC=C2 > 8a345c6804e80c35 $$$$ 160172 ROtclserve11150011262D 0 0.00000 0.000001081143 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 4.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 3.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 3.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 4.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 160172 > ClC1=C(Cl)C=C(NC(=O)CCN2CC2)C=C1 > 827f1f8e60b0e991 $$$$ 160173 ROtclserve11150011262D 0 0.00000 0.000001081168 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 160173 > COCCCNC(=O)C1=CCCN(C)C1 > d58cb4ed12017757 $$$$ 160174 ROtclserve11150011262D 0 0.00000 0.000001081184 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7891 2.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.1149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5103 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 1.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 4.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 4.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 3.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 3.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 1.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 2.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 1.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 2 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 160174 > C[CH]1C=C[CH](N1C)C(=O)NC2=CC(=C(Cl)C=C2)Cl > 1495ce8cb3108c8d $$$$ 160175 ROtclserve11150011262D 0 0.00000 0.000001081209 28 29 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 160175 > 33768-43-3 > O=CC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1 > cf14f735fd34a262 $$$$ 160176 ROtclserve11150011262D 0 0.00000 0.000001081212 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.7514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 160176 > 35444-10-1 > FC(F)(Cl)C(=CC(=O)C1=CC=CS1)C(F)(F)Cl > e75c3a9bd92295fd $$$$ 160177 ROtclserve11150011262D 0 0.00000 0.000001081232 30 31 0 0 0 0 0 0 0 0 1 V2000 3.4659 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -2.9232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -2.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.6984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -1.5089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.2842 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 -2.2160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.9405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1907 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5135 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.9746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9449 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8460 0.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 2 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 160177 > ON=C1[CH]2CC[CH](C2)[CH]1C(O)(C(F)(F)F)C(F)(F)F > 94760c34c970254e $$$$ 160178 ROtclserve11150011262D 0 0.00000 0.000001081234 35 37 0 0 0 0 0 0 0 0 1 V2000 2.9180 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 2.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 8 10 1 0 0 0 0 10 14 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 160178 > CN(C=O)C1=CC2=C3N(CCCC3=C1)CCC2 > bd7d800f633a37ad $$$$ 160179 ROtclserve11150011262D 0 0.00000 0.000001081238 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 160179 > 22039-90-3 > ClCCNC(=O)SC1=CC=C(Cl)C=C1 > 697a856f1b2bbae3 $$$$ 160180 ROtclserve11150011262D 0 0.00000 0.000001081263 19 19 0 0 0 0 0 0 0 0 1 V2000 6.2353 3.1739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 160180 > ClCCNC(=O)N1N=NNC1=N > 7f1e3e336e547f7f $$$$ 160181 ROtclserve11150011262D 0 0.00000 0.000001081276 40 42 0 0 0 0 0 0 0 0 1 V2000 4.4487 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 3.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 3.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 2.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 2.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 0.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 1.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 0.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 0.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 3 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 160181 > N#CC(CN(C1=NCCO1)C2=C3CCCCC3=CC=C2)C#N > cd49b5f61c4e9cc4 $$$$ 160182 ROtclserve11150011262D 0 0.00000 0.00000118521 999-99-9 41 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8712 -1.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2532 -1.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7282 0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5622 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5622 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7282 1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6592 0.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4175 -0.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2158 -0.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6592 2.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 2.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2158 2.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4175 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9373 0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3391 0.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4974 -2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1686 -2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9557 -2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6270 -2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3391 1.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9373 2.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 3 0 0 0 0 3 5 3 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 14 17 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 160182 > 999-99-9 > C=O.N#CCC#N.C1CCC2=C(C=CC=C2C1)C3=NCCO3 > f44824a9fcdc4860 $$$$ 160183 ROtclserve11150011262D 0 0.00000 0.00000118522 81265-41-0 28 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 10 15 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M RAD 1 8 2 M END > 160183 > 81265-41-0 > C[S](C)(=O)CC(=O)NC1=CC(=C(Cl)C=C1)Cl > 50e3861e591b56b5 $$$$ 160184 ROtclserve11150011262D 0 0.00000 0.00000118523 999-99-9 28 27 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M RAD 1 4 2 M END > 160184 > 999-99-9 > CNC(=O)C(C(=O)NC)[S](C)(C)=O > 3647060a391470b0 $$$$ 160185 ROtclserve11150011262D 0 0.00000 0.000001081304 32 32 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 10 1 16 -1 M END > 160185 > CON(C)CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O > fc332d380cc14158 $$$$ 160186 ROtclserve11150011262D 0 0.00000 0.000001081311 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 160186 > CON(C)C[CH](O)C1=CC=CC=C1 > 75af656d6ec74ac2 $$$$ 160187 ROtclserve11150011262D 0 0.00000 0.000001081331 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 160187 > CON(C)C[CH](Cl)C1=CC=CC=C1 > b0858d7b4f563e8b $$$$ 160189 ROtclserve11150011262D 0 0.00000 0.000001081347 31 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 160189 > ClCCNC(=O)NC1=C(CC=C)C=CC=C1 > 1abb916f5a46ebed $$$$ 160190 ROtclserve11150011262D 0 0.00000 0.000001081372 35 37 0 0 0 0 0 0 0 0 1 V2000 2.4612 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 0.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 0.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 0.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 2.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 2.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 0.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 0.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 -0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 2 15 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 160190 > CN1CCOC1=NC2=C3CCCCC3=CC=C2 > e5879c02815fd673 $$$$ 160191 ROtclserve11150011262D 0 0.00000 0.000001081374 36 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 160191 > CC(C)[CH](NC(=O)NCCCl)C1=CC=CC=C1 > 7e95a1ae69c1d683 $$$$ 160192 ROtclserve11150011262D 0 0.00000 0.000001081394 34 35 0 0 0 0 0 0 0 0 1 V2000 7.2680 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6260 -0.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.0428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 0.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5994 0.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4599 -1.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2569 -1.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 160192 > ClCCNC(=O)N[CH]1CCC2=C(C1)C=CC=C2 > 80eebeca79c2df45 $$$$ 160193 ROtclserve11150011262D 0 0.00000 0.000001081419 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 160193 > C[CH](NC(=O)NCCCl)C1=C(C)C=CC(=C1)C > 4b52f536fad3920a $$$$ 160194 ROtclserve11150011262D 0 0.00000 0.000001081444 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 160194 > C[CH](NC1=NCCO1)C2=C(C)C=CC(=C2)C > 78fd028df93f836e $$$$ 160195 ROtclserve11150011262D 0 0.00000 0.000001081469 67 70 0 0 0 0 0 0 0 0 1 V2000 9.1089 1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 0.8661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1089 -0.1339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2429 -0.6339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3768 -0.1339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4668 -0.6408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4745 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -1.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -2.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5400 -0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 0.9253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 1.4153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 1.6257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 0.7540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 1.6373 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 -0.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -2.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 -1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 -0.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 0.3661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0551 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6387 0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6387 0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6387 0.3661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 -0.4999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.1387 1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6387 -1.6339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6387 -0.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 -0.6339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.5047 -1.1339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6387 1.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7289 1.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 1.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 -0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 0.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 0.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 -2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -1.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -2.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 -2.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 -2.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 1.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6414 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8041 -1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5925 -0.7479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9204 0.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9487 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 32 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 9 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > 160195 > C[C]12CC[CH]3[CH](CCC4=CC(=O)[CH](C[C]34C)C(O)(C(F)(F)F)C(F)(F)F)[CH]1C[CH](C2=O)C(O)(C(F)(F)F)C(F)(F)F > e733fefb14cf0bd6 $$$$ 160196 ROtclserve11150011262D 0 0.00000 0.000001081470 36 37 0 0 0 0 0 0 0 0 1 V2000 4.0081 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 1.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.4565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 4.0442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 3.9397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 3.2352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 2.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 1.7103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.6184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 1.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 0.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 1.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -0.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 0.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 1 15 2 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 160196 > CN1N(C(=O)C=C1CC(O)(C(F)(F)Cl)C(F)(F)Cl)C2=CC=CC=C2 > 15b1f49d1f43171f $$$$ 160197 ROtclserve11150011262D 0 0.00000 0.000001081473 45 47 0 0 0 0 0 0 0 0 2 V2000 7.0708 -1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0367 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 -2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 -3.4949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 -3.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -2.2701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9686 -2.0807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0027 -1.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2615 -0.8559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2615 -2.7877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2864 1.3688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7956 0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2956 -0.5971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1184 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8596 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0276 0.4029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5498 2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 0.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.0795 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8978 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 -0.1794 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7071 2.5289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6730 2.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 3.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8218 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3801 2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -0.7053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7874 -0.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7097 0.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3304 1.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6475 -0.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4509 -0.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0682 -0.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8676 2.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9367 2.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0092 1.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 0.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 3.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 3.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 2 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 18 31 1 0 0 0 0 1 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 27 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M CHG 4 21 1 24 -1 25 1 29 -1 M END > 160197 > OC([CH]1[CH]2CC[CH](C2)C1=NNC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F > 30fef45dd8dd0add $$$$ 160198 ROtclserve11150011262D 0 0.00000 0.000001081475 30 29 0 0 0 0 0 0 0 0 1 V2000 6.4154 -2.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.4273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.7202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 3.1685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.2707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.9437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -0.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -0.0953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -1.9273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -2.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -1.1952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -3.0613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -0.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 2.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 4 16 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 160198 > 10487-11-3 > OC(CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 96c2568c3964f65f $$$$ 160199 ROtclserve11150011262D 0 0.00000 0.00000118537 999-99-9 29 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M END > 160199 > 999-99-9 > CCOC(=O)CC(C)=O.FC(F)(F)C(=O)C(F)(F)F > d78f1b32ceed86c2 $$$$ 160200 ROtclserve11150011262D 0 0.00000 0.000001081504 28 29 0 0 0 0 0 0 0 0 1 V2000 2.2588 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.9232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -1.5089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.2842 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -2.2160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2156 0.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7378 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.9405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9836 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 1.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 3.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 0.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 160200 > 35444-17-8 > OC([CH]1[CH]2CC[CH](C2)C1=O)(C(F)(F)Cl)C(F)(F)Cl > fe779ccd5aeff1cb $$$$ 160201 ROtclserve11150011262D 0 0.00000 0.000001081510 36 37 0 0 0 0 0 0 0 0 1 V2000 4.4487 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8008 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 160201 > CN(C)S(=O)(=O)C1=CC(=C(C)C=C1)NC2=NCCO2 > e06377fc8e435d52 $$$$ 160202 ROtclserve11150011262D 0 0.00000 0.000001081520 21 20 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 1.1072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 1.6248 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.0999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 0.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 0.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 2.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 2.9308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 2.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 M END > 160202 > CC(Cl)(Cl)CC(O)(C(F)(F)F)C(F)(F)F > 34d6724fe0e26a81 $$$$ 160203 ROtclserve11150011262D 0 0.00000 0.000001081521 19 18 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.4525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.9525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.2205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.9525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 0.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 2.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 0.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 M END > 160203 > CC(=O)CC(Cl)(C(F)(F)F)C(F)(F)F > 10318cafc5225c08 $$$$ 160204 ROtclserve11150011262D 0 0.00000 0.000001081528 29 29 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 2 6 1 12 -1 M END > 160204 > 34844-17-2 > OC(CC(=O)C1=CC=C(C=C1)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F > 2634e95403cdf0b7 $$$$ 160205 ROtclserve11150011262D 0 0.00000 0.000001081537 30 30 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 160205 > CC1=CC=CC(=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 90eebd8b7fbabe7c $$$$ 160206 ROtclserve11150011262D 0 0.00000 0.000001081553 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 18 21 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 160206 > COC1=CC(=CC=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 8923080913256a8b $$$$ 160207 ROtclserve11150011262D 0 0.00000 0.000001081578 31 33 0 0 0 0 0 0 0 0 1 V2000 4.6501 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 160207 > OC(=O)C1=CC2=C3N(CCCC3=C1)CCC2 > 628657d6897c8f12 $$$$ 160208 ROtclserve11150011262D 0 0.00000 0.000001081580 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6501 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 160208 > CN(C)C1=CC2=C3N(CCCC3=C1)CCC2 > a11dbafa3e2d792b $$$$ 160209 ROtclserve11150011262D 0 0.00000 0.000001081582 32 33 0 0 0 0 0 0 0 0 1 V2000 7.2641 1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1835 -2.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 0.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -0.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 -0.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 3.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 2 10 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 160209 > COC1=CC2=C(C=C1)N(CCC2)CCC#N > 56bb383db77609f2 $$$$ 160210 ROtclserve11150011262D 0 0.00000 0.000001081607 27 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 160210 > 35443-93-7 > CC1=CC=CC(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > cfc3bf3ede8fb49a $$$$ 160211 ROtclserve11150011262D 0 0.00000 0.000001081616 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 160211 > COC1=CC(=C(OC)C=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > ad24f05966022d1a $$$$ 160212 ROtclserve11150011262D 0 0.00000 0.000001081618 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 160212 > 35443-95-9 > COC1=CC(=CC=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > ce6dee34e61f3a46 $$$$ 160213 ROtclserve11150011262D 0 0.00000 0.000001081634 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 160213 > OC(CC(=O)C1=CC=C(F)C=C1)(C(F)(F)F)C(F)(F)F > 53a1f3d133b96513 $$$$ 160214 ROtclserve11150011262D 0 0.00000 0.000001081650 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 12 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 160214 > OC(CC(=O)C1=CC=C(Br)C=C1)(C(F)(F)F)C(F)(F)F > cd708d255d5b7bfd $$$$ 160215 ROtclserve11150011262D 0 0.00000 0.000001081666 25 26 0 0 0 0 0 0 0 0 1 V2000 5.3461 -2.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.5430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.4749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 0.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4449 2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 1.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6907 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 0.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -1.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 0.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 3.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 2.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 2.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 0.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 -0.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3460 -0.2295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 160215 > 35444-16-7 > FC(F)(F)C(=C1[CH]2CC[CH](C2)C1=O)C(F)(F)F > e610a13971647420 $$$$ 160216 ROtclserve11150011262D 0 0.00000 0.000001081676 27 27 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 160216 > OC(CC(=O)C1=C(Cl)C=CC=C1)(C(F)(F)F)C(F)(F)F > 73cf495191f15a8c $$$$ 160217 ROtclserve11150011262D 0 0.00000 0.000001081690 26 26 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 7 1 13 -1 M END > 160217 > 35443-90-4 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > 49607d40f4e9f707 $$$$ 160218 ROtclserve11150011262D 0 0.00000 0.000001081696 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 160218 > CC1=CC=C(C=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 16db6345aedd0292 $$$$ 160219 ROtclserve11150011262D 0 0.00000 0.000001081705 27 27 0 0 0 0 0 0 0 0 1 V2000 4.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 1 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END > 160219 > NC1=CC(=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)C(O)=O > db47bc97ac1f2f42 $$$$ 160220 ROtclserve11150011262D 0 0.00000 0.000001081713 24 25 0 0 0 0 0 0 0 0 1 V2000 8.0304 1.6235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.2271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3785 2.0246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 2.3540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 1.0950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 2.2926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 160220 > NC1=CC2=C(C=C1)C(OC2=O)(C(F)(F)F)C(F)(F)F > 18c24fb2d5a68210 $$$$ 160221 ROtclserve11150011262D 0 0.00000 0.000001081719 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 3 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 160221 > 35554-24-6 > COC1=CC(=C(OC)C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > 2126000bd7f24854 $$$$ 160222 ROtclserve11150011262D 0 0.00000 0.000001081724 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 160222 > 35443-97-1 > FC(F)(F)C(=CC(=O)C1=C(Cl)C=CC=C1)C(F)(F)F > 7f7d98074143517e $$$$ 160223 ROtclserve11150011262D 0 0.00000 0.000001081740 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 160223 > 35444-02-1 > FC1=CC=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > 311bf6c7df4ca7fd $$$$ 160224 ROtclserve11150011262D 0 0.00000 0.000001081747 27 27 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 160224 > 34844-15-0 > OC(CC(=O)C1=CC(=CC=C1)Cl)(C(F)(F)F)C(F)(F)F > 1eeece0606a5f026 $$$$ 160225 ROtclserve11150011262D 0 0.00000 0.000001081770 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 160225 > OC(CC(=O)C1=CC=C(Cl)C=C1)(C(F)(F)F)C(F)(F)F > cedf3362409ee2d4 $$$$ 160226 ROtclserve11150011262D 0 0.00000 0.000001081784 36 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 13 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 160226 > CC1=CC(=C(C(=C1)C)C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C > d7f5b93c1d7b07fe $$$$ 160227 ROtclserve11150011262D 0 0.00000 0.000001081793 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 10 13 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 160227 > 35444-01-0 > FC(F)(F)C(=CC(=O)C1=CC=C(Br)C=C1)C(F)(F)F > 4d1d8c54184b9843 $$$$ 160228 ROtclserve11150011262D 0 0.00000 0.000001081802 30 31 0 0 0 0 0 0 0 0 1 V2000 5.5321 1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.9752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -2.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 3.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 3.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 3.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 -2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 10 1 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 160228 > 91641-02-0 > OC(=O)CCN1CCCC2=C1C=CC=C2 > 2763951ceb0ec8a9 $$$$ 160229 ROtclserve11150011262D 0 0.00000 0.000001081819 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 160229 > 35443-92-6 > CC1=CC=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > 80de965294fcdc97 $$$$ 160230 ROtclserve11150011262D 0 0.00000 0.000001081825 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 160230 > 35443-98-2 > FC(F)(F)C(=CC(=O)C1=CC(=CC=C1)Cl)C(F)(F)F > aaebc83edbb621a9 $$$$ 160231 ROtclserve11150011262D 0 0.00000 0.000001081836 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 160231 > 35443-99-3 > FC(F)(F)C(=CC(=O)C1=CC=C(Cl)C=C1)C(F)(F)F > cfd64b202c903fcd $$$$ 160232 ROtclserve11150011262D 0 0.00000 0.000001081851 31 31 0 0 0 0 0 0 0 0 1 V2000 4.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 160232 > COC1=C(C=CC=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 0d0b808291e39c20 $$$$ 160233 ROtclserve11150011262D 0 0.00000 0.000001081863 37 38 0 0 0 0 0 0 0 0 1 V2000 3.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 4.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > 160233 > OC(CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)(C(F)(F)F)C(F)(F)F > 1a1ed9e8c0ee39ae $$$$ 160234 ROtclserve11150011262D 0 0.00000 0.000001081875 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 160234 > 34985-50-7 > COC1=CC=C(OC(=O)CCCl)C=C1 > 63d9defbf990c919 $$$$ 160235 ROtclserve11150011262D 0 0.00000 0.000001081884 39 40 0 0 0 0 0 0 0 0 1 V2000 9.7942 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 160235 > CC1=CC(=C(C=CC=C(C#N)C#N)C=C1)NC(=O)C2=CC=CC=C2 > ada84cb05e214160 $$$$ 160236 ROtclserve11150011262D 0 0.00000 0.000001081889 23 23 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -1.5490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -2.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 -0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 160236 > ClCCOC(=O)CCN1CC1 > 6d599f8adab01b7e $$$$ 160237 ROtclserve11150011262D 0 0.00000 0.000001081897 23 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 160237 > 34840-23-8 > COC(=O)NC(SC)=NC(=O)OC > 809fbeb8f62a2bef $$$$ 160238 ROtclserve11150011262D 0 0.00000 0.000001081905 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 160238 > 38489-80-4 > COC1=CC=CC(=C1)C=NO > 3214f5ebfa6d7339 $$$$ 160239 ROtclserve11150011262D 0 0.00000 0.000001081909 17 16 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 160239 > 39259-32-0 > COC(=O)NC(=N)SC > 32616ed51e9a9797 $$$$ 160240 ROtclserve11150011262D 0 0.00000 0.000001081911 20 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 160240 > 46133-07-7 > ON=CC1=CC(=CC=C1)C=NO > dadc08ea6f045d70 $$$$ 160241 ROtclserve11150011262D 0 0.00000 0.000001081915 30 30 0 0 0 0 0 0 0 0 1 V2000 5.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 160241 > OC(=O)C1=C(C=CC=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > f9b4e91b0457d841 $$$$ 160242 ROtclserve11150011262D 0 0.00000 0.000001081932 32 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 160242 > C1CN=C(NC2=CC=CC=C2C3=CC=CC=C3)O1 > 1123a9ad0e13479f $$$$ 160243 ROtclserve11150011262D 0 0.00000 0.000001081935 33 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 160243 > CCCC1=C(NC(=O)NCCCl)C=CC=C1 > 93cd15bfdbe40a51 $$$$ 160244 ROtclserve11150011262D 0 0.00000 0.000001081960 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 160244 > CCCC1=C(NC2=NCCO2)C=CC=C1 > c99889a0fb895105 $$$$ 160245 ROtclserve11150011262D 0 0.00000 0.000001081974 34 36 0 0 0 0 0 0 0 0 1 V2000 2.5000 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 2 20 1 0 0 0 0 2 4 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 160245 > O=S1(=O)N[CH](CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3 > 51c5df3b1d2845bb $$$$ 160246 ROtclserve11150011262D 0 0.00000 0.000001081988 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 160246 > 65972-74-9 > C[CH]1CCC[CH](C)N1C2=NCCO2 > 607d014b0c9f0a4e $$$$ 160247 ROtclserve11150011262D 0 0.00000 0.000001081992 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5486 0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 -0.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3728 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7740 1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1862 2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7693 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2107 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9808 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7586 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -0.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 -1.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3906 1.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 2.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 -2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3368 -2.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5710 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2149 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 0.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -0.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -1.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 160247 > ClCCNC(=O)NC1C2=C(C=CC=C2)C3=CC=CC=C13 > f087d755567e3a5f $$$$ 160248 ROtclserve11150011262D 0 0.00000 0.000001082017 33 36 0 0 0 0 0 0 0 0 1 V2000 3.7634 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 -2.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 -3.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -3.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.4113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 2.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 3.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 3.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 3.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 -2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -1.9027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -4.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 -4.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 3.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 4.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 4.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 4.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 1.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -0.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -1.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9616 -3.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 1 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 160248 > C1CN=C(NC2=CC3=C(C=C2)C4=CC=CC=C4C3)O1 > 24337db8ef885e6d $$$$ 160249 ROtclserve11150011262D 0 0.00000 0.000001082019 39 41 0 0 0 0 0 0 0 0 1 V2000 5.5321 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 2.7674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 1.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 0.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 2.1334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 15 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 160249 > OC(CC(=O)C1=C2C=CC=CC2=CC3=C1C=CC=C3)(C(F)(F)F)C(F)(F)F > 8d88a554c3ec2373 $$$$ 160250 ROtclserve11150011262D 0 0.00000 0.000001082028 29 29 0 0 0 0 0 0 0 0 2 V2000 4.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 160250 > OC(CC(=O)C1=CC(=CC=C1)[N+]([O-])=O)(C(F)(F)Cl)C(F)(F)Cl > 42565bc8501f81c4 $$$$ 160251 ROtclserve11150011262D 0 0.00000 0.000001082053 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 160251 > 34844-07-0 > C[CH](C(=O)C1=CC=CC=C1)C(O)(C(F)(F)F)C(F)(F)F > e66fd30450763213 $$$$ 160252 ROtclserve11150011262D 0 0.00000 0.000001082056 29 28 0 0 0 0 0 0 0 0 1 V2000 4.7321 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 M END > 160252 > 34844-45-6 > CC(C)(C)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 697cbb9aa0ec2d55 $$$$ 160253 ROtclserve11150011262D 0 0.00000 0.000001082075 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > 160253 > 35443-94-8 > COC1=C(C=CC=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > ddeca231ae51a14d $$$$ 160254 ROtclserve11150011262D 0 0.00000 0.000001082085 29 28 0 0 0 0 0 0 0 0 1 V2000 5.4495 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.0511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 0.5170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -1.3149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -1.9489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -0.5829 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -2.4489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 -2.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 1.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 2.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 3.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 3.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 160254 > CC(C)CC(=O)CC(O)(C(F)(F)F)C(F)(F)F > 5cdf1c573c9ecc1e $$$$ 160255 ROtclserve11150011262D 0 0.00000 0.000001082098 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 160255 > 35444-06-5 > FC(F)(F)C(=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C(F)(F)F > bf95d297e416f4ed $$$$ 160256 ROtclserve11150011262D 0 0.00000 0.000001082105 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 160256 > CON(C)CCOC(=O)C1=CC=C(N)C=C1 > 1a314b906fda3eda $$$$ 160257 ROtclserve11150011262D 0 0.00000 0.000001082130 36 38 0 0 0 0 0 0 0 0 1 V2000 8.1464 -0.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -0.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 1.2796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 3.2995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 0.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 1.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3420 1.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 1.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 3.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 160257 > ClCCNC(=O)NC1=C2C=C3C=CC=CC3=CC2=CC=C1 > 93b5e7619c5f5d30 $$$$ 160258 ROtclserve11150011262D 0 0.00000 0.000001082151 26 25 0 0 0 0 0 0 0 0 1 V2000 5.5981 2.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 160258 > 35443-87-9 > CC(C)(C)C(=O)C=C(C(F)(F)F)C(F)(F)F > 8137609352c30d8b $$$$ 160259 ROtclserve11150011262D 0 0.00000 0.000001082159 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 160259 > 35444-12-3 > CC(C(=O)C1=CC=CC=C1)=C(C(F)(F)F)C(F)(F)F > 6f31bc4eacb25fdc $$$$ 160260 ROtclserve11150011262D 0 0.00000 0.000001082161 48 48 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M CHG 1 6 1 M END > 160260 > OC1=CC=C[N+](=C1)CNC(=O)CCCCCCCCC=C > 1f8c00fecf2c69b4 $$$$ 160261 ROtclserve11150011262D 0 0.00000 0.000001082186 44 46 0 0 0 0 0 0 0 0 1 V2000 8.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -5.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -5.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -4.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 5.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8038 5.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5885 5.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1135 5.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 11 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 160261 > O=C(CCN1CC1)NC2=CC(=CC=C2)NC(=O)CCN3CC3 > b583bbef41febc36 $$$$ 160262 ROtclserve11150011262D 0 0.00000 0.000001082211 33 35 0 0 0 0 0 0 0 0 1 V2000 4.7025 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -0.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -2.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -1.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2073 -1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 0.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6304 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6304 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -1.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 0.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3209 -0.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 -1.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -3.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 1.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 3.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 0.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -2.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -3.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 160262 > COC(=O)NC1=NC2=C(C=CC=C2)C3=C(N1)C=CC=C3 > bd80565217f09126 $$$$ 160263 ROtclserve11150011262D 0 0.00000 0.000001082212 57 60 0 0 0 0 0 0 0 0 1 V2000 9.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -7.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -7.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -5.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -6.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0108 6.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5359 7.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3205 7.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 6.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 18 22 2 0 0 0 0 14 23 1 0 0 0 0 23 24 2 0 0 0 0 11 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 160263 > O=C(CCN1CC1)NC2=CC=C(CC3=CC=C(NC(=O)CCN4CC4)C=C3)C=C2 > fd5cb6e1f861824e $$$$ 160264 ROtclserve11150011262D 0 0.00000 0.000001082237 36 36 0 0 0 0 0 0 0 0 2 V2000 3.1590 0.6677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 -1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 -1.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -1.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 0.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 0.9464 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3313 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -2.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -2.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -1.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -1.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 0.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 2.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 2.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 1.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 2.7298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 2.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 15 1 0 0 0 0 6 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 11 12 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M CHG 1 12 1 M END > 160264 > 32515-30-3 > CC(C)N=C1N(C(C)C)C(=O)N[N+]1(C)C > 8332dbf71357f6e8 $$$$ 160265 ROtclserve11150011262D 0 0.00000 0.000001082244 36 36 0 0 0 0 0 0 0 0 2 V2000 3.4154 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 2.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.6307 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0032 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 -2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 0.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 2.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 2.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 2.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 -2.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 -1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -1.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 15 1 0 0 0 0 5 9 1 0 0 0 0 9 14 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M CHG 1 9 1 M END > 160265 > 32418-52-3 > CC(C)N=C1N(C(C)C)[N+](C)(C)NC1=O > 83f115b267f66ea2 $$$$ 160266 ROtclserve11150011262D 0 0.00000 0.000001082254 30 30 0 0 0 0 0 0 0 0 1 V2000 4.6261 2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 1.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 1.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 3.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 2.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -1.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -2.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -3.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -3.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -2.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 13 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 160266 > CCN(CC)N1C(=O)NN(CC)C1=O > e5ae5ad28542826f $$$$ 160267 ROtclserve11150011262D 0 0.00000 0.000001082279 26 26 0 0 0 0 0 0 0 0 2 V2000 3.9411 2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3126 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 2.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 2.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 1.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 0.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 1.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 1.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 1.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M CHG 1 3 1 M END > 160267 > 32418-49-8 > CC[N+]1(CC)NC(=O)N(C)C1=O > 4cb15b049ddeeada $$$$ 160268 ROtclserve11150011262D 0 0.00000 0.000001082280 37 37 0 0 0 0 0 0 0 0 2 V2000 4.8511 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.1739 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4791 0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 0.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 3.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 2.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 1.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 2.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 0.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -2.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -1.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -2.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -3.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -3.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 2.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 2.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 2.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 1.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 1.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M CHG 1 3 1 M END > 160268 > 32515-28-9 > CCN(CC)N1C(=O)N[N+](CC)(CC)C1=O > ec0a3312d24aff72 $$$$ 160319 ROtclserve11150011262D 0 0.00000 0.000001082283 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.5064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 0.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 160319 > 32188-94-6 > O=C(CSC1=NCCN1)C2=CC=CC=C2 > e1dff02d812edd86 $$$$ 160391 ROtclserve11150011262D 0 0.00000 0.000001082297 34 34 0 0 0 0 0 0 0 0 1 V2000 9.0672 2.4891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4794 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2884 1.0923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 2.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 2.4891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 1.0923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4603 2.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 1.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -0.6678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -2.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0987 -2.3749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -1.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3427 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2937 -1.2858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -0.0257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7967 -1.8678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 -0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 160391 > 36871-69-9 > OC(=O)CNC(=O)[CH]1NC(OC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > aa9fb43dad1bd200 $$$$ 160392 ROtclserve11150011262D 0 0.00000 0.000001082299 41 41 0 0 0 0 0 0 0 0 1 V2000 11.7124 2.4891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1247 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9337 1.0923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.9682 2.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3613 2.4891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 1.0923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1055 2.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -0.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 0.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 0.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3395 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 1.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -0.6678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -2.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7440 -2.3749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -1.6678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9879 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9390 -1.2858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2970 -0.0257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4420 -1.8678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1626 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2895 -0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 0.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -1.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -1.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.9656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6725 -1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 14 20 2 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 160392 > OC(=O)CNC(=O)CNC(=O)[CH]1NC(OC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 640ec0fe42628cb1 $$$$ 160393 ROtclserve11150011262D 0 0.00000 0.000001082301 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 160393 > NC(=O)NOC[CH]1NC(=O)[CH](CONC(N)=O)NC1=O > a16516fa5256a591 $$$$ 160394 ROtclserve11150011262D 0 0.00000 0.000001082321 19 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 160394 > 13401-38-2 > CC1=NC2=NC(=NC(=C2N=C1)O)O > f89dcd67ae1b0c91 $$$$ 160395 ROtclserve11150011262D 0 0.00000 0.00000118612 999-99-9 84 88 0 0 0 0 0 0 0 0 3 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2750 -0.1657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2532 0.0422 0.0000 Ir 0 4 0 0 0 0 0 0 0 0 0 0 11.7750 -1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8683 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2934 -0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2313 0.2501 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.0452 1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4611 -0.9359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6410 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4561 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9678 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6373 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1448 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6059 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8606 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 2.0107 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 10.9090 -2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6410 -2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0493 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6557 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9539 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2494 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9902 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5962 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8483 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5023 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0548 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8674 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1629 -1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3649 2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9708 2.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4776 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1316 -2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9719 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3551 3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1193 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 -0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9213 0.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3720 -1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1780 -1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0727 1.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5093 0.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3746 -1.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8391 0.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3720 -2.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1780 -2.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 2.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 1.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7843 -2.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2489 0.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8891 1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7478 -1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3763 1.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9779 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0705 0.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8899 -1.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -3.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 3.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7215 -0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3690 0.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2277 -2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9831 3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5848 2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0900 -1.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9094 -2.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5383 -1.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5874 3.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5094 -2.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 3 0 0 0 0 4 8 3 0 0 0 0 5 9 3 0 0 0 0 6 10 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 3 0 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 1 0 0 0 0 24 34 2 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 37 2 0 0 0 0 26 38 1 0 0 0 0 27 39 2 0 0 0 0 27 40 1 0 0 0 0 29 41 2 0 0 0 0 31 42 2 0 0 0 0 33 43 2 0 0 0 0 35 44 1 0 0 0 0 36 45 2 0 0 0 0 37 46 1 0 0 0 0 38 47 2 0 0 0 0 39 48 1 0 0 0 0 40 49 2 0 0 0 0 44 50 2 0 0 0 0 46 51 2 0 0 0 0 48 52 2 0 0 0 0 30 41 1 0 0 0 0 32 42 1 0 0 0 0 34 43 1 0 0 0 0 45 50 1 0 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 11 53 1 0 0 0 0 16 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 47 79 1 0 0 0 0 48 80 1 0 0 0 0 49 81 1 0 0 0 0 50 82 1 0 0 0 0 51 83 1 0 0 0 0 52 84 1 0 0 0 0 M CHG 1 28 1 M RAD 1 12 2 M END > 160395 > 999-99-9 > Cl[Ir](C#[O+])(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.N#CC(C#N)=C(C#N)C#N > 5f044fe71d93b698 $$$$ 160396 ROtclserve11150011262D 0 0.00000 0.00000118613 999-99-9 84 88 0 0 0 0 0 0 0 0 3 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2750 -0.1657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2532 0.0422 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 11.7750 -1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8683 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2934 -0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2313 0.2501 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.0452 1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4611 -0.9359 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6410 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4561 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9678 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6373 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1448 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6059 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8606 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 2.0107 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 10.9090 -2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6410 -2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0493 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6557 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9539 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2494 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9902 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5962 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8483 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5023 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0548 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8674 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1629 -1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3649 2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9708 2.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4776 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1316 -2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9719 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3551 3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1193 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 -0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9213 0.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3720 -1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1780 -1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0727 1.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5093 0.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3746 -1.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8391 0.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3720 -2.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1780 -2.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 2.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 1.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7843 -2.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2489 0.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8891 1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7478 -1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3763 1.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9779 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0705 0.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8899 -1.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -3.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 3.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7215 -0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3690 0.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2277 -2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9831 3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5848 2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0900 -1.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9094 -2.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5383 -1.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5874 3.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5094 -2.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 3 0 0 0 0 4 8 3 0 0 0 0 5 9 3 0 0 0 0 6 10 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 3 0 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 1 0 0 0 0 24 34 2 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 37 2 0 0 0 0 26 38 1 0 0 0 0 27 39 2 0 0 0 0 27 40 1 0 0 0 0 29 41 2 0 0 0 0 31 42 2 0 0 0 0 33 43 2 0 0 0 0 35 44 1 0 0 0 0 36 45 2 0 0 0 0 37 46 1 0 0 0 0 38 47 2 0 0 0 0 39 48 1 0 0 0 0 40 49 2 0 0 0 0 44 50 2 0 0 0 0 46 51 2 0 0 0 0 48 52 2 0 0 0 0 30 41 1 0 0 0 0 32 42 1 0 0 0 0 34 43 1 0 0 0 0 45 50 1 0 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 11 53 1 0 0 0 0 16 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 47 79 1 0 0 0 0 48 80 1 0 0 0 0 49 81 1 0 0 0 0 50 82 1 0 0 0 0 51 83 1 0 0 0 0 52 84 1 0 0 0 0 M CHG 1 28 1 M RAD 1 12 2 M END > 160396 > 999-99-9 > Br[Rh](C#[O+])(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.N#CC(C#N)=C(C#N)C#N > 1829857f12373f82 $$$$ 160397 ROtclserve11150011262D 0 0.00000 0.00000118614 999-99-9 80 85 0 0 0 0 0 0 0 0 3 V2000 5.2258 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 -0.0467 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3697 -1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4394 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6104 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7116 -0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 -1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 0.0231 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5517 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8523 -1.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3371 -2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 -2.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 -1.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2427 1.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 2.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1990 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -0.0118 0.0000 Ir 0 3 0 0 0 0 0 0 0 0 0 0 5.9181 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 -1.8941 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.8483 0.9876 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.8134 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 2.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 1.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 1.7426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 2.5636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 -3.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -2.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -2.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -0.5725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -1.7233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -1.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 0.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 0.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 0.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 1.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 3.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 3.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 1.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8837 -2.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9967 -0.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6536 0.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 -2.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 0.6057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2324 -1.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 -3.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6376 -3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4719 -1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6865 -0.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 1.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 3.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3048 2.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8054 1.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7214 -0.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 27 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 27 38 2 0 0 0 0 7 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 3 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 3 0 0 0 0 42 45 1 0 0 0 0 45 46 3 0 0 0 0 42 47 1 0 0 0 0 47 48 3 0 0 0 0 5 6 1 0 0 0 0 13 14 2 0 0 0 0 18 19 1 0 0 0 0 24 25 2 0 0 0 0 32 33 2 0 0 0 0 37 38 1 0 0 0 0 26 39 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 3 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 M CHG 3 39 1 41 1 42 -1 M RAD 1 42 2 M END > 160397 > 999-99-9 > N#C[C-](C#N)(C#N)[Ir+](C#[O+])(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > 29231e4dfb387896 $$$$ 160398 ROtclserve11150011262D 0 0.00000 0.00000118615 999-99-9 52 52 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 0.6529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 -0.3471 0.0000 Pd 0 4 0 0 0 0 0 0 0 0 0 0 9.3519 -0.0424 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4546 -0.0381 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4057 -1.3471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1619 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0445 0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9355 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7636 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3519 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0748 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7149 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5095 1.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7167 0.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 1.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 0.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3964 -1.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3964 -0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 1.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1453 1.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 -0.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 -1.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7068 -2.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1009 -2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8893 -1.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8216 -0.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6407 -0.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3279 0.7017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1750 1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1306 2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2549 2.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 -0.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 2.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 1.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M CHG 3 9 1 10 1 11 1 M RAD 2 1 2 9 2 M END > 160398 > 999-99-9 > CC[N+]1(CC)CCN2CC[N+](CC)(CC)[Pd+]12Cl.F[P](F)(F)(F)(F)F > 30ded7dc3e8cdca9 $$$$ 160399 ROtclserve11150011262D 0 0.00000 0.000001082322 19 20 0 0 0 0 0 0 0 0 1 V2000 3.5388 1.0245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.0245 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -1.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -1.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -1.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -0.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 0.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 160399 > Br[Pd]12NCCN1CCN2 > 7e527f6bff485574 $$$$ 160400 ROtclserve11150011262D 0 0.00000 0.00000118617 29012-90-6 77 83 0 0 0 0 0 0 0 0 2 V2000 4.9927 -0.7023 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 0.1067 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 -0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 1.1043 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 -0.4811 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.4940 0.5134 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 4.1267 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 -0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 -1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 -1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 -3.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -3.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3478 -1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 2.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 1.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1580 1.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0075 -1.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3211 1.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 -1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 2.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8271 2.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 3.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 3.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -1.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 1.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3957 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 0.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 0.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 -2.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3957 -3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 -1.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 0.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 -2.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 1.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 2.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8818 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 1.0498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 2.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -4.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5775 -1.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 2.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 4.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 1.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4336 2.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 4.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 4.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -0.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 3.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 17 31 1 0 0 0 0 18 32 3 0 0 0 0 19 33 3 0 0 0 0 20 34 2 0 0 0 0 22 35 2 0 0 0 0 24 36 2 0 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 28 39 1 0 0 0 0 29 40 2 0 0 0 0 30 41 1 0 0 0 0 31 42 2 0 0 0 0 37 43 2 0 0 0 0 39 44 2 0 0 0 0 41 45 2 0 0 0 0 7 8 3 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 25 36 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 42 45 1 0 0 0 0 1 46 1 0 0 0 0 6 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 M RAD 2 7 2 8 2 M END > 160400 > 29012-90-6 > N#C[C]1#[C](C#N)[Pt]1([AsH](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)[AsH](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7 > bc7af5eeb7fb7b01 $$$$ 160401 ROtclserve11150011262D 0 0.00000 0.000001082325 45 46 0 0 0 0 0 0 0 0 2 V2000 4.6736 0.6529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.0381 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1348 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.3471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 -0.0424 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3125 0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -0.3471 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -0.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 -1.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -2.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 -2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -1.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -1.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 1.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 0.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 2.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 1.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 0.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0896 -0.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9087 -0.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 0.7017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 1.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 2.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 1.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 1.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -0.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 8 17 1 0 0 0 0 5 17 1 0 0 0 0 2 15 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 M CHG 2 2 1 8 1 M END > 160401 > CC[N+]1(CC)CCN2CC[N+](CC)(CC)[Pt]12Cl > 856c49f29adb09ad $$$$ 160434 ROtclserve11150011262D 0 0.00000 0.000001082334 21 22 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 160434 > CC1=NC2=C(N=C1C)C(=N)NN2 > 83ed0a203d2d8a7d $$$$ 160435 ROtclserve11150011262D 0 0.00000 0.000001082335 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 160435 > COC1=CC=C(C=C1)C2=CN=C(C(N)=O)C(=N2)O > 6a949a3d3da271d9 $$$$ 160436 ROtclserve11150011262D 0 0.00000 0.000001082339 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6661 0.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7145 -0.1662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9118 0.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1028 -0.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4124 -1.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4065 -1.1113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9943 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5875 -2.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2783 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2938 0.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 2.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9178 2.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1261 -0.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1523 -0.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4139 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6927 -0.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1253 -1.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5083 -2.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4250 -1.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9520 -3.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 -0.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 160436 > 37697-53-3 > OC[CH]1O[CH]2[CH](OC3=NC(=N)C(=CN23)F)[CH]1O.OC=O > 6e6ac822639e2ec4 $$$$ 160437 ROtclserve11150011262D 0 0.00000 0.000001082340 40 41 0 0 0 0 0 0 0 0 1 V2000 8.9387 -2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.7624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -0.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6225 -2.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 -2.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2549 -1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -1.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8598 -2.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 1.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 3 16 1 0 0 0 0 16 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 160437 > 50708-24-2 > CCCCN1C(=CC2=C(COC(=O)[CH]2CC)C1=O)C > 1931ff49e95102fe $$$$ 160438 ROtclserve11150011262D 0 0.00000 0.000001082365 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -1.1188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -1.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 0.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4003 0.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1701 1.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3909 1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 1.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 0.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5305 0.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6589 1.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 1.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 -0.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -0.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 3 17 1 0 0 0 0 17 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 160438 > 50708-25-3 > CCCCN1C(=CC2=C(COC(=O)[C]2(O)CC)C1=O)C > 189a36df83ecd01c $$$$ 160439 ROtclserve11150011262D 0 0.00000 0.000001082390 75 76 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 2 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 4 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 160439 > CCN(C(=O)CCl)C(C)(C)[CH](SSS[CH](C1=CC=C(Cl)C=C1)C(C)(C)N(CC)C(=O)CCl)C2=CC=C(Cl)C=C2 > ee786c9d28d42b32 $$$$ 160440 ROtclserve11150011262D 0 0.00000 0.000001082392 35 37 0 0 0 0 0 0 0 0 1 V2000 4.0823 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.0429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.0429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 0.9081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 0.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 0.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 2.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5589 -1.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -0.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -2.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5589 -2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -3.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -3.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -1.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 2.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 2.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 160440 > 179-01-1 > C1CCC2(CC1)SSC3(CCCCC3)S2 > af2f5e0ff9a9097c $$$$ 160441 ROtclserve11150011262D 0 0.00000 0.000001082396 37 38 0 0 0 0 0 0 0 0 1 V2000 4.3660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 160441 > 24265-66-5 > SC1(CCCCC1)SC2(S)CCCCC2 > 234b76e7462f12a1 $$$$ 160442 ROtclserve11150011262D 0 0.00000 0.000001082398 22 23 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 160442 > 4475-47-2 > O=C1SC2(CCCCC2)SC1=O > 56c71f6168f82a06 $$$$ 160443 ROtclserve11150011262D 0 0.00000 0.000001082400 51 54 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 6 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 160443 > 177-58-2 > C1CCC2(CC1)SC3(CCCCC3)SC4(CCCCC4)S2 > f8a4f03e5f2c4a6b $$$$ 160444 ROtclserve11150011262D 0 0.00000 0.000001082406 16 16 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 160444 > S=C1CCNCC1 > c051ba1d53d585c2 $$$$ 160445 ROtclserve11150011262D 0 0.00000 0.00000118630 19454-11-6 21 19 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5981 -0.1471 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 8.1350 -0.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -0.9132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 0.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 0.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 -0.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 -1.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -1.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -1.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 0.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M CHG 3 4 -1 5 -1 6 2 M RAD 1 6 2 M END > 160445 > 19454-11-6 > N[RhH++](N)(N)(N)O.[O-]S([O-])(=O)=O > ac093d28866c889a $$$$ 160446 ROtclserve11150011262D 0 0.00000 0.00000118631 93169-48-3 31 32 0 0 0 0 0 0 0 0 3 V2000 3.5115 -0.9613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 4.7847 -0.0698 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5962 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5962 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 -1.0418 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 1.0418 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 11 13 1 0 0 0 0 9 15 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 8 4 1 5 1 6 1 7 1 8 -1 10 -1 12 -1 14 -1 M RAD 1 2 2 M END > 160446 > 93169-48-3 > CC1=[N+]([O-])[Rh]2(Cl)(Cl)([N+](=C1C)[O-])[N+](=C(C)C(=[N+]2[O-])C)[O-] > 9fa79e04c43de386 $$$$ 160447 ROtclserve11150011262D 0 0.00000 0.00000118632 999-99-9 13 16 0 0 0 0 0 0 0 0 2 V2000 4.1756 1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.7409 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 M RAD 1 5 2 M END > 160447 > 999-99-9 > O=C1O[Nb]234(OO2)(OO3)(OO4)OC1=O > d1b97278e2d6e0c5 $$$$ 160448 ROtclserve11150011262D 0 0.00000 0.00000118633 999-99-9 7 6 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Ta 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 M RAD 1 1 2 M END > 160448 > 999-99-9 > F[Ta](F)(F)(F)(F)F > 072f602761341565 $$$$ 160449 ROtclserve11150011262D 0 0.00000 0.00000118634 19469-74-0 8 7 0 0 0 0 0 0 0 0 1 V2000 2.9972 -0.0012 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 0.4988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.8275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -0.3665 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 0.9984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 -0.9984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 0.5621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > 160449 > 19469-74-0 > F[Ta](F)(F)(F)(F)(F)F > 25d53cfa3ed7bbdb $$$$ 160450 ROtclserve11150011262D 0 0.00000 0.000001082408 17 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 160450 > 56481-30-2 > CC1=NC(=C2C=NC=CN12)Cl > 14a87cd4549f5332 $$$$ 160451 ROtclserve11150011262D 0 0.00000 0.000001082409 18 19 0 0 0 0 0 0 0 0 2 V2000 5.8550 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4443 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M CHG 2 8 1 11 -1 M END > 160451 > 39204-55-2 > CC1=NC=C2C=[N+]([O-])C=CN12 > 1492db837f65a8a6 $$$$ 160452 ROtclserve11150011262D 0 0.00000 0.000001082410 33 36 0 0 0 0 0 0 0 0 1 V2000 4.9889 -3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3373 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -0.1236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 3.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -3.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -3.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 -0.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0440 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 0.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 2.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 7 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 18 1 0 0 0 0 6 10 1 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 160452 > 56481-33-5 > CC1=NC(=C2C=NC=CN12)[Se]C3=C4C=NC=CN4C(=N3)C > 371227bedf8e69d5 $$$$ 160453 ROtclserve11150011262D 0 0.00000 0.000001082414 43 46 0 0 0 0 0 0 0 0 1 V2000 6.3923 -1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6144 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -2.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.8018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -2.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 -2.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 0.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 2.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2781 3.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6779 2.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 0.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.9356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 160453 > 21415-94-1 > O=C(N1N=CC2=C(C=CC=C2)[CH]1C#N)N(C3=CC=CC=C3)C4=CC=CC=C4 > 05d50e0aad0e2933 $$$$ 160454 ROtclserve11150011262D 0 0.00000 0.000001082419 40 40 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M CHG 2 7 1 10 -1 M END > 160454 > CC(C)=CCCC(C)=CCN1C=C(C=CC1=O)[N+]([O-])=O > 2d517d0254a07f95 $$$$ 160455 ROtclserve11150011262D 0 0.00000 0.000001082427 41 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 160455 > CC(C)=CCCC(C)=CCN1C(=O)CCCC1=O > 02b1a3c717c53d0e $$$$ 160456 ROtclserve11150011262D 0 0.00000 0.000001082432 38 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 160456 > CC(C)=CCCC(C)=CCN1C=CC=CC1=O > 2f7b8546ddab8fb1 $$$$ 160457 ROtclserve11150011262D 0 0.00000 0.000001082435 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 1 6 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 160457 > COC1=CC=C(NCCOC2=C(Br)C=CC=C2)C=C1 > 548856519de13acc $$$$ 160458 ROtclserve11150011262D 0 0.00000 0.000001082450 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 160458 > 1823-76-3 > COC1=CC=C(C=C1)C(=O)C=NO > 7664dd6701348ff4 $$$$ 160459 ROtclserve11150011262D 0 0.00000 0.00000118644 999-99-9 55 58 0 0 0 0 0 0 0 0 2 V2000 5.6567 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 1.3215 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7390 1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2711 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2711 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1811 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2870 -1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 -1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5050 -2.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9568 -1.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5348 -2.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6889 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8229 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5549 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9568 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3229 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 -0.7990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.5549 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4209 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 3.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 2.8633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 2.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 2.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 -0.8331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 1.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -0.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -1.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7144 0.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 2.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 3.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 2.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -1.8443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -1.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4061 -3.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 -3.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0874 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2903 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9579 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 7 10 1 0 0 0 0 11 14 1 0 0 0 0 13 16 1 0 0 0 0 19 22 1 0 0 0 0 25 26 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 6 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 34 55 1 0 0 0 0 M CHG 2 3 1 32 -1 M END > 160459 > 999-99-9 > COC1=CC2=C(C=C1OC)C(=[N+]3C=CC4=C(C=C5OCOC5=C4)C3=C2)C.OC(=O)CS([O-])(=O)=O > 8aacb27bdb8552ad $$$$ 160460 ROtclserve11150011262D 0 0.00000 0.000001082469 42 44 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 5 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 160460 > 51116-23-5 > COC1=CC=C(C=C1OC)C(=O)C[CH](C#N)C2=CC3=C(OCO3)C=C2 > 489970516cd623cc $$$$ 160461 ROtclserve11150011262D 0 0.00000 0.000001082494 44 46 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 160461 > 51116-24-6 > COC1=CC=C(C=C1OC)C(=O)C[CH](C(O)=O)C2=CC3=C(OCO3)C=C2 > 1cb94d18bdc86f6b $$$$ 160462 ROtclserve11150011262D 0 0.00000 0.000001082510 44 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 160462 > COC1=C(OC)C=C(C=CC(=O)C2=CC=C(OC)C(=C2)OC)C=C1 > 8f582d03169dfca8 $$$$ 160463 ROtclserve11150011262D 0 0.00000 0.000001082522 47 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 5 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 160463 > COC1=CC=C(C=C1OC)[CH](CC(=O)C2=CC=C(OC)C(=C2)OC)C#N > 34228c6890a85a17 $$$$ 160464 ROtclserve11150011262D 0 0.00000 0.000001082531 42 45 0 0 0 0 0 0 0 0 1 V2000 6.3856 0.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9462 -0.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5298 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9462 -2.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.7289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -0.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 0.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 -1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 -0.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -2.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 -2.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -2.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -2.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -1.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 2.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 1.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 160464 > 41303-46-2 > COC1=CC=C(C=C1OC)[CH]2CCC3=C(C=C4OCOC4=C3)C2=O > dba9be943f58f03a $$$$ 160465 ROtclserve11150011262D 0 0.00000 0.000001082553 49 50 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 160465 > COC1=CC=C(C=C1OC)[CH](CC(=O)C2=CC=C(OC)C(=C2)OC)C(O)=O > 99d1f7d3d1ab619b $$$$ 160466 ROtclserve11150011262D 0 0.00000 0.000001082556 36 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 160466 > 52019-12-2 > CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)N(C)N=O)[CH]1O > 3ee89605a2682760 $$$$ 160467 ROtclserve11150011262D 0 0.00000 0.000001082580 48 50 0 0 0 0 0 0 0 0 1 V2000 3.6907 0.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.1753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -1.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 2.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 1.6892 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 -0.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 -1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3063 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 -2.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 -1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 0.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 1.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 1.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 0.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 0.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 0.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 2.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 2.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 2.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 1.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 -0.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 1.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7857 -0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1940 -1.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6755 -3.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -2.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 160467 > CCN(CC)CCN1C(=O)CN=C(C2=CC=CN2)C3=C1C=CC(=C3)Cl > 98bddb78381a5bb3 $$$$ 160468 ROtclserve11150011262D 0 0.00000 0.000001082589 49 51 0 0 0 0 0 0 0 0 1 V2000 3.6907 1.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.0113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -1.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 1.8531 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 1.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -2.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1595 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6789 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -1.8339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 -0.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 1.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 1.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 0.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 0.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 0.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 3.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 3.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 2.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 2.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 0.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 1.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -3.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4877 -2.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1357 -0.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 -0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -2.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 13 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 160468 > CCN(CC)CCN1C(=O)CN=C(C2=NC=CC=C2)C3=C1C=CC(=C3)Cl > 20160afaf1ec0efe $$$$ 160469 ROtclserve11150011262D 0 0.00000 0.000001082614 36 38 0 0 0 0 0 0 0 0 1 V2000 6.2919 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1595 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9422 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -0.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 -1.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 2.2734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 1.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 0.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 0.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 -2.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5575 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7510 -1.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3990 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 -1.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 0.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 160469 > OCCN1C(=O)CN=C(C2=CC=CC=N2)C3=C1C=CC(=C3)Cl > fb3dbaf93fbc4cee $$$$ 160470 ROtclserve11150011262D 0 0.00000 0.000001082633 21 23 0 0 0 0 0 0 0 0 1 V2000 4.5274 0.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -1.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -0.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -0.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -1.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -2.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -2.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 160470 > 244-69-9 > N1C2=CC=CC=C2C3=C1C=CN=C3 > b51b11df7914991c $$$$ 160471 ROtclserve11150011262D 0 0.00000 0.000001082634 41 43 0 0 0 0 0 0 0 0 1 V2000 6.2594 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 3.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 1.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -3.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 3.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 1.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 160471 > CCN(CC)CCN1C2=C(C=CC=C2)C3=CN=CC=C13 > 0814001f7ce580ba $$$$ 160472 ROtclserve11150011262D 0 0.00000 0.000001082659 40 42 0 0 0 0 0 0 0 0 1 V2000 6.2594 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 3.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 1.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 3.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 1.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 160472 > CCN(CC)CCN1C2=CC=NC=C2C3=CN=CC=C13 > 599e427998b2b7fe $$$$ 160473 ROtclserve11150011262D 0 0.00000 0.000001082684 64 66 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 2 0 0 0 0 32 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 160473 > CN(C=O)C1=CC=C(C=C1)C(=O)N[CH](CCC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 > e412f02fae50febb $$$$ 160474 ROtclserve11150011262D 0 0.00000 0.000001082709 30 31 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 160474 > CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(I)C=C2 > e3b84828e328ea0a $$$$ 160481 ROtclserve11150011262D 0 0.00000 0.000001082719 41 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 8 23 1 0 0 0 0 15 24 1 0 0 0 0 4 24 2 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 160481 > 13497-36-4 > C1=CC=C(C=C1)C2=CC(=PC(=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 4a776a18b6351f16 $$$$ 160482 ROtclserve11150011262D 0 0.00000 0.000001082720 27 27 0 0 0 0 0 0 0 0 2 V2000 5.3692 1.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.0684 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2633 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 -1.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 -1.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 2 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M CHG 1 10 1 M END > 160482 > 2748-18-7 > CCN1CC[N+](=C1C(S)=S)CC > f0cc3665e24286a4 $$$$ 160483 ROtclserve11150011262D 0 0.00000 0.000001082743 37 38 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 M CHG 1 10 1 M END > 160483 > 3984-35-8 > SC(=S)C(N1CCCCC1)=[N+]2CCCCC2 > a9f334a3180c5abe $$$$ 160484 ROtclserve11150011262D 0 0.00000 0.00000118663 14099-62-8 17 16 0 0 0 0 0 0 0 0 3 V2000 3.7321 -0.0341 0.0000 Mn 0 4 0 0 0 0 0 0 0 0 0 0 4.5981 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0341 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.2145 -1.9659 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.9659 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.9659 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1463 -1.4483 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.5981 0.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 10 3 0 0 0 0 4 11 3 0 0 0 0 5 12 3 0 0 0 0 6 13 3 0 0 0 0 7 14 3 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M CHG 5 10 1 11 1 12 1 13 1 14 1 M RAD 1 1 2 M END > 160484 > 14099-62-8 > FC(F)(F)C(=O)[Mn](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+] > 20d64a0653092d51 $$$$ 160485 ROtclserve11150011262D 0 0.00000 0.00000118664 19570-24-2 50 54 0 0 0 0 0 0 0 0 3 V2000 7.9005 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7923 -0.4513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7382 0.5472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4481 -0.8906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -0.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 6.8524 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -0.7071 0.0000 Fe 0 4 0 0 0 0 0 0 0 0 0 0 5.4171 0.7071 0.0000 Fe 0 4 0 0 0 0 0 0 0 0 0 0 7.5595 2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 1.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 0.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.9635 -1.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 -0.5507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 -1.6948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 0.5507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 1.6948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5254 1.8836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 -3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 0.4513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -0.5473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.8906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -1.8836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 -1.7545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2049 -2.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -0.6104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -4.1242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -3.2929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 -3.4948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 2.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 0.6104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 4.1242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 3.2929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 3.4949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 M CHG 2 6 1 12 1 M RAD 2 8 2 9 2 M END > 160485 > 19570-24-2 > FC(F)(F)C1=C(S[Fe]23(S1)SC(=C([S+]2[Fe]45(SC(=C(S4)C(F)(F)F)C(F)(F)F)SC(=C([S+]35)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F > 5b2383c607ab4028 $$$$ 160486 ROtclserve11150011262D 0 0.00000 0.00000118665 15492-07-6 50 54 0 0 0 0 0 0 0 0 2 V2000 7.9005 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7923 -0.4513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7382 0.5472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4481 -0.8906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -0.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 6.8524 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -0.7071 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 0.7071 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 7.5595 2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 1.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 0.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.9635 -1.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 -0.5507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 -1.6948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 0.5507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 1.6948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5254 1.8836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 -3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 0.4513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -0.5473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.8906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -2.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -1.8836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 -1.7545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2049 -2.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -0.6104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -4.1242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -3.2929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 -3.4948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 2.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 0.6104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 4.1242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 3.2929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 3.4949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 M CHG 2 6 1 12 1 M END > 160486 > 15492-07-6 > FC(F)(F)C1=C(S[Co]23(S1)SC(=C([S+]2[Co]45(SC(=C(S4)C(F)(F)F)C(F)(F)F)SC(=C([S+]35)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F > 082b9cc22260eeb2 $$$$ 160490 ROtclserve11150011262D 0 0.00000 0.000001082765 19 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 160490 > 1891-90-3 > NC(=O)C1=CC=C(C=C1)C(F)(F)F > da6f2a2d314c7386 $$$$ 160491 ROtclserve11150011262D 0 0.00000 0.000001082767 46 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 21 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 160491 > C[CH](CC1=CC=C(C=C1)C(C)=O)C(=O)C2=CC=C(CC(C)=O)C=C2 > 190e9deeefdcb658 $$$$ 160492 ROtclserve11150011262D 0 0.00000 0.000001082783 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 160492 > 39576-10-8 > CCCCC[CH](C)C(=O)C1=CC=CC=C1 > 33450554e7f86b2d $$$$ 160494 ROtclserve11150011262D 0 0.00000 0.000001082788 45 48 0 0 0 0 0 0 0 0 1 V2000 8.1301 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6222 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5282 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5282 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6222 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6150 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0640 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0640 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6150 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 160494 > 39575-74-1 > C[CH](CC1=CC2=C(C=CC=C2)C=C1)C(=O)C3=CC4=C(C=CC=C4)C=C3 > 448f5103b776a91f $$$$ 160495 ROtclserve11150011262D 0 0.00000 0.00000118670 999-99-9 65 63 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8554 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0123 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0324 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2594 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4124 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 M END > 160495 > 999-99-9 > CCCCCC(C)C(C)=O.CCCCCC(C)C(=O)CCCC > 61ab3cc16d7336b0 $$$$ 160496 ROtclserve11150011262D 0 0.00000 0.000001082833 43 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 3 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 160496 > 39575-88-7 > C[CH](CC(C)(C)C)C(=O)CCC(C)(C)C > fa27242bd750f703 $$$$ 160497 ROtclserve11150011262D 0 0.00000 0.000001082845 24 24 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M CHG 2 3 1 11 -1 M END > 160497 > 21527-56-0 > O[CH]1CCCC[CH]1C[N+]([O-])=O > c2065b4d87b96e94 $$$$ 160498 ROtclserve11150011262D 0 0.00000 0.000001082867 26 25 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 M CHG 2 2 1 11 -1 M END > 160498 > 4550-05-4 > CCCCCCC=C[N+]([O-])=O > d78e5fac1665af30 $$$$ 160499 ROtclserve11150011262D 0 0.00000 0.000001082870 21 21 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M CHG 2 2 1 10 -1 M END > 160499 > 27861-39-8 > [O-][N+](=O)C=C1CCCCC1 > 7e291bef9779fb45 $$$$ 160500 ROtclserve11150011262D 0 0.00000 0.000001082876 29 29 0 0 0 0 0 0 0 0 2 V2000 4.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0000 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6077 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M CHG 2 3 1 14 -1 M END > 160500 > 3164-74-7 > CC(=O)OC1(CCCCC1)C[N+]([O-])=O > f4d65b232615a9d5 $$$$ 160501 ROtclserve11150011262D 0 0.00000 0.000001082886 28 27 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0841 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 160501 > 14255-57-3 > CCC[CH](OC(C)=O)[CH](C)[N+]([O-])=O > 074dfe60d160e649 $$$$ 160502 ROtclserve11150011262D 0 0.00000 0.000001082889 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8090 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 160502 > OC(=O)CCCC1OCCO1 > 7636304022a86e80 $$$$ 160503 ROtclserve11150011262D 0 0.00000 0.000001082908 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 160503 > 1874-85-7 > O=C1CCCC(=O)C1CCC#N > 24b97c237c91bfdf $$$$ 160504 ROtclserve11150011262D 0 0.00000 0.000001082932 23 24 0 0 0 0 0 0 0 0 1 V2000 5.4920 -1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -1.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -1.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -1.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 -0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 1.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 160504 > 5057-12-5 > O=C1CCC2=C(CCCC2=O)N1 > 90840bebe164357b $$$$ 160505 ROtclserve11150011262D 0 0.00000 0.000001082935 36 37 0 0 0 0 0 0 0 0 1 V2000 7.6540 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.3609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4350 1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5395 2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 0.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 0.6050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.1973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3776 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0036 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7448 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 -1.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4935 -1.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2529 -1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 2.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 3.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7736 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 2.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 1.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5518 1.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5949 -0.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2156 0.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5327 -1.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3361 -1.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 160505 > CC1(C)[CH]2CC[C]1(C)C(=O)[CH](CCC#N)C2=O > 08fb64f71a1d982e $$$$ 160506 ROtclserve11150011262D 0 0.00000 0.000001082946 43 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > 160506 > 36871-42-8 > CCCCC[CH](C)C1=NC(C)(C)C[CH](C)O1 > dc7bb9a090ae269b $$$$ 160507 ROtclserve11150011262D 0 0.00000 0.000001082951 59 61 0 0 0 0 0 0 0 0 1 V2000 3.3660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3660 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 0.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 2.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 2.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 3.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 3.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 3.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 3.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 2.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 2.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -3.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -3.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -3.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 M END > 160507 > C[CH]1CC(C)(C)N[C](C)(O1)[CH](CC2CCCCC2)C3=CC=CC=C3 > 38ab70274439cef9 $$$$ 160508 ROtclserve11150011262D 0 0.00000 0.000001082960 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > 160508 > CC(C)C[CH](C)C1=NC(C)(C)C[CH](C)O1 > bbf9aabe74e1bd83 $$$$ 160509 ROtclserve11150011262D 0 0.00000 0.000001082974 57 57 0 0 0 0 0 0 0 0 1 V2000 5.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6340 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 2.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 1.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 2 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 M END > 160509 > CCCCC[CH](C)[C]1(CCCC)NC(C)(C)C[CH](C)O1 > ad1546891373da59 $$$$ 160510 ROtclserve11150011262D 0 0.00000 0.000001082976 51 53 0 0 0 0 0 0 0 0 1 V2000 4.0981 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 160510 > C[CH]1CC(C)(C)N=C(O1)C(CC2=CC=CC=C2)CC3=CC=CC=C3 > 185d0c9f3d3ee024 $$$$ 160511 ROtclserve11150011262D 0 0.00000 0.000001083000 45 46 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 160511 > C[CH]1CC(C)(C)N=C(O1)[CH](CC=C)CC2=CC=CC=C2 > d8148ea421304b9e $$$$ 160512 ROtclserve11150011262D 0 0.00000 0.000001083025 47 48 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 M END > 160512 > 41625-76-7 > C[CH]1CC(C)(C)N=C(O1)[CH](C)CC2CCCCC2 > c9a6b687db572e50 $$$$ 160513 ROtclserve11150011262D 0 0.00000 0.000001083032 51 51 0 0 0 0 0 0 0 0 1 V2000 4.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6340 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 M END > 160513 > CCCC[CH](C)[C]1(CCC)NC(C)(C)C[CH](C)O1 > 7740846dd1f8260f $$$$ 160514 ROtclserve11150011262D 0 0.00000 0.000001083033 43 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > 160514 > CC[CH](C)C[CH](C)C1=NC(C)(C)C[CH](C)O1 > 355746048bfd1c81 $$$$ 160515 ROtclserve11150011262D 0 0.00000 0.000001083048 44 45 0 0 0 0 0 0 0 0 1 V2000 2.1340 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 160515 > CC[CH](CC1=CC=CC=C1)C2=NC(C)(C)C[CH](C)O2 > 62c4ac1e831e4a8f $$$$ 160516 ROtclserve11150011262D 0 0.00000 0.000001083068 57 57 0 0 0 0 0 0 0 0 1 V2000 5.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6340 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 2 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 M END > 160516 > CCCC[C]1(NC(C)(C)C[CH](C)O1)[CH](C)CC(C)(C)C > 6c49d66ee56dca62 $$$$ 160517 ROtclserve11150011262D 0 0.00000 0.000001083071 48 48 0 0 0 0 0 0 0 0 1 V2000 3.8660 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 M END > 160517 > C[CH]1CC(C)(C)N[C](C)(O1)[CH](C)CC(C)(C)C > b5079f3d9553d2de $$$$ 160518 ROtclserve11150011262D 0 0.00000 0.000001083075 53 55 0 0 0 0 0 0 0 0 1 V2000 5.0000 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6340 -1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -2.0490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -0.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 -1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -3.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 -3.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 -3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 -2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 160518 > C[CH]1CC(C)(C)N[C](O1)([CH](C)CC2=CC=CC=C2)C3=CC=CC=C3 > 3a30dba0dc6e59c6 $$$$ 160519 ROtclserve11150011262D 0 0.00000 0.000001083097 55 57 0 0 0 0 0 0 0 0 1 V2000 5.5981 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 160519 > C[CH]1CC(C)(C)N=C(O1)[CH](C[CH](O)C2=CC=CC=C2)CC3=CC=CC=C3 > 47397adf0f5cd52a $$$$ 160520 ROtclserve11150011262D 0 0.00000 0.000001083109 48 49 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 160520 > C[CH]1CC(C)(C)N=C(O1)[CH](CCC=C)CC2=CC=CC=C2 > cbe6f64f46ec341b $$$$ 160521 ROtclserve11150011262D 0 0.00000 0.000001083128 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 160521 > CCC[CH](C)C1=NC(C)(C)CCO1 > 0f60667d6b275b14 $$$$ 160522 ROtclserve11150011262D 0 0.00000 0.000001083142 45 45 0 0 0 0 0 0 0 0 1 V2000 3.8660 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 2.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 2.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 1.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 M END > 160522 > CCC[CH](C)[C]1(CC)NC(C)(C)C[CH](C)O1 > aaa184b9441d63f1 $$$$ 160523 ROtclserve11150011262D 0 0.00000 0.000001083148 43 44 0 0 0 0 0 0 0 0 1 V2000 7.6962 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 160523 > C[CH]1CC(C)(C)N=C(CCNCC2=CC=CC=C2)O1 > a85b0d11ff5d1f01 $$$$ 160524 ROtclserve11150011262D 0 0.00000 0.000001083170 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 160524 > 36867-08-0 > O[CH](C[CH](CC1=CC=CC=C1)C=O)C2=CC=CC=C2 > af0b98ac93d1e9f9 $$$$ 160525 ROtclserve11150011262D 0 0.00000 0.000001083190 49 49 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 160525 > 36871-41-7 > CCOC(=O)C(CCC1=NC(C)(C)C[CH](C)O1)C(=O)OCC > 3365f414b9941d8c $$$$ 160526 ROtclserve11150011262D 0 0.00000 0.000001083214 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 160526 > 24569-60-6 > CC[CH](CC1=CC=CC=C1)C=O > 8827782599589dba $$$$ 160527 ROtclserve11150011262D 0 0.00000 0.000001083239 25 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 1.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 160527 > 4271-19-6 > CCCC1=NC(C)(C)CO1 > 19b45234c19ad4a2 $$$$ 160528 ROtclserve11150011262D 0 0.00000 0.000001083252 25 26 0 0 0 0 0 0 0 0 1 V2000 5.4746 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.2797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -2.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 -2.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -1.2563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -1.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 160528 > CC[CH]1C(=O)OCC2=C1C=CC=C2 > 307a7ba9f73a144f $$$$ 160529 ROtclserve11150011262D 0 0.00000 0.000001083262 54 58 0 0 0 0 0 0 0 0 1 V2000 8.5619 1.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 0.2210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5506 0.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2949 0.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9897 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2454 0.4752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7568 -0.8605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7074 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4517 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1568 -0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8938 -1.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3752 -1.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3967 -2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 1.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8993 0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3593 0.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4038 0.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4512 1.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1176 1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7793 -1.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0269 -0.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 -1.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2563 -1.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9137 -2.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7893 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8367 -1.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8074 -1.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2041 -2.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9860 -2.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 2.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -0.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -0.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 15 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 160529 > C[CH]1CC(C)(C)N2CC[CH]([CH]2O1)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3 > f9ad5daab4042656 $$$$ 160530 ROtclserve11150011262D 0 0.00000 0.000001083287 19 20 0 0 0 0 0 0 0 0 1 V2000 6.3962 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 160530 > 4385-35-7 > O=C1CC2=C(CO1)C=CC=C2 > 519b190c0138b9ed $$$$ 160531 ROtclserve11150011262D 0 0.00000 0.000001083289 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8403 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 0.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 1.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 2.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 2.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 3.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 2.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 160531 > CC1(C)COC(=N1)CC2=C(Br)C=CC=C2 > 86c18a46acf0face $$$$ 160532 ROtclserve11150011262D 0 0.00000 0.000001083304 59 61 0 0 0 0 0 0 0 0 2 V2000 4.3179 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.4956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0121 1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -1.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -0.8427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 -2.5366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7507 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -2.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5873 -0.5366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9533 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5873 0.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3193 -0.5366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3193 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1853 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 1.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 3.0699 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 3.7390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4769 -0.4826 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3220 -1.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -4.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 -3.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -3.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -2.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -3.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -2.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3318 -1.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -0.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 -1.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 -0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4902 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 2.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4902 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 2.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4164 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3193 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9299 0.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 1.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8753 -1.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7223 -1.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4953 -0.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 0.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 1.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 2.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 1 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 2 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 M CHG 4 2 1 27 1 29 -1 30 -1 M END > 160532 > C[CH]1CC(C)(C)N[CH](CC[CH]2CCCC2=NNC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O)O1 > bae2b7b8e9c669b1 $$$$ 160533 ROtclserve11150011262D 0 0.00000 0.000001083315 19 20 0 0 0 0 0 0 0 0 1 V2000 2.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -0.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 160533 > 695-56-7 > C1COC2(CCC=C2)O1 > d45e6a5f24db95cd $$$$ 160534 ROtclserve11150011262D 0 0.00000 0.000001083317 23 25 0 0 0 0 0 0 0 0 1 V2000 5.3069 0.7174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8291 2.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 1.6833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0749 0.5834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5749 -0.2826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9078 -1.0196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1140 -1.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9459 2.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 -0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -1.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -2.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 -0.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9538 1.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 160534 > 6814-80-8 > O[CH]1C=C[CH]2[CH]3C[CH](C=C3)[CH]12 > 6b1e38590efe4790 $$$$ 160535 ROtclserve11150011262D 0 0.00000 0.00000118710 999-99-9 76 78 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7195 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 0.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9501 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7101 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5252 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5201 -3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3671 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5947 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6182 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2382 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 9 14 1 0 0 0 0 11 16 1 0 0 0 0 27 32 1 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 160535 > 999-99-9 > CCC(C1=CC=CC=C1)C2=NC(C)(C)CC(C)O2.CC3CC(C)(C)N=C(CC4=CC=CC=C4)O3 > 1a8cbc91928fe41b $$$$ 160536 ROtclserve11150011262D 0 0.00000 0.000001083340 35 36 0 0 0 0 0 0 0 0 1 V2000 5.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 160536 > 26939-22-0 > C[CH]1CC(C)(C)N=C(CC2=CC=CC=C2)O1 > f2509167316718a5 $$$$ 160537 ROtclserve11150011262D 0 0.00000 0.000001083362 49 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6340 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.2141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 1.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -2.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -2.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.9213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.5413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -2.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -2.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -2.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 0.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 2.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 1.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 2.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 2.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 1.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 2.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 0.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 M END > 160537 > CCCC[C]1(NC(C)(C)C[CH](C)O1)C2CCCC2 > 157541f2f79bcbd9 $$$$ 160538 ROtclserve11150011262D 0 0.00000 0.000001083369 37 37 0 0 0 0 0 0 0 0 1 V2000 5.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 9 10 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 160538 > 36871-48-4 > C[CH]1CC(C)(C)N=C(CCCCCBr)O1 > 3d8c8ac19a6d0777 $$$$ 160539 ROtclserve11150011262D 0 0.00000 0.000001083383 42 43 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 13 18 1 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M CHG 1 2 1 M END > 160539 > 36809-03-7 > C[CH]1CC(C)(C)[N+](=C(CCC2=CC=CC=C2)O1)C > 4e251ed53fb5ebf1 $$$$ 160540 ROtclserve11150011262D 0 0.00000 0.000001083402 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > 160540 > C[CH]1CC(C)(C)N[CH](C[CH]2CCCC[CH]2O)O1 > 40b6a0f0b65c1a68 $$$$ 160541 ROtclserve11150011262D 0 0.00000 0.000001083426 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 160541 > 22944-86-1 > C[CH]1CC(C)(C)N=C(CCCO)O1 > 5dd1a3fd87ef559e $$$$ 160542 ROtclserve11150011262D 0 0.00000 0.000001083451 29 30 0 0 0 0 0 0 0 0 1 V2000 5.6808 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 1.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 2.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 0.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 2.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 3.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 2.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 160542 > 1569-08-0 > CC1(C)COC(=N1)CC2=CC=CC=C2 > e2c7ffe59dab3973 $$$$ 160543 ROtclserve11150011262D 0 0.00000 0.000001083462 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 160543 > 3420-41-5 > C1COC(=NC1)C2=CC=CC=C2 > e866e9fb367c309c $$$$ 160544 ROtclserve11150011262D 0 0.00000 0.000001083463 35 36 0 0 0 0 0 0 0 0 1 V2000 5.6808 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 1.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 2.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 0.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 2.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 3.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 2.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 160544 > CC1(C)COC(=N1)CC2CCCCC2 > d6645e6fe2cef4b5 $$$$ 160545 ROtclserve11150011262D 0 0.00000 0.000001083474 32 33 0 0 0 0 0 0 0 0 1 V2000 4.2321 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 3.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 2.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 3.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 160545 > 13608-28-1 > CC1(C)COC(=N1)CCC2=CC=CC=C2 > 63f7ad8c1514a2d6 $$$$ 160546 ROtclserve11150011262D 0 0.00000 0.000001083499 19 19 0 0 0 0 0 0 0 0 1 V2000 3.6756 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 160546 > 4195-89-5 > CC1=NCC(C)(C)O1 > 2c7256a00fc2f208 $$$$ 160547 ROtclserve11150011262D 0 0.00000 0.000001083500 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.3649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 1.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.1739 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 2.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 2.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 8 11 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 160547 > C[CH]1CN=C(O1)C2=CC=C(Br)C=C2 > 8325a84709fe0e5c $$$$ 160548 ROtclserve11150011262D 0 0.00000 0.000001083503 38 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M END > 160548 > CC(C)(CO)NC(=O)CC1CCCCC1 > dedd80e1b11872c4 $$$$ 160549 ROtclserve11150011262D 0 0.00000 0.000001083528 30 29 0 0 0 0 0 0 0 0 1 V2000 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 160549 > CC(=O)CCC(=O)OC(C)(C)CN > 850bf095ce45b1be $$$$ 160550 ROtclserve11150011262D 0 0.00000 0.000001083534 43 45 0 0 0 0 0 0 0 0 1 V2000 2.9511 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 3.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -2.0194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1831 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 3.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 5.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 4.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 4.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 3.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -1.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -1.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -5.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 160550 > CC1(C)COC(=N1)C2=CC=C(C[CH](O)C3=CC=CC=C3)C=C2 > ff94e018e3e6f405 $$$$ 160551 ROtclserve11150011262D 0 0.00000 0.000001083557 39 40 0 0 0 0 0 0 0 0 1 V2000 5.0916 0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 1.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 -0.7096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 -1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 -0.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 0.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 1.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 2.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -2.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -3.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 -2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 -2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -2.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 -2.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 0.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 2.3058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 2.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 2.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 160551 > CC1(C)COC(=N1)CC2(O)CCCCCC2 > 15bb6bf4aa5008e9 $$$$ 160552 ROtclserve11150011262D 0 0.00000 0.000001083578 53 54 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.8988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 3.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 1.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9239 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 0.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -3.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -2.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -4.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -3.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 2.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 1.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2472 3.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 4.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3568 2.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5837 3.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 3.7721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 1.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 1.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3388 2.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 0.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 160552 > 51869-21-7 > CC1=C(C=C[C](C)(O)CC2=NC(C)(C)CO2)C(C)(C)CCC1 > 1b8c47d03d549554 $$$$ 160553 ROtclserve11150011262D 0 0.00000 0.000001083603 34 34 0 0 0 0 0 0 0 0 1 V2000 4.0377 3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 2.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 2.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 1.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 3.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 4.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 4.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 1.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 0.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -0.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -1.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -2.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -1.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -2.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -3.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -4.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -4.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 2.1088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 2.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 4.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 4.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 3.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 160553 > 51849-53-7 > CCCCCCC1=NC(C)(C)CO1 > 217a2fce3b9f6a6d $$$$ 160554 ROtclserve11150011262D 0 0.00000 0.000001083628 50 53 0 0 0 0 0 0 0 0 1 V2000 2.9511 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 4.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -4.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 4.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 6.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 6.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 6.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 5.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 5.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 4.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 -5.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -5.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -6.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -6.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 -6.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 -5.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -5.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 -4.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 5.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 5.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 160554 > CC1(C)COC(=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=NC(C)(C)CO4 > 59b10fc3c8a7afa3 $$$$ 160555 ROtclserve11150011262D 0 0.00000 0.000001083630 47 50 0 0 0 0 0 0 0 0 1 V2000 4.1160 -1.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5321 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 1.3305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 2.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 2.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8416 2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7232 1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1159 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -2.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -2.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -1.1781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 1.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -0.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.2949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 3.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2803 3.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1537 2.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3773 2.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5295 3.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 0.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1856 0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1363 1.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -0.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2258 -2.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -3.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 -3.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -2.0498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 160555 > 29947-05-5 > CC1(C)COC(=N1)[CH]2CC3=C(C=CC=C3)[C](O)(C2)C4=CC=CC=C4 > 6a528d2336d055f5 $$$$ 160556 ROtclserve11150011262D 0 0.00000 0.000001083652 35 37 0 0 0 0 0 0 0 0 1 V2000 4.6144 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 0.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 1.4323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3383 2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -1.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -1.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3942 0.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 1.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6503 1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 2.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 2.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8685 2.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1313 3.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6566 2.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 160556 > 29947-04-4 > CC1(C)COC(=N1)[CH]2CC(=O)C3=C(C2)C=CC=C3 > 9762f0938cefb5ea $$$$ 160557 ROtclserve11150011262D 0 0.00000 0.000001083670 45 47 0 0 0 0 0 0 0 0 1 V2000 7.0468 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -1.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 1.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 0.6556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -0.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 2.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 2.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 -0.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 160557 > 54595-98-1 > CN1CCC(O)(CC1)C2=C(C=CC=C2)C3=NC(C)(C)CO3 > 6eec61790c93b69b $$$$ 160558 ROtclserve11150011262D 0 0.00000 0.000001083674 45 46 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 0.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 0.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 2.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 2.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 2.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 2.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 160558 > CC(C)COC(=N)C1=C(C=CC=C1)C2(O)CCCCC2 > 4461e08c5e59cef0 $$$$ 160559 ROtclserve11150011262D 0 0.00000 0.000001083682 37 37 0 0 0 0 0 0 0 0 1 V2000 5.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 160559 > 36871-49-5 > C[CH]1CC(C)(C)N=C(CCCCCCl)O1 > 9d8dc09f575bc445 $$$$ 160560 ROtclserve11150011262D 0 0.00000 0.000001083706 38 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 160560 > CCOC(=O)CC(=O)NCCC1=C(OC)C=CC=C1 > 1b087f79f2cd7422 $$$$ 160561 ROtclserve11150011262D 0 0.00000 0.000001083728 52 56 0 0 0 0 0 0 0 0 1 V2000 9.1169 -2.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1130 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0110 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 0.5212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1290 1.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 2.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8072 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3908 1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8072 2.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2190 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2109 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -0.5345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2755 -1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2291 -1.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6202 -0.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 0.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 2.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 1.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3935 2.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5965 2.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5562 0.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3446 0.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8517 1.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8517 1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3446 2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5562 2.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6765 -1.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 0.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -0.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -3.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -2.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 1.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 1.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 1.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 17 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 160561 > O=C1C[CH]2N(CCC3=C2CCC3)C4=C1C[CH](CC4)OC(=O)C5=CC=CC=C5 > d76a8f5ac17cf1a5 $$$$ 160562 ROtclserve11150011262D 0 0.00000 0.000001083744 39 42 0 0 0 0 0 0 0 0 1 V2000 6.3116 -2.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 -1.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4495 0.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6458 0.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9462 1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2552 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9025 1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5935 2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6153 2.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 -0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 -0.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5937 -1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5119 -1.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9742 -0.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 2.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 1.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -0.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5089 1.0772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0083 2.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4237 2.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -0.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -1.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -1.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 0.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 1.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 1.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 1.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 160562 > CO[CH]1CCC2=C(C1)C(=O)C[CH]3N2CC4=C3C=CC=C4 > 9cf8d11eb41696a2 $$$$ 160563 ROtclserve11150011262D 0 0.00000 0.000001083755 46 49 0 0 0 0 0 0 0 0 1 V2000 3.0160 1.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 1.1093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7429 0.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 -0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2590 1.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.6195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8805 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 2.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 0.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -0.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 2.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9299 2.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4350 1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6620 1.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -1.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 -1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -2.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -2.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 160563 > 4041-66-1 > CO[CH]1CCC2=C(C1)C(=O)C[CH]3N2CCC4=C3C=CC=C4OC > 2c27ca1cf144bd29 $$$$ 160564 ROtclserve11150011262D 0 0.00000 0.000001083768 104110 0 0 0 0 0 0 0 0 1 V2000 3.7348 6.4148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7173 7.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 8.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 7.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 6.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 5.8723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6660 4.7874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5681 4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 2.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 4.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 4.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 5.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.7181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7841 1.2181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6501 1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 0.1766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9021 -0.3511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -1.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0941 -2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -3.0330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8333 -1.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7688 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 -3.7773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9635 -4.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -5.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -6.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -7.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -8.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -6.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 6.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 8.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 7.4294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 8.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 8.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 7.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 8.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 5.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 6.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 6.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 4.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 4.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 4.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 4.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 6.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 5.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 3.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 2.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 1.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -0.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 0.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -0.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 1.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -1.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -1.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -2.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -3.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -3.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -3.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 -2.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -1.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -0.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 0.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -3.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -2.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -1.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -4.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 -3.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 -2.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -4.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -4.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -5.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -5.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -4.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 -6.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -6.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 -7.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -7.9249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -8.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 -8.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 -7.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -6.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 -6.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 0.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 1.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 9 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 20 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 17 40 1 0 0 0 0 16 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 41102 1 0 0 0 0 41103 1 0 0 0 0 41104 1 0 0 0 0 M END > 160564 > CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[C]4(C)CC5=C(C[C]4(C)[CH]3CC[C]12C)C(=O)C[CH]6[CH]7CCCC[CH]7CCN56 > 6f3cb5dc4443f521 $$$$ 160565 ROtclserve11150011262D 0 0.00000 0.000001083772 52 56 0 0 0 0 0 0 0 0 1 V2000 2.1544 4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 3.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 0.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9531 -2.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -1.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -3.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -4.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -3.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -3.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 3.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 4.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 5.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 4.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 0.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -3.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -2.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -5.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -4.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -4.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 -5.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -1.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 0.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -0.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 0.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 0.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 2.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 1.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 1.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 3.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 4.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 5.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 4.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 160565 > COC1=C2CCN3[CH](CCC4=C3CCC5(C4)OCCO5)C2=CC=C1C > 2b759a4b1d5eb3df $$$$ 160566 ROtclserve11150011262D 0 0.00000 0.000001083784 24 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 160566 > OC(=O)CC[CH]1NCCCO1 > f43fee20149d4290 $$$$ 160567 ROtclserve11150011262D 0 0.00000 0.00000118742 999-99-9 82 88 0 0 0 0 0 0 0 0 1 V2000 3.0160 1.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 0.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 -0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4090 1.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2692 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2171 1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2609 0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1439 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2005 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2735 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1359 0.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0539 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2179 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2648 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0380 -0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9200 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0539 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2435 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 -2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9360 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7860 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9200 3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3930 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7860 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 -1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -1.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -0.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 2.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -2.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -2.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9299 1.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9299 2.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6253 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8272 2.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6023 0.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0690 0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6619 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4359 -2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8271 -1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -1.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6407 -0.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4390 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5170 2.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 -2.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6445 -2.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1541 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5452 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3229 1.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9200 3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7730 -3.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3906 -3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0130 -3.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3229 2.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 37 41 1 0 0 0 0 39 42 2 0 0 0 0 6 8 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 19 21 1 0 0 0 0 27 29 1 0 0 0 0 32 36 1 0 0 0 0 34 38 1 0 0 0 0 40 42 1 0 0 0 0 3 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 M END > 160567 > 999-99-9 > COC1CCC2=C(C1)C(=O)CC3N2CCC4=C3C=CC=C4.COC5CCC6=C(C5)C(=O)C=C7N6CCC8=C7C=CC=C8 > 62b65cc64f4dc9e8 $$$$ 160568 ROtclserve11150011262D 0 0.00000 0.000001083821 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 160568 > CC1(C)CCOC(=N1)CC(=O)OCC2=CC=CC=C2 > 24d1adf9ab5c32ee $$$$ 160569 ROtclserve11150011262D 0 0.00000 0.000001083842 39 41 0 0 0 0 0 0 0 0 1 V2000 3.2321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 0.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 1.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 1.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 160569 > 38709-65-8 > C[CH]1CC(C)(C)N=C(O1)C2(CC2)C3=CC=CC=C3 > 9e7edfb0bd47629b $$$$ 160570 ROtclserve11150011262D 0 0.00000 0.000001083843 35 36 0 0 0 0 0 0 0 0 1 V2000 2.5000 -2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 3.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 2.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 2.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 3.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 0.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 1.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 0.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 1.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 0.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 160570 > 39576-00-6 > C[CH]1CC(C)(C)N=C(O1)C2CCCC2 > 3681ef5ad87b3274 $$$$ 160571 ROtclserve11150011262D 0 0.00000 0.000001083858 32 32 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M CHG 1 2 1 M END > 160571 > 36808-99-8 > CCC1=[N+](C)C(C)(C)C[CH](C)O1 > d3ab9c4c1dd25997 $$$$ 160572 ROtclserve11150011262D 0 0.00000 0.00000118747 36867-40-0 38 38 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9641 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.0843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2241 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2241 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 -1.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -1.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 0.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8195 -1.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6177 -1.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6177 1.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8195 1.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 -0.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7410 0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7410 0.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 160572 > 36867-40-0 > CC1CC(C)(C)[N+]2=C(CCCC2)O1.[O-]Cl(=O)(=O)=O > 2d8a2b75ead973a8 $$$$ 160573 ROtclserve11150011262D 0 0.00000 0.000001083866 52 53 0 0 0 0 0 0 0 0 1 V2000 7.6962 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 160573 > C[CH]1CC(C)(C)N[CH](CC[CH]2NC(C)(C)C[CH](C)O2)O1 > cde04bcb55e2786b $$$$ 160574 ROtclserve11150011262D 0 0.00000 0.000001083888 35 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0622 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6762 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0747 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2331 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0062 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3862 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -0.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 5 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 160574 > CCOC1=NC(C)(C)C[CH](C)O1.OCl(=O)(=O)=O > a72bbc6bb195b21d $$$$ 160575 ROtclserve11150011262D 0 0.00000 0.000001083889 35 37 0 0 0 0 0 0 0 0 2 V2000 3.5298 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.7846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5298 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.7154 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2619 0.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1719 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 1.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -1.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -1.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 1.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 0.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7964 -0.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 0.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 0.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 2.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6751 2.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 2.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 2.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 1.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 -1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 -0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 7 12 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M CHG 1 7 1 M END > 160575 > 18670-19-4 > C[C]12CCCC1=[N+]3CCCC[CH]3CC2=O > 281020ec61065cac $$$$ 160576 ROtclserve11150011262D 0 0.00000 0.000001083895 35 37 0 0 0 0 0 0 0 0 2 V2000 5.2619 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1719 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.9654 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5298 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 -1.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7964 0.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6751 3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 2.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 1.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 5 10 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M CHG 1 10 1 M END > 160576 > 18650-05-0 > COC1=C2CCCC2=[N+]3CCCC[CH]3C1 > 147d54301d816833 $$$$ 160577 ROtclserve11150011262D 0 0.00000 0.000001083899 38 40 0 0 0 0 0 0 0 0 2 V2000 5.0166 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 -0.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7926 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -0.9654 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1506 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4932 0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 1.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4172 -0.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9972 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4107 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3914 -1.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -2.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 1.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 1.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 1.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 1.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 0.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -0.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -0.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -1.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -1.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -1.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 9 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M CHG 1 9 1 M END > 160577 > OC1=C2CCCCCC2=[N+]3CCCC[CH]3C1 > 7f28fd7f8a459752 $$$$ 160578 ROtclserve11150011262D 0 0.00000 0.000001083905 46 49 0 0 0 0 0 0 0 0 1 V2000 2.1442 0.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.1064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8711 -1.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 3.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 2.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 1.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -3.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -2.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 -2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 -1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2804 -1.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 3.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 3.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 2.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 1.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 0.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9432 0.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7902 1.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5632 1.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -1.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -1.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 -3.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -3.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -3.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 160578 > 5114-73-8 > COC1=CC2=C(C=C1OC)[CH]3CC(=O)C4=C(CCCC4)N3CC2 > 6dd221ef89536270 $$$$ 160579 ROtclserve11150011262D 0 0.00000 0.000001083916 50 53 0 0 0 0 0 0 0 0 1 V2000 2.1442 0.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.0703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9523 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.1064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8711 -1.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 3.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 2.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 1.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -1.1553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9357 -1.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0087 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -3.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 1.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 0.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 -1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2804 -1.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -2.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 -2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 2.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 3.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 3.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 1.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 0.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9432 0.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7902 1.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5632 1.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 -0.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -2.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -1.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -1.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 -3.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -3.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -3.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 160579 > COC1=CC2=C(C=C1OC)[CH]3C[CH](O)[CH]4CCCC[CH]4N3CC2 > 40f6bb44e3a90822 $$$$ 160580 ROtclserve11150011262D 0 0.00000 0.000001083940 52 54 0 0 0 0 0 0 0 0 1 V2000 4.0000 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 3.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.6651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5000 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -3.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 0.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -0.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 1.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 2.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 3.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 3.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 3.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 4.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 4.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 3.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 3.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 2.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -1.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -1.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -3.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -2.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -2.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 160580 > C[CH]1CC(C)(C)N[CH](CC[CH]2CCCCC23OCCO3)O1 > 83b47a0f04fbd413 $$$$ 160581 ROtclserve11150011262D 0 0.00000 0.000001083965 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 160581 > C[CH]1CCN=C(CC[CH]2CCCCC2=O)O1 > b8b20b14369fb43f $$$$ 160582 ROtclserve11150011262D 0 0.00000 0.000001083987 40 41 0 0 0 0 0 0 0 0 1 V2000 4.4487 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.3512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4781 -2.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -3.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.6488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -0.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 2.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9908 3.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 3.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 3.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 3.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 2.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 1.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 2.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -0.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -0.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 0.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -0.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -3.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 160582 > 36871-43-9 > C[CH]1CC(C)(C)N=C(CC[CH]2CCCC2=O)O1 > f0b76766f758a286 $$$$ 160583 ROtclserve11150011262D 0 0.00000 0.000001084008 46 47 0 0 0 0 0 0 0 0 1 V2000 5.6906 0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.5246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7568 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -2.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 2.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -0.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -0.5246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6906 0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 0.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 0.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -1.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -0.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -1.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 1.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5936 2.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7467 2.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8106 2.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 2.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 2.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8806 -1.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 0.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 -1.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2276 -1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -2.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -2.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > 160583 > C[CH]1CC(C)(C)N=C(CC[CH]2CCCCCC2=O)O1 > 10614ed920be5802 $$$$ 160584 ROtclserve11150011262D 0 0.00000 0.000001084030 32 33 0 0 0 0 0 0 0 0 1 V2000 2.5000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.6830 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 160584 > 24314-25-8 > C[CH]1CC(C)(C)N=C(O1)C2=CC(=CC=C2)Br > 57071a8565f93ced $$$$ 160585 ROtclserve11150011262D 0 0.00000 0.000001084038 38 41 0 0 0 0 0 0 0 0 1 V2000 6.2619 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 160585 > 76929-77-6 > OC(C1=NC2=CC=CC=C2O1)(C3=CC=CC=C3)C4=CC=CC=C4 > b8ec6fb97d444a97 $$$$ 160586 ROtclserve11150011262D 0 0.00000 0.000001084052 42 44 0 0 0 0 0 0 0 0 1 V2000 3.6340 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 160586 > C[CH]1CC(C)(C)N=C(O1)C2(CCC2)C3=CC=CC=C3 > c556ea84ef6ee1fa $$$$ 160587 ROtclserve11150011262D 0 0.00000 0.000001084073 19 19 0 0 0 0 0 0 0 0 1 V2000 2.4598 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.0919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1810 -0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.6307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 0.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 4 11 2 0 0 0 0 6 10 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 160587 > 86597-94-6 > CC(=O)O[CH]1CS(=O)(=O)C=C1 > 4a5787edcf1a1d99 $$$$ 160588 ROtclserve11150011262D 0 0.00000 0.000001084091 18 18 0 0 0 0 0 0 0 0 1 V2000 5.0032 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 -0.0684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0032 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -0.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 0.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 0.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -1.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 160588 > 20688-37-3 > N[CH]1CS(=O)(=O)C[CH]1O > bdda0be78854d6e6 $$$$ 160589 ROtclserve11150011262D 0 0.00000 0.000001084105 17 18 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 0.1545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3479 -0.8455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3968 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.3455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -0.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 M END > 160589 > 18502-58-4 > C[C]12CS(=O)(=O)C[CH]1O2 > b0406c06d41c1ced $$$$ 160590 ROtclserve11150011262D 0 0.00000 0.000001084110 20 21 0 0 0 0 0 0 0 0 1 V2000 3.0878 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3479 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3479 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2144 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 1.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 2.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -2.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -1.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 160590 > C[CH]1[CH]2O[CH]2[CH](C)S1(=O)=O > 451f8302c8ab1427 $$$$ 160591 ROtclserve11150011262D 0 0.00000 0.000001084117 20 20 0 0 0 0 0 0 0 0 1 V2000 3.9154 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0910 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -0.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7431 0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -0.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 1.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -0.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -1.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 0.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 160591 > C[C]1(O)CS(=O)(=O)C[CH]1O > b1ec081582f3861a $$$$ 160592 ROtclserve11150011262D 0 0.00000 0.00000118767 999-99-9 34 34 0 0 0 0 0 0 0 0 1 V2000 3.0878 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.0861 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1756 0.0861 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7936 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4846 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4846 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 0.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -1.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6046 1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3646 1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 0.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3833 0.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 -1.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 -1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 -2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 160592 > 999-99-9 > CC1SC(C)C=C1.CC2SC(C)C=C2 > 252f5b4d3a67b8f0 $$$$ 160593 ROtclserve11150011262D 0 0.00000 0.000001084142 41 43 0 0 0 0 0 0 0 0 1 V2000 9.5135 -1.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5135 -0.8744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 -0.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -0.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1815 0.7505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4495 -0.2495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 1.7164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9495 0.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2723 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5135 0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5135 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0135 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0135 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5135 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0135 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0135 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 -1.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6047 -0.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 0.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -2.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -3.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -3.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -2.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 1.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 0.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8636 0.7711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 1.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 3.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 0.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3235 0.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1335 -0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3235 -2.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 -2.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 4 14 1 0 0 0 0 12 15 1 0 0 0 0 5 15 1 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 160593 > CCOC(=O)N1N[CH]2C[CH](NS(=O)(=O)C3=CC=CC=C3)[CH]1C2 > 5565120e10c792a5 $$$$ 160594 ROtclserve11150011262D 0 0.00000 0.000001084155 19 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.9307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1701 -0.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4791 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.1217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 1.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 -0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -0.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 0.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 0.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 -1.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 160594 > O[CH]1CS(=O)(=O)C[CH]1OC(Cl)=O > 6c4ea0fb2ee15c35 $$$$ 160595 ROtclserve11150011262D 0 0.00000 0.000001084179 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 0.5285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2941 0.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8777 0.0285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3777 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 -0.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -0.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3968 -0.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 1.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 0.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8408 -1.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6877 -1.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9146 -0.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4603 0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 0.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -1.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 160595 > CC[CH]1O[CH]2CS(=O)(=O)C[CH]2O1 > 6139ea67e1cd23ed $$$$ 160596 ROtclserve11150011262D 0 0.00000 0.000001084196 60 63 0 0 0 0 0 0 0 0 1 V2000 4.0981 -0.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5285 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0285 -0.5453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 0.2136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4645 -0.7864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5285 -3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0285 -2.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5285 -1.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8946 -1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1625 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0285 -2.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 1.1795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2874 0.4207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 0.0796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7188 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8854 2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0194 2.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1534 1.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1534 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5194 3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5194 1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0194 0.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -1.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9916 -3.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8385 -3.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0655 -2.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2046 -2.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4315 -1.4673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5846 -1.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 -2.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6256 -3.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4725 -3.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 1.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 0.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 2.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1057 2.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1954 2.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4224 3.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5754 3.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0564 3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2094 3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9825 2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9825 1.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 1.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0564 1.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 10 20 2 0 0 0 0 21 22 1 0 0 0 0 11 22 1 0 0 0 0 21 23 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 21 24 1 0 0 0 0 12 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 2 14 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 160596 > 39203-24-2 > CC(C)(C)OC(=O)N1[CH]2C[CH]([CH]3[CH]2N3S(=O)(=O)C4=CC=CC=C4)N1C(=O)OC(C)(C)C > 782b67b22804aa36 $$$$ 160597 ROtclserve11150011262D 0 0.00000 0.000001084203 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 160597 > 39575-96-7 > C[CH]1CC(C)(C)N=C(O1)C(C)C > 8577dd76ff49e533 $$$$ 160617 ROtclserve11150011262D 0 0.00000 0.000001084214 18 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 1.8649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.9139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 160617 > 3445-76-9 > S=C1SSC(=C1)C2=CC=CC=C2 > 380208b1f2b1b0c7 $$$$ 160620 ROtclserve11150011262D 0 0.00000 0.000001084215 33 36 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 -0.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 -1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 -1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2491 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5079 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -1.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 0.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 -0.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 -2.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6875 -1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 -0.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9613 0.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 10 23 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 160620 > 33257-56-6 > O=C1N(CN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=C1C=CC=C4 > 8195032ab6062542 $$$$ 160629 ROtclserve11150011262D 0 0.00000 0.000001084221 27 28 0 0 0 0 0 0 0 0 1 V2000 5.5201 2.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 3.5194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 160629 > 23517-71-7 > CCOC1=CC=C(C=C1)N2C(=O)CSC2=S > 058dec1863523a05 $$$$ 160791 ROtclserve11150011262D 0 0.00000 0.000001084243 43 45 0 0 0 0 0 0 0 0 1 V2000 4.0032 1.6048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0032 1.6048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3122 0.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.0660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 0.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7431 0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -0.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -2.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -2.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 -3.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -4.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5500 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8809 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -2.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 1.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 1.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 0.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 2.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 1.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 2.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 3.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -1.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4518 -3.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0070 -4.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8584 -4.7261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6164 -4.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0516 -3.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9649 -2.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3825 -2.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5709 -1.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 10 13 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 15 24 2 0 0 0 0 14 17 1 0 0 0 0 18 23 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 160791 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C(N=NN3CCCC3)C(=O)NC2=O > 305f2acf77d4972f $$$$ 160792 ROtclserve11150011262D 0 0.00000 0.000001084268 38 39 0 0 0 0 0 0 0 0 1 V2000 4.9483 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -0.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -2.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 -2.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 -3.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8913 1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5823 2.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -2.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9494 -1.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 -1.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9264 -3.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 -4.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 -3.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 3.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 1.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 0.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 2 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 5 9 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 160792 > 38099-12-6 > CN(C)N=NC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O > 7ec5003674bfc1ce $$$$ 160793 ROtclserve11150011262D 0 0.00000 0.000001084293 22 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3819 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 160793 > CCCC1=NC2=C(O)N=CN=C2O1 > c701082e7192af05 $$$$ 160794 ROtclserve11150011262D 0 0.00000 0.000001084308 39 41 0 0 0 0 0 0 0 0 1 V2000 10.0621 0.6827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4723 -0.2293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7317 -0.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8638 -0.4046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0679 0.5743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3959 1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 1.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4512 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7639 -1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 -0.8149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1975 0.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 -2.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8429 -1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -0.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.2407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6813 0.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6351 -0.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3805 -0.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2879 1.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5853 1.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1787 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0649 -0.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4705 0.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3709 -1.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3431 -2.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -2.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 160794 > 53641-66-0 > CCCC1=NC2=C(O1)N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=O > 21aeb7673dc5fbc6 $$$$ 160795 ROtclserve11150011262D 0 0.00000 0.000001084333 14 14 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 160795 > NC1=C(O)N=CN=C1O > 1656ffc0e4484e39 $$$$ 160796 ROtclserve11150011262D 0 0.00000 0.000001084334 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 160796 > 10443-86-4 > [SeH]C1=NC(=NC=C1)[SeH] > e9d0028ebbcb0dd1 $$$$ 160797 ROtclserve11150011262D 0 0.00000 0.000001084336 14 14 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 160797 > 69340-97-2 > NC1=C(O)N=CN=C1O > 1656ffc0e4484e39 $$$$ 160798 ROtclserve11150011262D 0 0.00000 0.000001084337 14 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.0547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 160798 > 5082-82-6 > OC1=NC(=C2N=CSC2=N1)O > bbf884973d26a2fe $$$$ 160799 ROtclserve11150011262D 0 0.00000 0.000001084338 67 72 0 0 0 0 0 0 0 0 1 V2000 5.2250 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 -0.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3312 -0.9279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1914 -0.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9765 0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4666 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9565 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9564 2.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9365 4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 4.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 4.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 4.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6327 1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6132 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9537 2.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9147 2.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8951 2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2151 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5546 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5742 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 -1.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2933 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 -3.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -4.9748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 -2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -3.5652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -2.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -1.9551 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -1.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 0.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 0.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 4.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 5.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 5.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 4.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 2.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 1.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1031 1.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7163 3.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3046 2.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8230 1.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7530 -0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1646 0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 -3.9316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -1.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -0.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 1.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 30 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 29 38 1 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 34 61 1 0 0 0 0 37 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0 M END > 160799 > 55520-46-2 > O=C1NC(=S)C2=C(SC=N2)N1[CH]3O[CH](COC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]3OC(=O)C6=CC=CC=C6 > dfe62dbf3f6ed70f $$$$ 160800 ROtclserve11150011262D 0 0.00000 0.000001084359 67 72 0 0 0 0 0 0 0 0 1 V2000 5.2250 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 -0.2674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3312 -0.9279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1914 -0.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 0.5577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9765 0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4666 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9565 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9564 2.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9365 4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 4.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 4.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 4.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6327 1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6132 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9537 2.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9147 2.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8951 2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2151 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5546 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5742 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 -1.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2933 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 -3.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -4.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 -2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -3.5652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -2.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -1.9551 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -1.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 0.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 0.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 4.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 5.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 5.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 4.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 2.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 1.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1031 1.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7163 3.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3046 2.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8230 1.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7530 -0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1646 0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 -3.9316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -1.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -0.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 1.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 31 34 1 0 0 0 0 33 35 2 0 0 0 0 30 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 29 38 1 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 34 61 1 0 0 0 0 37 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0 M END > 160800 > 35867-92-6 > O=C1NC(=O)C2=C(SC=N2)N1[CH]3O[CH](COC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]3OC(=O)C6=CC=CC=C6 > b222c91f95774152 $$$$ 160801 ROtclserve11150011262D 0 0.00000 0.000001084377 67 72 0 0 0 0 0 0 0 0 1 V2000 7.1018 2.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 1.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 0.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2870 -0.5364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1549 -1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 -0.3610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4852 0.5509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9819 1.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9819 1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4852 0.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4785 2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4785 2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9752 3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 4.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4719 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9752 3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8744 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1871 -1.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1660 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8323 -0.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4787 -2.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8125 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1251 -4.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1041 -4.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7703 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4577 -2.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -0.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -2.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 2.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 3.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 4.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 3.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 0.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 -0.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 1.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7906 1.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5952 3.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7798 4.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1598 4.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 3.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4880 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 0.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7121 -4.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2979 -5.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3773 -3.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8707 -2.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -3.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 3.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 5.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 4.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 3.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 2.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 28 31 1 0 0 0 0 31 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 32 61 1 0 0 0 0 37 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0 M END > 160801 > 55520-49-5 > O=C1NC2=C(N=CS2)C(=O)N1[CH]3O[CH](COC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]3OC(=O)C6=CC=CC=C6 > 53046b1b2876df5a $$$$ 160802 ROtclserve11150011262D 0 0.00000 0.000001084396 37 40 0 0 0 0 0 0 0 0 2 V2000 5.5504 3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 1.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.8428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 1.1502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8083 2.1502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7550 2.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1452 1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 3.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 0.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8063 0.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 2.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 2.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7837 2.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7799 0.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 0.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 1.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 5 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M CHG 2 10 -1 11 1 M END > 160802 > CC1(C)O[CH]2[CH](OC(=C)[CH]2O1)N3C=NC4=C3N=C[N+](=C4N)[O-] > 6d10d0eeb1a4dbe3 $$$$ 160842 ROtclserve11150011262D 0 0.00000 0.00000118788 41349-35-3 53 56 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9698 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8416 -0.7827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8576 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7396 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7237 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9916 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6417 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6337 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7237 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9916 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0977 0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5771 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5605 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8576 2.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0977 2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1916 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5167 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5084 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1916 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2060 0.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3847 -1.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3686 0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2060 2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3885 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3570 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6660 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 -1.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2736 -1.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7372 -1.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2606 2.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 -0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5747 -1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5485 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8576 2.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 2.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 1.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 0.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7685 -2.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3909 -2.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0085 -2.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 1.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3498 2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7370 1.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 13 14 1 0 0 0 0 16 20 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 29 30 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 10 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 160842 > 41349-35-3 > COC1=CC2=C[N+](=C3C(=C2C=C1OC)C=CC4=C3C=C5OCOC5=C4)C.COS([O-])(=O)=O > 39b80b91d44d15c5 $$$$ 160843 ROtclserve11150011262D 0 0.00000 0.000001084423 82 87 0 0 0 0 0 0 0 0 1 V2000 11.7213 1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 0.3587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7213 -0.6413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7213 -1.6413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 -0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -1.1481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9892 -0.6413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8552 -1.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.1903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3282 -2.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -2.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1357 -2.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0712 -2.1897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5923 -3.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.6869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8641 -2.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8718 -0.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.1836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4679 -1.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6077 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2045 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -2.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8713 -2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8552 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6675 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2511 -0.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6675 0.6634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9781 1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3917 2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9809 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6736 4.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9315 2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9297 1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2511 -0.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3413 1.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 1.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1013 1.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2582 -1.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7069 -0.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -0.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5261 -0.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3207 -1.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 -2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -1.8839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 -3.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 -3.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0736 -2.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -3.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -2.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -1.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 0.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 -0.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5928 -1.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5606 -0.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5759 -3.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3742 -3.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0893 -2.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -2.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7771 0.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3786 0.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2538 1.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4567 1.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4164 -1.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2049 -1.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5328 -0.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2800 0.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7718 2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0576 1.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5464 1.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5611 -0.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 15 14 1 0 0 0 0 9 15 1 0 0 0 0 17 16 1 0 0 0 0 15 17 1 0 0 0 0 19 18 1 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 6 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 8 26 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 30 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 33 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 M END > 160843 > 14407-19-3 > C[CH]1O[CH](O[CH]2CC[C]3(C)[CH](CC[CH]4[CH]3CC[C]5(C)[CH]([CH](O)C[C]45O)C6=CC(=O)OC6)C2)[CH](O)[CH](O)[CH]1O > 5c05f2ab81ad5db4 $$$$ 160844 ROtclserve11150011262D 0 0.00000 0.000001084446 70 74 0 0 0 0 0 0 0 0 1 V2000 11.2870 -1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7870 -0.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7870 -0.8634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2034 -0.0586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2572 -0.3634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2572 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2870 -1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7870 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7870 -2.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -1.3634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 -2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -1.8702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 -1.3634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3912 -1.8634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6071 -2.9118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6717 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8641 -3.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5169 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2095 3.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4674 2.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0687 -1.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 0.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 1.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8696 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 -1.1188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2501 -2.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0970 -3.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3239 -2.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 -2.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 -1.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7941 -2.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -0.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -2.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -3.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -3.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -3.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -3.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -3.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -3.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -3.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -3.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 0.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7897 0.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 0.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3077 1.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5935 0.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 1.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 28 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > 160844 > 24404-99-7 > CCC(=O)O[CH]1C[C]2(O)[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]2(C)[CH]1C5=CC(=O)OC5 > ddfb2ac4f6eede2f $$$$ 160845 ROtclserve11150011262D 0 0.00000 0.000001084450 59 63 0 0 0 0 0 0 0 0 1 V2000 8.2572 -2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -1.3634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3912 -1.8634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 -1.3634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6151 -1.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6228 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -2.9118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6717 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8641 -3.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -0.3634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5169 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4674 2.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2095 3.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7870 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7941 -2.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -2.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -0.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -3.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -3.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -3.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -3.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -3.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -3.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -3.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -3.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 0.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7897 0.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 0.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 1.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5935 0.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 1.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3077 1.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 -2.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 -1.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 -0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 2 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 160845 > 2763-20-4 > C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)C(=CC[C]34O)C5=CC(=O)OC5 > 676b8080268bd8a9 $$$$ 160846 ROtclserve11150011262D 0 0.00000 0.000001084456 33 33 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 160846 > CCOC(=O)[C](O)(CC)C1=C(C)C=NC=C1 > c6e39ed914d0f366 $$$$ 160847 ROtclserve11150011262D 0 0.00000 0.000001084468 52 54 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.4827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -1.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -2.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -2.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -2.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 4.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 3 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 6 1 M END > 160847 > CCOC(=O)[C](O)(CC)C1=C(C)C=[N+](CC2=C(Cl)N=C3C=CC=CC3=C2)C=C1 > 0b1f96b1fde45397 $$$$ 160848 ROtclserve11150011262D 0 0.00000 0.000001084482 33 35 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.9827 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 1 14 1 M END > 160848 > 39727-39-4 > CC1=CC=[N+](CC2=C(I)N=C3C=CC=CC3=C2)C=C1 > f0ed8580586c0360 $$$$ 160849 ROtclserve11150011262D 0 0.00000 0.000001084499 34 36 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M CHG 1 6 1 M END > 160849 > 39727-42-9 > CC1=CC=[N+](CC2=C(O)N=C3C=CC=CC3=C2)C=C1 > 8a2732078aad6500 $$$$ 160850 ROtclserve11150011262D 0 0.00000 0.000001084512 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 160850 > C[CH]1CCCCN1CC(Cl)Cl > caf6d11198ae9579 $$$$ 160851 ROtclserve11150011262D 0 0.00000 0.000001084532 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.4510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 160851 > C[CH]1CCCCN1CC(Cl)(Cl)Cl > 39aa78c2929c9571 $$$$ 160852 ROtclserve11150011272D 0 0.00000 0.000001084538 45 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 4.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 2.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 1.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 0.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 0.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 17 22 1 0 0 0 0 21 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 160852 > 53129-12-7 > COC1=CC=C(CCN2C(=O)C=CC3=C2CCCC3=O)C=C1OC > e1c2df41ddf325b9 $$$$ 160853 ROtclserve11150011272D 0 0.00000 0.000001084549 29 31 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 -2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 -2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.0366 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9352 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.6763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 2.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 3.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 3.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -0.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 -2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -3.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 7 15 2 0 0 0 0 2 15 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 1 15 1 M END > 160853 > 39727-61-2 > CC1=CC2=[N+](CC3=CC=CC=C23)C(=C1)C > c66188985aa6ba23 $$$$ 160854 ROtclserve11150011272D 0 0.00000 0.000001084550 28 29 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M CHG 1 6 1 M END > 160854 > 39727-54-3 > CC1=CC=[N+](CC2=C(Cl)C=CC=C2)C=C1 > 6f2fecd9d8bfc186 $$$$ 160855 ROtclserve11150011272D 0 0.00000 0.000001084564 28 29 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 1 4 1 M END > 160855 > 16214-99-6 > CC1=C[N+](=CC=C1)CC2=CC=CC=C2 > 028d68e41360d4c8 $$$$ 160856 ROtclserve11150011272D 0 0.00000 0.000001084578 26 28 0 0 0 0 0 0 0 0 2 V2000 4.9836 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.4934 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 0.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 1.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -2.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -0.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -1.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 2.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 10 11 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 1 11 1 M END > 160856 > 39727-62-3 > CC1=C2C3=C(C[N+]2=CC=C1)C=CC=C3 > aec5da68f11e0f7c $$$$ 160857 ROtclserve11150011272D 0 0.00000 0.000001084579 31 32 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 2 8 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M CHG 1 8 1 M END > 160857 > 39727-56-5 > CC1=CC=[N+](CC2=C(Cl)C=CC=C2)C(=C1)C > 68914105d6ed6ebd $$$$ 160858 ROtclserve11150011272D 0 0.00000 0.000001084600 31 32 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M CHG 1 6 1 M END > 160858 > 39727-55-4 > CC1=CC(=C[N+](=C1)CC2=C(Cl)C=CC=C2)C > 911eeef33cb2e360 $$$$ 160859 ROtclserve11150011272D 0 0.00000 0.000001084616 55 58 0 0 0 0 0 0 0 0 2 V2000 7.2622 0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.1986 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4920 0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -2.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -3.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4911 -2.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7598 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 -2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 -2.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 0.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -0.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -1.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -2.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -4.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -4.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -3.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 -0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3691 -1.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 -3.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7215 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 3.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 2.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 1 2 1 0 0 0 0 2 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M CHG 1 2 1 M END > 160859 > 22796-30-1 > COC1=CC2=C(C=C1OC)C(=[N+](C)CC2)C=C(C3=CC=CC=C3)C4=CC=CC=C4 > 34583cfb0fc74d68 $$$$ 160860 ROtclserve11150011272D 0 0.00000 0.000001084617 56 59 0 0 0 0 0 0 0 0 1 V2000 7.2622 0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.6848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -2.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -3.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4911 -2.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7598 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 -2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 -2.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 0.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 0.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 3.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 2.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -0.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -1.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -2.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -4.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -4.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -3.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 -0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3691 -1.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 -3.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7215 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 160860 > COC1=CC2=C(C=C1OC)[CH](C=C(C3=CC=CC=C3)C4=CC=CC=C4)N(C)CC2 > a70c25223f891838 $$$$ 160861 ROtclserve11150011272D 0 0.00000 0.000001084624 36 38 0 0 0 0 0 0 0 0 1 V2000 5.5201 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 -0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 1.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 -0.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 -1.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -0.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 160861 > CC1=CC(=CC(=C1)C)C2=C(C(=O)NC2=O)C3=CC=CC=C3 > 85f67d89d84bcac7 $$$$ 160862 ROtclserve11150011272D 0 0.00000 0.000001084627 42 45 0 0 0 0 0 0 0 0 1 V2000 4.8532 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 0.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8596 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 2.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5512 -0.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2454 -0.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4493 0.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 2.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5717 3.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 1.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 160862 > N=C1N=C(NC2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4 > c8323d53073a8e09 $$$$ 160863 ROtclserve11150011272D 0 0.00000 0.000001084630 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 160863 > N#CC(=NN=NC1=CC=CC=C1)C2=CC=CC=C2 > ca8d3da94daf52bf $$$$ 160864 ROtclserve11150011272D 0 0.00000 0.000001084631 34 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 160864 > N#CC(=NN=NC1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2 > 0a4a29390c1848b7 $$$$ 160865 ROtclserve11150011272D 0 0.00000 0.000001084633 30 32 0 0 0 0 0 0 0 0 1 V2000 2.9100 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 0.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -0.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 160865 > 29704-63-0 > NC1=C(N=NN1C2=CC=CC=C2)C3=CC=CC=C3 > f88ee4e388f7c099 $$$$ 160866 ROtclserve11150011272D 0 0.00000 0.000001084635 58 62 0 0 0 0 0 0 0 0 1 V2000 9.9360 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4461 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4461 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -0.5757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9160 -2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9159 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4259 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9360 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4059 -3.2140 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5904 0.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4660 3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0660 0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -0.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8061 -1.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -2.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0459 -1.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2521 -0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 3.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 0.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 1.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8682 2.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4684 3.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0623 2.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 8 11 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 M END > 160866 > 67335-03-9 > BrC1=CC=C(C[C]2(C#N)N(C=CC3=C2C=C(OC(=O)C4=CC=CC=C4)C=C3)C(=O)C5=CC=CC=C5)C=C1 > 9492f982d8f2903b $$$$ 160867 ROtclserve11150011272D 0 0.00000 0.000001084637 31 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 160867 > 33090-81-2 > CCNC(=O)C(=O)C1=C(NC(C)=O)C=CC=C1 > d853999c181ceac3 $$$$ 160868 ROtclserve11150011272D 0 0.00000 0.000001084654 37 37 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 160868 > 33090-82-3 > CCCCNC(=O)C(=O)C1=C(NC(C)=O)C=CC=C1 > 81329749178aa721 $$$$ 160869 ROtclserve11150011272D 0 0.00000 0.000001084679 50 50 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 160869 > 33090-87-8 > CCCCNC(=O)C(=NCCCC)C1=C(NC(C)=O)C=CC=C1 > f69d10b1c2a5fe7c $$$$ 160870 ROtclserve11150011272D 0 0.00000 0.000001084691 52 54 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 -0.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1019 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 1.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7113 1.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9533 2.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0597 0.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 1.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6657 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4773 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 4 5 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 160870 > 33306-17-1 > CC(=O)NC1=C(C=CC=C1)C(=NC2CCCC2)C(=O)NC3CCCC3 > 1314bc95874677b2 $$$$ 160871 ROtclserve11150011272D 0 0.00000 0.000001084711 18 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 M END > 160871 > 17132-92-2 > N#CC1=NC2=C(C=CC=C2)N=C1C#N > ed4919172586ea02 $$$$ 160872 ROtclserve11150011272D 0 0.00000 0.000001084712 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 160872 > 5167-09-9 > ClCC[CH]1CNCCN1 > 2952f81c3a7e95b9 $$$$ 160873 ROtclserve11150011272D 0 0.00000 0.000001084733 24 25 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 1.8548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0654 1.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 3.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 7 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 160873 > [O-][N+](=O)C1=CC=CC(=C1)C=NN2C=NNC2=S > 0dd54bc701100967 $$$$ 160874 ROtclserve11150011272D 0 0.00000 0.000001084737 23 23 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 160874 > 53135-24-3 > CCOC(=O)C1=C(O)N=C(C)N=C1 > d8c1ddb77fea38fa $$$$ 160875 ROtclserve11150011272D 0 0.00000 0.000001084747 29 29 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 160875 > COC(=O)NC1=CC=C(N)C(=N1)NC(=O)OC > 0ce95623bff13c26 $$$$ 160876 ROtclserve11150011272D 0 0.00000 0.000001084750 47 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 2 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 160876 > CCCCOC(=O)NC1=CC=C(N)C(=N1)NC(=O)OCCCC > 209a1a96521ca8eb $$$$ 160877 ROtclserve11150011272D 0 0.00000 0.000001084756 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 9 11 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 160877 > 90772-69-3 > CC(=O)C1=C(OCC(O)=O)C=C(Br)C=C1 > 598cc90662cd5494 $$$$ 160879 ROtclserve11150011272D 0 0.00000 0.000001084776 64 71 0 0 0 0 0 0 0 0 1 V2000 7.1512 -3.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 -0.9324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9448 -1.0752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0261 -0.7542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0502 0.2244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9482 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8200 0.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6642 1.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6642 3.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 3.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -0.7438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1724 -1.2332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5088 -2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 2.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 3.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9835 0.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5352 -0.3017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5349 -0.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 -1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -3.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -4.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -1.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2011 2.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9742 3.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2011 4.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3542 4.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 4.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 -1.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6963 -1.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 -2.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 0.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 4.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3357 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 0.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8317 -0.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 -4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -3.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -3.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -1.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6826 2.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 20 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 6 18 1 0 0 0 0 17 24 2 0 0 0 0 15 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 3 30 1 0 0 0 0 31 32 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 35 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 33 40 1 0 0 0 0 40 41 1 0 0 0 0 29 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 14 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 39 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 M END > 160879 > 21884-44-6 > CC1=CC(=C2C(=O)C3=C(O)[CH]4[CH](O)[CH]5[CH]6[CH](O)[CH](C(=C7C(=O)C8=C(C(=C(C)C=C8O)O)C(=O)[C]467)O)[C]35C(=O)C2=C1O)O > f1508497b5da7568 $$$$ 160880 ROtclserve11150011272D 0 0.00000 0.000001084779 62 69 0 0 0 0 0 0 0 0 1 V2000 7.1512 -3.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 -1.5810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9448 -1.7238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0261 -1.4029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0502 -0.4243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9482 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8200 -0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6642 3.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 3.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -1.3924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1724 -1.8818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5088 -2.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 1.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 3.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9835 -0.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5352 -0.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5349 -0.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 -0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 0.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -3.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -3.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 1.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 -2.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -2.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3351 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9742 2.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2011 3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3542 3.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 3.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 -1.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6963 -2.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 -2.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -0.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 3.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3357 0.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 -0.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8317 -1.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -3.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -4.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -4.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -4.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 0.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6826 1.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 6 17 1 0 0 0 0 16 23 2 0 0 0 0 14 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 2 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 28 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 M END > 160880 > 23537-16-8 > CC1=CC(=C2C(=O)C3=C(O)[CH]4[CH](O)[CH]5[CH]6[CH](O)[CH](C(=C7C(=O)C8=C(C=C(C)C=C8O)C(=O)[C]467)O)[C]35C(=O)C2=C1)O > 4a1d72f2a284d581 $$$$ 160881 ROtclserve11150011272D 0 0.00000 0.000001084782 86 90 0 0 0 0 0 0 0 0 1 V2000 8.9019 -1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -1.1051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4672 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0191 0.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9251 0.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8689 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8689 2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 2.5712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9940 2.0143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1185 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9136 3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7950 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0191 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.1119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0430 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0430 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4269 -2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3768 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6793 -2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0498 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5512 1.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0780 0.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4798 1.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4798 1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0780 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3841 2.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9832 2.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 3.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 2.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8189 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5335 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9064 4.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 3.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4891 -0.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3343 -0.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1008 0.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1342 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5360 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6145 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4127 -1.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 0.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 1.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -4.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -3.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -3.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -4.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -3.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -3.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 2 0 0 0 0 21 20 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 21 32 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 M END > 160881 > 863-76-3 > C[CH]1CC[C]2(C)CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](OC(C)=O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C > 3c84dd8b90d538d8 $$$$ 160882 ROtclserve11150011272D 0 0.00000 0.000001084786 33 33 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 5 18 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 2 1 1 8 -1 M END > 160882 > 72709-61-6 > CC(=O)C([CH](C[N+]([O-])=O)C1=CC=CC=C1)C(C)=O > 0c468fe5228b8f0e $$$$ 160883 ROtclserve11150011272D 0 0.00000 0.000001084799 47 49 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 2 6 1 8 -1 M END > 160883 > [O-][N+](=O)C[CH](C(C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3 > 65c7133eb91b3fba $$$$ 160884 ROtclserve11150011272D 0 0.00000 0.000001084819 34 35 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M CHG 2 3 1 19 -1 M END > 160884 > [O-][N+](=O)C[CH](C1C(=O)CCCC1=O)C2=CC=CC=C2 > b04fb0665d8795d0 $$$$ 160885 ROtclserve11150011272D 0 0.00000 0.000001084836 32 33 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 9 12 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 3 1 19 -1 M END > 160885 > 60016-56-0 > [O-][N+](=O)C[CH](NC1=CC=C(Br)C=C1)C2=CC=CC=C2 > fa2bc45c90b99c70 $$$$ 160886 ROtclserve11150011272D 0 0.00000 0.000001084843 31 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 15 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 160886 > 20285-56-7 > CC1(C)NC(=N)NC(=N)N1C2=C(Cl)C=C(Cl)C(=C2)Cl > d25582d1bb8d6e3c $$$$ 160887 ROtclserve11150011272D 0 0.00000 0.000001084846 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 5 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 160887 > CC(=O)COC1=CC=C(C=C1)C(Cl)=O > 771d0c8b29103dbb $$$$ 160888 ROtclserve11150011272D 0 0.00000 0.000001084871 35 36 0 0 0 0 0 0 0 0 1 V2000 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 160888 > 20285-47-6 > COC1=C(C=CC=C1)N2C(=N)NC(=N)NC2(C)C > cd2d3317a51413a1 $$$$ 160889 ROtclserve11150011272D 0 0.00000 0.000001084873 49 51 0 0 0 0 0 0 0 0 1 V2000 5.9641 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9641 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 4.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 1.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -0.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -0.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -0.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 160889 > C[C]1(CCCC2=CC=C(N)C=C2)NC(=N)NC(=N)N1C3=CC=CC=C3 > bfbdb2d2197bc5c5 $$$$ 160890 ROtclserve11150011272D 0 0.00000 0.000001084881 46 47 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M CHG 6 9 1 11 -1 14 1 16 -1 23 1 25 -1 M END > 160890 > 16956-70-0 > CC(CCCOC1=C(C=CC=C1)[N+]([O-])=O)=NNC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O > b0efdb9fcb81ea7d $$$$ 160891 ROtclserve11150011272D 0 0.00000 0.000001084893 31 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 160891 > 3932-29-4 > CC1(C)NC(=N)NC(=N)N1C2=C(F)C=CC=C2 > 0baa08e70e63bd5a $$$$ 160892 ROtclserve11150011272D 0 0.00000 0.000001084895 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 160892 > 1931-17-5 > CC1(C)NC(=N)NC(=N)N1C2=CC=CC=C2 > 3fdf448b97d19738 $$$$ 160893 ROtclserve11150011272D 0 0.00000 0.000001084896 31 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 160893 > 20285-54-5 > CC1(C)NC(=N)NC(=N)N1C2=C(Cl)C=CC(=C2)Cl > d0abde2a792b65ce $$$$ 160894 ROtclserve11150011272D 0 0.00000 0.000001084897 44 46 0 0 0 0 0 0 0 0 1 V2000 4.9641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 160894 > 15483-02-0 > C[C]1(CCC2=CC=CC=C2)NC(=N)NC(=N)N1C3=CC=CC=C3 > 6afcd7d915680714 $$$$ 160895 ROtclserve11150011272D 0 0.00000 0.000001084908 45 46 0 0 0 0 0 0 0 0 1 V2000 7.2321 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 1.0670 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 5.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 5.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 3.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 0.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 -0.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 0.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3397 0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 160895 > CC1(CCCOC2=C(NC(=O)CBr)C=CC=C2)NC(=N)NC(=N)N1 > 7bcf43b1e18d346f $$$$ 160896 ROtclserve11150011272D 0 0.00000 0.000001084911 50 52 0 0 0 0 0 0 0 0 2 V2000 5.9641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9641 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4641 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.0670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4641 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 0.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -0.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 3.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 5.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 5.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 2 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 160896 > C[C]1(CCCOC2=C(C=CC=C2)[N+]([O-])=O)NC(=N)NC(=N)N1C3=CC=CC=C3 > ee048d7022dd8403 $$$$ 160897 ROtclserve11150011272D 0 0.00000 0.000001084917 39 40 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 5.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 3.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5422 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 4 2 1 24 1 26 -1 27 -1 M END > 160897 > [O-][N+](=O)C1=CC(=C(NN=CCNC2=CC=C(C=C2)S(F)(=O)=O)C=C1)[N+]([O-])=O > b54ab4dad14209d4 $$$$ 160898 ROtclserve11150011272D 0 0.00000 0.000001084919 37 38 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 160898 > NC1=C(OCCCC2=CC=CC=C2)C=CC=C1C(O)=O > f6404a8698b8be6c $$$$ 160899 ROtclserve11150011272D 0 0.00000 0.000001084925 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 160899 > NC1=CC=C(OCCC2=CC=CC=C2)C=C1C(O)=O > d77f984c27777383 $$$$ 160900 ROtclserve11150011272D 0 0.00000 0.00000118845 999-99-9 36 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 16 20 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 160900 > 999-99-9 > CCS(O)(=O)=O.NC(=N)NC(=N)NC1=CC(=C(Cl)C=C1)Cl > 2e5045285b9cb1cf $$$$ 160901 ROtclserve11150011272D 0 0.00000 0.000001084953 44 46 0 0 0 0 0 0 0 0 1 V2000 4.9641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 160901 > 15483-13-3 > C[C]1(CCC2=CC=CC=C2)NC(=N)NC(=N)N1C3=CC=CC=C3 > 6afcd7d915680714 $$$$ 160902 ROtclserve11150011272D 0 0.00000 0.000001084964 53 55 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 160902 > 20285-57-8 > CC1(C)NC(=N)NC(=N)N1C2=C(Cl)C=C(CCCCC3=CC=CC=C3)C=C2 > fb5c1774ae9b77dd $$$$ 160903 ROtclserve11150011272D 0 0.00000 0.000001084968 55 57 0 0 0 0 0 0 0 0 1 V2000 5.9641 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9641 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 3.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 5.8301 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -0.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -1.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -1.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -2.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 5.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 4.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 3.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 4.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 2 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 6 13 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 160903 > C[C]1(CCCC2=CC=C(NCCBr)C=C2)NC(=N)NC(=N)N1C3=CC=CC=C3 > 643bd91b3c8a038d $$$$ 160904 ROtclserve11150011272D 0 0.00000 0.000001084979 24 23 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9673 1.9239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1013 1.4239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2353 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9103 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6013 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1013 0.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 0.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4767 -0.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2203 0.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5365 -1.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 -1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2369 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 -0.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 11 17 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 2 10 -1 11 1 M END > 160904 > 90980-03-3 > CS(O)(=O)=O.[O-][N+](=O)N1CCNC1=N > aaf702354384f48b $$$$ 160905 ROtclserve11150011272D 0 0.00000 0.000001084980 21 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 160905 > NC(=N)NCCNN(O)O > 452be1ac80083850 $$$$ 160906 ROtclserve11150011272D 0 0.00000 0.000001085005 26 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 4 8 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 160906 > 89168-16-1 > CS(=O)(=O)OCCNC(=N)NN(O)O > 1967c6b85450ca82 $$$$ 160907 ROtclserve11150011272D 0 0.00000 0.000001085021 17 17 0 0 0 0 0 0 0 0 1 V2000 4.3660 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 160907 > 39197-58-5 > ON(O)NC(=N)N1CC1 > cd1fc523b8ecd798 $$$$ 160908 ROtclserve11150011272D 0 0.00000 0.000001085031 32 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 2 0 0 0 0 8 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 160908 > CS(=O)(=O)OCCNC(NN(O)O)=NS(C)(=O)=O > 409f0ea7ee835679 $$$$ 160909 ROtclserve11150011272D 0 0.00000 0.000001085052 51 53 0 0 0 0 0 0 0 0 1 V2000 4.9483 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -3.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.2307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8913 0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.3082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1701 2.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 2.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 3.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 4.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3183 3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3128 3.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9006 3.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7305 2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.3082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2733 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -2.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -0.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 2.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 2.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 4.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2760 4.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4022 3.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2650 4.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3990 4.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9827 1.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 2.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 10 2 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 15 26 2 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 10 28 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 160909 > 38559-66-9 > COC1=CC=C(OCC(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)C=C1 > 2514f22df8822ff6 $$$$ 160910 ROtclserve11150011272D 0 0.00000 0.000001085072 58 61 0 0 0 0 0 0 0 0 1 V2000 4.0823 -0.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0823 -1.9352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 0.6037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1701 1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 2.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 3.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 2.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 3.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3183 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3128 2.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9006 3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8951 3.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4829 3.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0761 4.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0816 4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4938 4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7305 1.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.6037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.4352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -1.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 0.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 1.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 1.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 1.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 4.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2760 3.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1473 2.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0995 3.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 5.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8295 5.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8772 4.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9827 1.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 1.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 0.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -4.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -4.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -3.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 1 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 160910 > 38559-76-1 > CC1=CN([CH]2C[CH](O)[CH](COC(=O)COC3=CC=C(OC4=CC=CC=C4)C=C3)O2)C(=O)NC1=O > 1a56059001eb1bfa $$$$ 160911 ROtclserve11150011272D 0 0.00000 0.000001085095 47 49 0 0 0 0 0 0 0 0 1 V2000 4.0823 -0.5829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0823 -1.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 0.9559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1701 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 1.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 3.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 3.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 3.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 4.5829 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3183 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3128 2.7558 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7305 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.9559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2733 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -3.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -0.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 2.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 1.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 2.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 4.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9827 1.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 1.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -0.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -4.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -3.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 160911 > 38559-63-6 > CC1=CN([CH]2C[CH](O)[CH](COC(=O)COC3=CC(=C(Cl)C=C3)Cl)O2)C(=O)NC1=O > 12c134b5a48bf4f1 $$$$ 160912 ROtclserve11150011272D 0 0.00000 0.000001085116 58 61 0 0 0 0 0 0 0 0 1 V2000 4.0823 -0.2307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 -1.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.3082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1701 2.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 2.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 3.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7305 2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3183 3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 4.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1372 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1317 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5385 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5330 0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1208 1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7141 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7195 2.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.3082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2733 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -3.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -0.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 2.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 2.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 2.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9349 3.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2760 4.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 4.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1741 -0.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7852 -0.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7374 1.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0785 2.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4674 2.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -2.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 1 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 160912 > 38559-75-0 > CC1=CN([CH]2C[CH](O)[CH](COC(=O)COC3=CC(=CC=C3)OC4=CC=CC=C4)O2)C(=O)NC1=O > cd246751ad51a210 $$$$ 160913 ROtclserve11150011272D 0 0.00000 0.000001085141 47 49 0 0 0 0 0 0 0 0 1 V2000 4.0823 -0.5829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 -1.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 0.9559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1701 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 1.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 3.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 3.1739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 3.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3183 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3128 2.7558 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7305 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 4.5829 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.9559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -3.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -0.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 2.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 1.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 2.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 4.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9827 1.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 1.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -0.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -4.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -3.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 160913 > 38559-71-6 > CC1=CN([CH]2C[CH](O)[CH](COC(=O)CSC3=CC(=C(Cl)C=C3)Cl)O2)C(=O)NC1=O > 387bd2a1fcea114d $$$$ 160914 ROtclserve11150011272D 0 0.00000 0.000001085163 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 160914 > 20209-80-7 > NC1=CC=C(CNC(=O)COC2=CC(=CC=C2)Cl)C=C1 > b2d89f73bf464961 $$$$ 160915 ROtclserve11150011272D 0 0.00000 0.000001085173 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 160915 > 20209-82-9 > NC1=CC=CC(=C1)CNC(=O)COC2=CC(=CC=C2)Cl > 0d96617d77b49b7e $$$$ 160916 ROtclserve11150011272D 0 0.00000 0.000001085186 49 51 0 0 0 0 0 0 0 0 2 V2000 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 11 25 2 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 9 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 1 29 1 0 0 0 0 2 30 2 0 0 0 0 2 31 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M CHG 1 9 1 M END > 160916 > FS(=O)(=O)C1=CC=C(C[N+]2=CC=C(CNC(=O)COC3=CC(=C(Cl)C=C3)Cl)C=C2)C=C1 > 55ff382a9761f6c2 $$$$ 160917 ROtclserve11150011272D 0 0.00000 0.000001085197 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 160917 > 20213-38-1 > NC1=C(CNC(=O)COC2=CC(=CC=C2)Cl)C=CC=C1 > 96323f357f2f089a $$$$ 160918 ROtclserve11150011272D 0 0.00000 0.000001085206 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 160918 > 5804-73-9 > COC1=C(C=C(NC(C)=O)C=C1)S(Cl)(=O)=O > 0111d7f23ba95a54 $$$$ 160919 ROtclserve11150011272D 0 0.00000 0.000001085216 47 50 0 0 0 0 0 0 0 0 1 V2000 4.9889 3.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 -0.4446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -0.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4519 -0.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8819 -2.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0719 -3.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4519 -3.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 19 29 2 0 0 0 0 10 30 2 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 160919 > 20213-42-7 > ClC1=CC=CC(=C1)OCC(=O)NC2=CC=CC(=C2)CN3C(=O)C4=C(C=CC=C4)C3=O > 9062e838d34bc13e $$$$ 160920 ROtclserve11150011272D 0 0.00000 0.000001085227 24 24 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 8 1 11 -1 M END > 160920 > 38426-11-8 > [O-][N+](=O)C1=CC=C(CNC(=O)CCl)C=C1 > 554102b397a311ae $$$$ 160921 ROtclserve11150011272D 0 0.00000 0.000001085251 34 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 160921 > CC(C)(C)COC(=O)COC1=CC(=C(Cl)C=C1)Cl > 6e76342060ec00bf $$$$ 160922 ROtclserve11150011272D 0 0.00000 0.000001085260 21 21 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 160922 > 17329-87-2 > [O-][N+](=O)C1=CC=C(NC(=O)CCl)C=C1 > 05b8abed51843b9b $$$$ 160923 ROtclserve11150011272D 0 0.00000 0.000001085264 36 37 0 0 0 0 0 0 0 0 1 V2000 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 2 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 160923 > 20745-71-5 > COC(=O)C1=C(OCC(=O)NC2=CC=CC=C2)C=C(Cl)C=C1 > 5c19281859ad8837 $$$$ 160924 ROtclserve11150011272D 0 0.00000 0.000001085280 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 160924 > 25288-48-6 > ClC1=CC=CC(=C1)OCC(=O)NC2=CC=CN=C2 > a006083030991f28 $$$$ 160925 ROtclserve11150011272D 0 0.00000 0.000001085305 45 47 0 0 0 0 0 0 0 0 1 V2000 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -3.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -3.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 5 19 2 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 9 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 160925 > 24727-45-5 > COC(=O)C1=C(OCC(=O)NCC2=CC=C(Cl)C=C2)C=C3C=CC=CC3=C1 > 1f2d977046448963 $$$$ 160926 ROtclserve11150011272D 0 0.00000 0.000001085317 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 20 29 1 0 0 0 0 M END > 160926 > 25288-51-1 > ClC1=CC(=C(OCC(=O)NC2=CC=CN=C2)C(=C1)Cl)Cl > a05d6650fd8f7a38 $$$$ 160927 ROtclserve11150011272D 0 0.00000 0.000001085342 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 160927 > 5221-39-6 > O=C(CC1=CC=CC=C1)NC2=CC=CN=C2 > 13cdf8c11c462486 $$$$ 160928 ROtclserve11150011272D 0 0.00000 0.000001085363 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 160928 > 781-88-4 > COC1=C(C=C(NC(C)=O)C=C1)S(F)(=O)=O > 49c666e0a6ea0130 $$$$ 160929 ROtclserve11150011272D 0 0.00000 0.000001085373 31 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 3 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 160929 > 20213-41-6 > ClC1=CC=CC(=C1)OCC(=O)NC2=CC(=CC=C2)C#N > b9e6029dd803dce3 $$$$ 160930 ROtclserve11150011272D 0 0.00000 0.000001085398 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 160930 > 25288-09-9 > ClC1=CC=C(OCC(=O)NC2=CC=CN=C2)C=C1 > b39d16574775b6d6 $$$$ 160931 ROtclserve11150011272D 0 0.00000 0.000001085413 25 25 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 160931 > 21456-12-2 > COC(=O)C1=C(OCC(O)=O)C=CC(=C1)Cl > 7ff1f7f55ec1bcec $$$$ 160932 ROtclserve11150011272D 0 0.00000 0.000001085438 38 39 0 0 0 0 0 0 0 0 2 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > 160932 > 21447-08-5 > OC(=O)C1=C(OCC(=O)NCC2=CC=C(C=C2)[N+]([O-])=O)C=CC(=C1)Cl > 4cea2631ed5b30e5 $$$$ 160933 ROtclserve11150011272D 0 0.00000 0.000001085449 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 160933 > 63361-56-8 > C(NCC1=CC=CN=C1)C2=CC=CC=C2 > 597b02ee96607e38 $$$$ 160934 ROtclserve11150011272D 0 0.00000 0.00000118879 999-99-9 53 56 0 0 0 0 0 0 0 0 1 V2000 4.9631 -0.0193 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 -0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 -1.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -2.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 2.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1772 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1675 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 -0.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 0.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 0.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -1.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 -1.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 0.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 1.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5527 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -2.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 -2.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8764 2.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 3.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -0.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -3.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 3.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 0.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1587 -0.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9449 2.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5492 1.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 15 22 2 0 0 0 0 17 23 2 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 160934 > 999-99-9 > O=C(CP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)NC4=CC=CC=C4 > ff4e79a40969a9f3 $$$$ 160935 ROtclserve11150011272D 0 0.00000 0.000001085474 45 47 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 20 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 21 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 160935 > ClC1=C(Cl)C=C(OCC(=O)N(CC2=CC=CC=C2)CC3=CC=CN=C3)C=C1 > 997d52a7a97b7008 $$$$ 160936 ROtclserve11150011272D 0 0.00000 0.000001085478 19 19 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 160936 > 26177-43-5 > NCC1=CC(=CC=C1)[N+]([O-])=O > 51fdadebe451226d $$$$ 160937 ROtclserve11150011272D 0 0.00000 0.000001085483 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 160937 > 21897-04-1 > ClC1=C(Cl)C=C(OCC(=O)NC2=CC=CN=C2)C=C1 > 00cde89e5d9fc227 $$$$ 160938 ROtclserve11150011272D 0 0.00000 0.000001085508 38 39 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > 160938 > 21447-10-9 > COC(=O)C1=C(OCC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=CC(=C1)Cl > c50b691bd792ea0b $$$$ 160939 ROtclserve11150011272D 0 0.00000 0.000001085513 36 37 0 0 0 0 0 0 0 0 1 V2000 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 2 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 160939 > 20745-70-4 > COC(=O)C1=C(OCC(=O)NC2=CC=CC=C2)C=CC(=C1)Br > a80e9e00bb0c81c1 $$$$ 160940 ROtclserve11150011272D 0 0.00000 0.000001085530 41 42 0 0 0 0 0 0 0 0 2 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 160940 > 21456-13-3 > COC(=O)C1=C(OCC(=O)NCC2=CC=C(C=C2)[N+]([O-])=O)C=CC(=C1)Cl > b325c15d08bf427e $$$$ 160941 ROtclserve11150011272D 0 0.00000 0.000001085538 39 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 6 20 2 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 160941 > CCOC(=O)C1=CC=C(OCC(=O)NC2=CC=CC=C2)C=C1 > c796c11a49fc14af $$$$ 160942 ROtclserve11150011272D 0 0.00000 0.000001085544 36 37 0 0 0 0 0 0 0 0 1 V2000 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 2 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 160942 > 20745-69-1 > COC(=O)C1=C(OCC(=O)NC2=CC=CC=C2)C=CC(=C1)Cl > 31a4a318fe301ccb $$$$ 160943 ROtclserve11150011272D 0 0.00000 0.000001085558 47 50 0 0 0 0 0 0 0 0 1 V2000 4.9889 4.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 3.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -3.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -4.7747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -3.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 3.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 3.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 2.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 1.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -0.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 1.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -1.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -1.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 -3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -4.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3819 -3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -1.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 19 29 2 0 0 0 0 10 30 2 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 160943 > 20209-76-1 > ClC1=CC=CC(=C1)OCC(=O)NC2=CC=C(CN3C(=O)C4=C(C=CC=C4)C3=O)C=C2 > c468cba325d90719 $$$$ 160944 ROtclserve11150011272D 0 0.00000 0.000001085569 53 55 0 0 0 0 0 0 0 0 1 V2000 9.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7953 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9893 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8783 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6383 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 2 0 0 0 0 19 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 17 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 7 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 25 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 160944 > COC(=O)C1=C(OCC(=O)NC2=CC(=CC=C2)NC(=O)C3=CC=CC(=C3)S(F)(=O)=O)C=CC(=C1)Cl > 5af10ed0cf4ca1d8 $$$$ 160945 ROtclserve11150011272D 0 0.00000 0.000001085573 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 160945 > CC1=CC=C(C=C1)S(=O)(=O)N[CH](CC2=CC=CC=C2)C(=O)NCC3=CC=CN=C3 > 1b957188f464f798 $$$$ 160946 ROtclserve11150011272D 0 0.00000 0.000001085598 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 160946 > 20209-75-0 > NCC1=CC=C(NC(=O)COC2=CC(=CC=C2)Cl)C=C1 > 1ae501b17c1d5a83 $$$$ 160947 ROtclserve11150011272D 0 0.00000 0.000001085617 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 160947 > NC1=CC=C(NC(=O)COC2=CC(=CC=C2)Cl)C=C1 > e85ce40a413368a6 $$$$ 160948 ROtclserve11150011272D 0 0.00000 0.000001085631 35 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 160948 > 25288-52-2 > O=C(COC1=CC2=C(C=CC=C2)C=C1)NC3=CC=CN=C3 > 92f3aa178d6b46cc $$$$ 160949 ROtclserve11150011272D 0 0.00000 0.000001085656 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 160949 > 25288-49-7 > ClC1=CC(=C(OCC(=O)NC2=CC=CN=C2)C=C1)Cl > b0592d2e74d93c55 $$$$ 160950 ROtclserve11150011272D 0 0.00000 0.000001085674 20 20 0 0 0 0 0 0 0 0 1 V2000 3.0878 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.9139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 4 11 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 160950 > 17574-13-9 > CC(=O)NNC1=NC(=CS1)C > e0ebe1fa8dc5d90b $$$$ 160951 ROtclserve11150011272D 0 0.00000 0.000001085676 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 160951 > 6426-90-0 > NC(=O)CC1=CC(=NC(=N1)O)O > abec386b73d8cd95 $$$$ 160952 ROtclserve11150011272D 0 0.00000 0.000001085687 18 18 0 0 0 0 0 0 0 0 1 V2000 5.3692 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -1.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 -0.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -0.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 4 7 2 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 160952 > 4651-97-2 > CC1=CSC(=C1C(N)=O)N > 62bf967c4610ee7c $$$$ 160953 ROtclserve11150011272D 0 0.00000 0.00000118898 999-99-9 25 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1500 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0160 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1500 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3409 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9590 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6500 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6130 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5529 1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0160 2.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7513 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2855 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0144 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 160953 > 999-99-9 > OC(=O)C=CC(O)=O.C=CC1=CNC=N1 > 5ebb632fe7b2df83 $$$$ 160954 ROtclserve11150011272D 0 0.00000 0.00000118899 35361-20-7 29 28 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0902 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8223 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0902 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 7 8 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 160954 > 35361-20-7 > OC(=O)C=CC(O)=O.C=CN1CCCC1=O > e6d1cb10888e36f3 $$$$ 161052 ROtclserve11150011272D 0 0.00000 0.000001085693 25 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 161052 > 5221-40-9 > O=C(NC1=CC=CN=C1)C2=CC=CC=C2 > c532418db4c3ee8f $$$$ 161053 ROtclserve11150011272D 0 0.00000 0.000001085695 39 40 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 161053 > 24727-46-6 > COC(=O)C1=C(OCC(=O)NCC2=CC=C(Cl)C=C2)C=CC(=C1)Cl > f911100cd4aa9f83 $$$$ 161054 ROtclserve11150011272D 0 0.00000 0.000001085700 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 161054 > [O-][N+](=O)C1=C(OCC(=O)NC2=CC=CN=C2)C=CC=C1 > 764d6a8c1378d941 $$$$ 161055 ROtclserve11150011272D 0 0.00000 0.000001085713 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 161055 > 25288-50-0 > ClC1=CC=CC(=C1Cl)OCC(=O)NC2=CC=CN=C2 > bec7c1b8777952b0 $$$$ 161056 ROtclserve11150011272D 0 0.00000 0.000001085733 34 35 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 161056 > 24727-18-2 > NS(=O)(=O)C1=CC=C(NC(=O)OC2=CC=C(C=C2)[N+]([O-])=O)C=C1 > 8574aba8deaef25c $$$$ 161057 ROtclserve11150011272D 0 0.00000 0.000001085736 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 17 20 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 161057 > 21897-03-0 > ClC1=C(Cl)C=C(OCC(=O)NCC2=CC=NC=C2)C=C1 > 1a23bfd17c5d3841 $$$$ 161058 ROtclserve11150011272D 0 0.00000 0.000001085749 36 37 0 0 0 0 0 0 0 0 1 V2000 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 18 2 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 161058 > 20745-68-0 > COC(=O)C1=CC=CC(=C1)OCC(=O)NC2=CC=CC=C2 > 9a85585ecaa45bf5 $$$$ 161059 ROtclserve11150011272D 0 0.00000 0.000001085771 31 32 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 8 1 11 -1 M END > 161059 > 60521-02-0 > [O-][N+](=O)C1=CC=C(OCC(=O)NC2=CC=CN=C2)C=C1 > 415669cab170b57c $$$$ 161060 ROtclserve11150011272D 0 0.00000 0.000001085784 35 36 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 161060 > 20209-79-4 > [O-][N+](=O)C1=CC=C(CNC(=O)COC2=CC(=CC=C2)Cl)C=C1 > 8e2de0c8835229d8 $$$$ 161061 ROtclserve11150011272D 0 0.00000 0.000001085793 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 161061 > CC1=C(OC(=O)NC2=CC(=C(C=C2)C(O)=O)O)C=CC=C1 > 73e5388e5de12b9c $$$$ 161062 ROtclserve11150011272D 0 0.00000 0.000001085795 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 161062 > NC1=NC(=C(CCCCC2=CC=CC=C2)C=N1)O > 1eea9748d6ab25e4 $$$$ 161063 ROtclserve11150011272D 0 0.00000 0.000001085820 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 161063 > 4113-98-8 > CCOC(=O)CN1C=CC(=O)NC1=O > 056b0ed3fbf39fc8 $$$$ 161064 ROtclserve11150011272D 0 0.00000 0.000001085845 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 161064 > NC1=NC(=C(CCCOC2=CC=CC=C2)C=N1)O > 245315ae22389e96 $$$$ 161065 ROtclserve11150011272D 0 0.00000 0.000001085870 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 161065 > CC1=CC=C(OC(=O)NC2=CC(=C(C=C2)C(O)=O)O)C=C1 > c5b65a67e946866f $$$$ 161066 ROtclserve11150011272D 0 0.00000 0.000001085872 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 161066 > 4113-90-0 > CCOC(=O)CNC(=O)CN1C=CC(=O)NC1=O > fb96b9d37bc9398e $$$$ 161067 ROtclserve11150011272D 0 0.00000 0.000001085880 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 6 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 161067 > O=C1NC(=O)[CH](CCCCCN2C=CC(=O)NC2=O)C=C1 > 1a360a57c293ae36 $$$$ 161068 ROtclserve11150011272D 0 0.00000 0.000001085887 50 52 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 2 17 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 161068 > 4113-94-4 > COC(=O)C1=CC=C(CN2C=CC(=O)N(CC3=CC=C(C=C3)C(=O)OC)C2=O)C=C1 > 83717c0f503907a3 $$$$ 161069 ROtclserve11150011272D 0 0.00000 0.000001085894 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 161069 > 4114-04-9 > OC(=O)C1=CC=C(CN2C=CC(=O)NC2=O)C=C1 > fd7ab1b324a24b41 $$$$ 161070 ROtclserve11150011272D 0 0.00000 0.000001085911 44 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 2 16 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 161070 > 4113-96-6 > OC(=O)C1=CC=C(CN2C=CC(=O)N(CC3=CC=C(C=C3)C(O)=O)C2=O)C=C1 > aa973a1f66c667a9 $$$$ 161071 ROtclserve11150011272D 0 0.00000 0.000001085927 42 43 0 0 0 0 0 0 0 0 2 V2000 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M CHG 2 17 1 23 -1 M END > 161071 > 4337-23-9 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)OCCCCCN2C=CC(=O)NC2=O > 6c36cfeb856ae5b8 $$$$ 161072 ROtclserve11150011272D 0 0.00000 0.000001085933 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 161072 > 4113-88-6 > OC(=O)C1=CC=C(NC(=O)CN2C=CC(=O)NC2=O)C=C1 > d8b2125a8d5ad9a4 $$$$ 161073 ROtclserve11150011272D 0 0.00000 0.000001085947 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 17 20 1 0 0 0 0 9 21 2 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 161073 > COC(=O)C1=C(O)C=C(NC(=O)CN2C=CC(=O)NC2=O)C=C1 > 95f4b5c57c5de809 $$$$ 161074 ROtclserve11150011272D 0 0.00000 0.000001085958 36 37 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 161074 > COC(=O)C1=C(OC(=O)C2=CC=CC=C2)C=CC(=C1)C(C)=O > 2f39ea595993d1f3 $$$$ 161075 ROtclserve11150011272D 0 0.00000 0.000001085965 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 4 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 161075 > CCN(CC)C(=O)NC1=CC(=C(O)C=C1)C(O)=O > a5a2d6a35e75a8b8 $$$$ 161076 ROtclserve11150011272D 0 0.00000 0.000001085985 27 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 161076 > COC(=O)NC1=CC=CC(=C1)NC(=O)C(O)=O > e51b12f9b5a16bbd $$$$ 161077 ROtclserve11150011272D 0 0.00000 0.000001085999 35 38 0 0 0 0 0 0 0 0 1 V2000 8.9942 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.7637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1282 -0.2363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2622 -0.7363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3961 -0.2363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5022 -0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.2571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.7637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2622 1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -1.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6142 2.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3742 2.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 0.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7482 -0.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 -1.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 0.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 0.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -2.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 1.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 1.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 1.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 4 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 161077 > 67226-04-4 > CO[CH]1O[CH]2CO[CH](O[CH]2[CH]3O[CH]13)C4=CC=CC=C4 > 0bce8f110abade01 $$$$ 161078 ROtclserve11150011272D 0 0.00000 0.000001086007 31 32 0 0 0 0 0 0 0 0 2 V2000 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 1 20 2 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 2 1 21 -1 M END > 161078 > 24892-97-5 > [O-][N+](=O)C1=CC=CC(=C1)C=CC2=CC=C(C=C2)S(F)(=O)=O > 2ea6297e32fa1650 $$$$ 161079 ROtclserve11150011272D 0 0.00000 0.000001086019 35 36 0 0 0 0 0 0 0 0 2 V2000 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2520 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 1 22 2 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 2 1 23 -1 M END > 161079 > 31185-40-7 > [O-][N+](=O)C1=CC=CC(=C1)OCCOC2=CC=C(C=C2)S(F)(=O)=O > 6fc74e19039ecbb4 $$$$ 161080 ROtclserve11150011272D 0 0.00000 0.000001086024 49 50 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > 161080 > [O-][N+](=O)C1=CC(=C(OCCCCNC(=O)NC2CCCCC2)C=C1)Cl > f33d50b1f104eac6 $$$$ 161081 ROtclserve11150011272D 0 0.00000 0.000001086037 35 36 0 0 0 0 0 0 0 0 1 V2000 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 2 21 2 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 161081 > NC1=CC=CC(=C1)OCCOC2=CC(=CC=C2)S(F)(=O)=O > 66057e152db8656d $$$$ 161082 ROtclserve11150011272D 0 0.00000 0.000001086045 19 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M CHG 2 6 1 10 -1 M END > 161082 > 87259-18-5 > [O-][N+](=O)C1=CC(=CC=C1)C=CC#N > 912faa726288f92e $$$$ 161083 ROtclserve11150011272D 0 0.00000 0.000001086047 35 36 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 1 19 2 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 2 2 1 20 -1 M END > 161083 > 17399-23-4 > [O-][N+](=O)C1=CC=CC(=C1)OCCCOC2=CC=CC=C2 > 5430b671a1339cf7 $$$$ 161084 ROtclserve11150011272D 0 0.00000 0.00000118932 7743-26-2 54 56 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -1.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4716 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4498 -1.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6810 -0.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 -0.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 -2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7039 -2.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -2.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0562 -1.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3209 -1.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 161084 > 7743-26-2 > CCOC(=O)CCCP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > ea1eca19de04f8ce $$$$ 161085 ROtclserve11150011272D 0 0.00000 0.000001086051 32 33 0 0 0 0 0 0 0 0 2 V2000 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 1 18 2 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 2 1 19 -1 M END > 161085 > 17414-75-4 > [O-][N+](=O)C1=CC=CC(=C1)OCCOC2=CC=CC=C2 > c2a6b195b2e61ca4 $$$$ 161086 ROtclserve11150011272D 0 0.00000 0.000001086064 38 40 0 0 0 0 0 0 0 0 2 V2000 4.9889 2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.6097 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.8776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -0.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -1.7437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 0.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 0.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 10 25 2 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 20 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M CHG 2 18 1 22 -1 M END > 161086 > [O-][N+](=O)C1=CC(=C(C=CCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1)Cl > 329545a9cb3c00ce $$$$ 161087 ROtclserve11150011272D 0 0.00000 0.00000118935 999-99-9 51 51 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -5.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -3.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 5.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 -0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -0.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -3.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -3.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3176 0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -4.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -5.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 17 20 1 0 0 0 0 29 30 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161087 > 999-99-9 > CCS(O)(=O)=O.NC1=CC(=C(OCCNS(=O)(=O)C2=CC(=CC=C2)S(F)(=O)=O)C=C1)Cl > bfb25656098817ee $$$$ 161088 ROtclserve11150011272D 0 0.00000 0.000001086080 39 40 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 161088 > NC1=CC(=C(OCCNS(=O)(=O)C2=CC=C(C=C2)S(F)(=O)=O)C=C1)Cl > 5008348ebe91ed7c $$$$ 161089 ROtclserve11150011272D 0 0.00000 0.000001086091 39 40 0 0 0 0 0 0 0 0 2 V2000 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 2 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M CHG 2 14 1 20 -1 M END > 161089 > 19161-98-9 > CC(=O)NC1=CC(=CC=C1)C=CC=CC2=CC=C(C=C2)[N+]([O-])=O > 42330be5df9eccdb $$$$ 161090 ROtclserve11150011272D 0 0.00000 0.00000118938 999-99-9 50 50 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.5263 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8723 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5822 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1836 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 16 18 1 0 0 0 0 28 29 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 22 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 161090 > 999-99-9 > CCS(O)(=O)=O.NC1=CC(=C(OCCNC(=O)C2=CC=C(C=C2)S(F)(=O)=O)C=C1)Cl > f3bc6ed3257970b7 $$$$ 161091 ROtclserve11150011272D 0 0.00000 0.00000118939 999-99-9 51 51 0 0 0 0 0 0 0 0 1 V2000 3.0000 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 11 13 1 0 0 0 0 23 24 1 0 0 0 0 2 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 17 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161091 > 999-99-9 > CCS(O)(=O)=O.NC1=CC(=C(OCCNS(=O)(=O)C2=CC=C(C=C2)S(F)(=O)=O)C=C1)Cl > d27f649662884617 $$$$ 161092 ROtclserve11150011272D 0 0.00000 0.000001086101 35 37 0 0 0 0 0 0 0 0 2 V2000 4.9889 3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.8544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.6097 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.4757 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 0.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 10 24 2 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 17 1 21 -1 M END > 161092 > [O-][N+](=O)C1=CC(=C(OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1)Cl > c8dc1918669e2169 $$$$ 161093 ROtclserve11150011272D 0 0.00000 0.000001086115 42 43 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 161093 > [O-][N+](=O)C1=CC=C(OCCCNC(=O)OCC2=CC=CC=C2)C=C1 > a77d0ce3477d5493 $$$$ 161094 ROtclserve11150011272D 0 0.00000 0.000001086131 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 18 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 161094 > 4116-41-0 > OC(=O)C1=C(O)C=CC(=C1)NC(=O)CN2C=CC(=O)NC2=O > 8d7c52445aad082e $$$$ 161095 ROtclserve11150011272D 0 0.00000 0.000001086154 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 161095 > 4116-44-3 > NC(=O)C1=CC=C(CN2C=CC(=O)NC2=O)C=C1 > 04cb43ce15ac3058 $$$$ 161096 ROtclserve11150011272D 0 0.00000 0.000001086171 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 161096 > 4113-87-5 > O=C(CN1C=CC(=O)NC1=O)NC2=CC=CC=C2 > 7b8a319ce1defed5 $$$$ 161097 ROtclserve11150011272D 0 0.00000 0.000001086184 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 161097 > 4113-91-1 > CCOC(=O)C1=CC=C(NC(=O)CN2C=CC(=O)NC2=O)C=C1 > 11455cbc383aa9fe $$$$ 161098 ROtclserve11150011272D 0 0.00000 0.000001086190 30 31 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 161098 > 4114-03-8 > [O-][N+](=O)C1=CC=C(OC(=O)CN2C=CC(=O)NC2=O)C=C1 > 5b2849b0353fb2fe $$$$ 161099 ROtclserve11150011272D 0 0.00000 0.000001086198 56 58 0 0 0 0 0 0 0 0 1 V2000 4.4641 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 7.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 5.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -3.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -6.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 11 18 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 14 32 1 0 0 0 0 32 33 2 0 0 0 0 17 33 1 0 0 0 0 15 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 6 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 16 49 1 0 0 0 0 18 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161099 > 24892-25-9 > CC1(C)NC(=N)NC(=N)N1C2=CC(=C(OCCNS(=O)(=O)C3=CC(=CC=C3)S(F)(=O)=O)C=C2)Cl > e6c405ee20808deb $$$$ 161102 ROtclserve11150011272D 0 0.00000 0.00000118948 999-99-9 23 25 0 0 0 0 0 0 0 0 1 V2000 2.9453 0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -1.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -0.6613 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 1.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -0.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 1.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 1.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -0.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 0.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 1.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 0.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 161102 > 999-99-9 > CC12CC3CC1C(OC2=O)C3I > 6bc3b7d107ae592c $$$$ 161118 ROtclserve11150011272D 0 0.00000 0.00000118949 999-99-9 277291 0 0 0 0 0 0 0 0 1 V2000 6.9535 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 2.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 1.2570 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.4381 1.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 0.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 0.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2114 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7992 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7992 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1082 -1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2992 -1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4902 -1.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2992 -2.7954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1652 -3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1652 -4.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0312 -4.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2992 -4.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4332 -4.2954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4332 -3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5671 -2.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2992 -5.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3815 0.4479 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2770 -0.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4860 1.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3760 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9638 1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9583 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6274 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4365 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4583 0.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4195 2.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1796 -0.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1307 0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8738 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8249 -0.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6659 -1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7148 -1.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9717 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0206 -1.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4090 -2.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1627 3.4383 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8318 2.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4935 4.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9058 4.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6979 5.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4411 5.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4192 5.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9192 6.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2501 7.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3365 6.7493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8259 4.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4580 8.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7148 8.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9228 9.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1796 10.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8738 10.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6170 9.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4090 8.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1522 7.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0817 11.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3870 0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5410 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0783 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6661 -1.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6661 -1.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1661 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3571 -2.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2539 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1661 -4.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0322 -4.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0322 -5.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8982 -6.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1661 -6.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3001 -5.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3001 -4.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4341 -4.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1661 -7.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8973 0.8176 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.7063 1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0883 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2217 3.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2162 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7162 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6944 2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7989 3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8854 4.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3095 1.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6649 4.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3970 4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3970 5.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 5.7426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6649 5.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7989 5.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 5.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9751 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8205 4.5287 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.9250 5.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7159 3.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8150 4.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4851 0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2484 -1.0095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1439 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3530 -0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 -1.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6874 -4.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2751 -5.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2751 -5.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7751 -7.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9661 -6.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8629 -4.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7751 -8.0686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6412 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0 0 0 0 0 0 0 0 0 0 33.1400 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0060 1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0060 0.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1400 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1400 -1.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8720 1.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5842 -6.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0941 -3.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -0.5226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 0.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -0.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7381 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8574 -4.8253 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34.8520 -4.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9620 -3.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7529 -5.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 -0.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4675 0.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 0.6136 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0 0 18.1252 8.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5945 10.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7189 10.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7647 9.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2066 9.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1474 1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7326 1.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5643 -0.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6476 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0538 -1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3847 -1.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7185 -3.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5691 -4.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5882 -6.7898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4351 -6.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2082 -5.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7632 -6.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1531 -0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6201 3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2650 2.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9941 3.9850 0.0000 H 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34.0441 -10.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8172 -9.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3722 -9.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7621 -4.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0016 0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2735 -0.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6031 0.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7061 -1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3682 -1.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9234 -1.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9279 -0.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 1.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7600 2.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1400 3.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 2.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5429 0.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.8942 -7.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1506 -6.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -0.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.2750 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.2011 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.7381 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1363 -5.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.6881 -6.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.3695 -5.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 2 0 0 0 0 10 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 2 0 0 0 0 31 35 2 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 46 52 1 0 0 0 0 52 53 2 0 0 0 0 50 54 2 0 0 0 0 45 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 63 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 66 72 1 0 0 0 0 72 73 2 0 0 0 0 70 74 2 0 0 0 0 23 75 1 0 0 0 0 42 76 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 81 1 0 0 0 0 79 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 83 89 1 0 0 0 0 89 90 2 0 0 0 0 87 91 2 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 96100 1 0 0 0 0 92101 1 0 0 0 0 99102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 102108 1 0 0 0 0 108109 2 0 0 0 0 106110 2 0 0 0 0 79111 1 0 0 0 0 65112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 95115 1 0 0 0 0 77116 1 0 0 0 0 82117 1 0 0 0 0 117118 2 0 0 0 0 117119 1 0 0 0 0 117120 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 122125 1 0 0 0 0 123126 1 0 0 0 0 124127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 129130 1 0 0 0 0 129131 1 0 0 0 0 131132 1 0 0 0 0 127133 1 0 0 0 0 133134 2 0 0 0 0 131135 2 0 0 0 0 136137 2 0 0 0 0 136138 1 0 0 0 0 120139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 140144 1 0 0 0 0 136145 1 0 0 0 0 143146 1 0 0 0 0 146147 1 0 0 0 0 147148 2 0 0 0 0 148149 1 0 0 0 0 148150 1 0 0 0 0 150151 1 0 0 0 0 146152 1 0 0 0 0 152153 2 0 0 0 0 150154 2 0 0 0 0 123155 1 0 0 0 0 121156 1 0 0 0 0 1157 1 0 0 0 0 157158 1 0 0 0 0 158159 2 0 0 0 0 158160 1 0 0 0 0 158161 1 0 0 0 0 126163 1 0 0 0 0 163164 2 0 0 0 0 163165 2 0 0 0 0 163166 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 25 26 1 0 0 0 0 32 33 1 0 0 0 0 43 44 1 0 0 0 0 51 52 1 0 0 0 0 63 64 1 0 0 0 0 71 72 1 0 0 0 0 36 75 1 0 0 0 0 43 76 1 0 0 0 0 80 81 1 0 0 0 0 88 89 1 0 0 0 0 99100 1 0 0 0 0 97101 1 0 0 0 0 107108 1 0 0 0 0 80111 1 0 0 0 0 112115 1 0 0 0 0 92116 1 0 0 0 0 124125 1 0 0 0 0 132133 1 0 0 0 0 143144 1 0 0 0 0 141145 1 0 0 0 0 151152 1 0 0 0 0 124155 1 0 0 0 0 136156 1 0 0 0 0 1167 1 0 0 0 0 1168 1 0 0 0 0 2169 1 0 0 0 0 4170 1 0 0 0 0 5171 1 0 0 0 0 5172 1 0 0 0 0 6173 1 0 0 0 0 9174 1 0 0 0 0 12175 1 0 0 0 0 16176 1 0 0 0 0 16177 1 0 0 0 0 16178 1 0 0 0 0 19179 1 0 0 0 0 21180 1 0 0 0 0 21181 1 0 0 0 0 22182 1 0 0 0 0 23183 1 0 0 0 0 24184 1 0 0 0 0 24185 1 0 0 0 0 25186 1 0 0 0 0 28187 1 0 0 0 0 30188 1 0 0 0 0 30189 1 0 0 0 0 30190 1 0 0 0 0 32191 1 0 0 0 0 38192 1 0 0 0 0 40193 1 0 0 0 0 40194 1 0 0 0 0 41195 1 0 0 0 0 42196 1 0 0 0 0 43197 1 0 0 0 0 47198 1 0 0 0 0 49199 1 0 0 0 0 49200 1 0 0 0 0 49201 1 0 0 0 0 51202 1 0 0 0 0 57203 1 0 0 0 0 59204 1 0 0 0 0 59205 1 0 0 0 0 60206 1 0 0 0 0 61207 1 0 0 0 0 62208 1 0 0 0 0 62209 1 0 0 0 0 63210 1 0 0 0 0 67211 1 0 0 0 0 69212 1 0 0 0 0 69213 1 0 0 0 0 69214 1 0 0 0 0 71215 1 0 0 0 0 76216 1 0 0 0 0 76217 1 0 0 0 0 77218 1 0 0 0 0 77219 1 0 0 0 0 78220 1 0 0 0 0 79221 1 0 0 0 0 80222 1 0 0 0 0 84223 1 0 0 0 0 86224 1 0 0 0 0 86225 1 0 0 0 0 86226 1 0 0 0 0 88227 1 0 0 0 0 94228 1 0 0 0 0 95229 1 0 0 0 0 95230 1 0 0 0 0 96231 1 0 0 0 0 97232 1 0 0 0 0 98233 1 0 0 0 0 98234 1 0 0 0 0 99235 1 0 0 0 0 103236 1 0 0 0 0 105237 1 0 0 0 0 105238 1 0 0 0 0 105239 1 0 0 0 0 107240 1 0 0 0 0 111241 1 0 0 0 0 111242 1 0 0 0 0 114243 1 0 0 0 0 119244 1 0 0 0 0 121245 1 0 0 0 0 121246 1 0 0 0 0 122247 1 0 0 0 0 123248 1 0 0 0 0 124249 1 0 0 0 0 128250 1 0 0 0 0 130251 1 0 0 0 0 130252 1 0 0 0 0 130253 1 0 0 0 0 132254 1 0 0 0 0 138255 1 0 0 0 0 139256 1 0 0 0 0 139257 1 0 0 0 0 140258 1 0 0 0 0 141259 1 0 0 0 0 142260 1 0 0 0 0 142261 1 0 0 0 0 143262 1 0 0 0 0 147263 1 0 0 0 0 149264 1 0 0 0 0 149265 1 0 0 0 0 149266 1 0 0 0 0 151267 1 0 0 0 0 155268 1 0 0 0 0 155269 1 0 0 0 0 160270 1 0 0 0 0 161271 1 0 0 0 0 162272 1 0 0 0 0 162273 1 0 0 0 0 162274 1 0 0 0 0 166275 1 0 0 0 0 166276 1 0 0 0 0 166277 1 0 0 0 0 M END > 161118 > 999-99-9 > N.CC1=CN(C2CC(OP(O)(=O)OCC3OC(CC3OP(O)(=O)OCC4OC(CC4OP(O)(=O)OCC5OC(CC5OP(O)(=O)OCC6OC(CC6OP(O)(=O)OCC7OC(CC7OP(O)(=O)OCC8OC(CC8OP(O)(=O)OCC9OC(CC9OS(C)(=O)=O)N%10C=C(C)C(=O)NC%10=O)N%11C=C(C)C(=O)NC%11=O)N%12C=C(C)C(=O)NC%12=O)N%13C=C(C)C(=O)NC%13=O)N%14C=C(C)C(=O)NC%14=O)N%15C=C(C)C(=O)NC%15=O)N%16C=C(C)C(=O)NC%16=O)C(COP(O)(O)=O)O2)C(=O)NC1=O > 3a612c0239d68f2c $$$$ 161119 ROtclserve11150011272D 0 0.00000 0.000001086208 23 23 0 0 0 0 0 0 0 0 1 V2000 5.7524 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 1.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -1.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 1.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 0.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 1.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -0.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -0.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -1.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -1.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -0.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -0.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 161119 > 60421-23-0 > COC(=O)C1(N)CCCC1 > 8fdfd26239dd95f5 $$$$ 161120 ROtclserve11150011272D 0 0.00000 0.000001086212 50 54 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 5 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 161120 > 23181-79-5 > S1C(=C(SC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 84df5ee00a3bcfcf $$$$ 161121 ROtclserve11150011272D 0 0.00000 0.000001086215 30 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5731 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 161121 > 24609-88-9 > C1[CH](S[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > ae5414fc8855f04f $$$$ 161122 ROtclserve11150011272D 0 0.00000 0.000001086240 31 33 0 0 0 0 0 0 0 0 1 V2000 4.5731 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 0.0000 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1589 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 161122 > O=[S]1[CH](C[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 2a7999134f437fd8 $$$$ 161123 ROtclserve11150011272D 0 0.00000 0.000001086264 32 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1213 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4142 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 161123 > 24609-91-4 > O=S1(=O)[CH](C[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 19c66e8e3ad87546 $$$$ 161124 ROtclserve11150011272D 0 0.00000 0.000001086288 32 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 161124 > 34804-73-4 > C1SSCC(=C1C2=CC=CC=C2)C3=CC=CC=C3 > a8327b327619713b $$$$ 161125 ROtclserve11150011272D 0 0.00000 0.000001086291 34 36 0 0 0 0 0 0 0 0 1 V2000 4.6131 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 2.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.0131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.8347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 2.2174 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -1.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 -2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 -2.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 2.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 0.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7481 1.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7481 2.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -0.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -0.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -3.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -2.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 -0.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 2.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 3.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 1 11 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 161125 > 34804-74-5 > C1SSSSCC(=C1C2=CC=CC=C2)C3=CC=CC=C3 > 0fd980b39182fba1 $$$$ 161126 ROtclserve11150011272D 0 0.00000 0.000001086295 33 35 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 161126 > 34826-14-7 > O=[S]1CC(=C(CS1)C2=CC=CC=C2)C3=CC=CC=C3 > 3119d6a878981729 $$$$ 161128 ROtclserve11150011272D 0 0.00000 0.00000118958 Corina 01.500030 20.12.1994 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 161128 > 999-99-9 > CN(C)C(=S)SN(C)C(=O)NC1=CC=CC=C1 > 0d815e83dc74799c $$$$ 161141 ROtclserve11150011272D 0 0.00000 0.000001086298 18 19 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 161141 > CC1=NC2=C(N=C1)C(=N)NN2 > 73e02550ed24f1aa $$$$ 161142 ROtclserve11150011272D 0 0.00000 0.000001086299 26 27 0 0 0 0 0 0 0 0 1 V2000 5.8550 -2.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 1.3599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.0061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.9939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -2.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -1.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 1.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 2 0 0 0 0 11 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 161142 > CN1N(C(=N)C2=C1N=C(C)C=N2)C(=O)C(F)(F)F > aff25abcbe619d06 $$$$ 161143 ROtclserve11150011272D 0 0.00000 0.000001086302 36 39 0 0 0 0 0 0 0 0 1 V2000 3.6730 -0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.6801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 2.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 2.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 0.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 161143 > 54476-11-8 > C1C2CC3CC1CC(C2)(C3)SC4=CC=CC=N4 > aec646d60f70f2bf $$$$ 161144 ROtclserve11150011272D 0 0.00000 0.000001086307 36 37 0 0 0 0 0 0 0 0 1 V2000 3.3397 0.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 0.5032 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -0.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 1.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 2.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -2.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -3.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -2.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 1.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 1.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 1.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 2.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 2.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 18 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 161144 > 54529-81-6 > CN(N)P(=O)(NC1=CC=CC=C1)NC2=CC=CC=C2 > b54d09d2f17e644b $$$$ 161145 ROtclserve11150011272D 0 0.00000 0.000001086318 37 38 0 0 0 0 0 0 0 0 1 V2000 4.1340 0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8840 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 17 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 161145 > ClCCNP(=O)(NC1=CC=CC=C1)NC2=CC=CC=C2 > e596cb1304ff5e57 $$$$ 161147 ROtclserve11150011272D 0 0.00000 0.000001086343 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5000 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.4510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 161147 > CCCN(N=O)P(=O)(NC1=CC=CC=C1)NC2=CC=CC=C2 > c48c750ffc3fe673 $$$$ 161148 ROtclserve11150011272D 0 0.00000 0.00000118965 51309-66-1 50 50 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5936 0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9026 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6154 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8808 1.9547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8064 0.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 9.3064 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6154 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5936 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9026 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 -1.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2335 -2.4899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.9546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 2.4899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6152 0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2076 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8810 2.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2886 1.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9129 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2416 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3712 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2076 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6152 -0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2416 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9129 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 -0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3712 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 0.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2843 -2.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4500 -1.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -2.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -1.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 2.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 1.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M CHG 2 5 -1 10 2 M END > 161148 > 51309-66-1 > [O-]Cl(=O)(=O)=O.ClCCN1CCN(CCCl)[Zn++]12N(CCCl)CCN2CCCl > 89b96e890d7834d2 $$$$ 161149 ROtclserve11150011272D 0 0.00000 0.000001086347 25 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 -0.2740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.1739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.1739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.3649 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -0.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4689 -0.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2486 -1.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 13 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > 161149 > ClCCN1CCN(CCCl)[Pt]1(Cl)Cl > df03f9a283bb0aca $$$$ 161230 ROtclserve11150011272D 0 0.00000 0.000001086372 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161230 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=C(C)C=C4)C=CC=C1 > cc866abde8537166 $$$$ 161231 ROtclserve11150011272D 0 0.00000 0.000001086376 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 22 25 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 161231 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 194f7a3a3e9811c8 $$$$ 161232 ROtclserve11150011272D 0 0.00000 0.000001086381 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 22 25 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161232 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(Br)C=C4)C=CC=C1 > 18d9006df0fd80e0 $$$$ 161233 ROtclserve11150011272D 0 0.00000 0.000001086394 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 161233 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=CC=C4)C=CC=C1 > ea29a7fd6c3519ea $$$$ 161234 ROtclserve11150011272D 0 0.00000 0.000001086399 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161234 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=C(C)C=C4)C=CC=C1 > 45da844f67e93048 $$$$ 161235 ROtclserve11150011272D 0 0.00000 0.000001086404 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 18 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 161235 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > 671944421ee64cd3 $$$$ 161236 ROtclserve11150011272D 0 0.00000 0.000001086416 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161236 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(I)C=C4)C=CC=C1 > 8e891a9d4b26c885 $$$$ 161237 ROtclserve11150011272D 0 0.00000 0.000001086432 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161237 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(C)C=C4)C=CC=C1 > be9a568afe3ff38d $$$$ 161238 ROtclserve11150011272D 0 0.00000 0.000001086443 57 60 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 18 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 161238 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > 49b4cdb312020333 $$$$ 161239 ROtclserve11150011272D 0 0.00000 0.000001086455 57 60 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 18 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 161239 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=C(OC)C=CC=C4)C=CC=C1 > 155dd2f99c9497b1 $$$$ 161240 ROtclserve11150011272D 0 0.00000 0.000001086459 56 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161240 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=CC=C4 > c41d80b00815c4cd $$$$ 161241 ROtclserve11150011272D 0 0.00000 0.000001086463 59 62 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 161241 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 90374f0af700a35a $$$$ 161242 ROtclserve11150011272D 0 0.00000 0.000001086467 60 63 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 18 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 3 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 2 0 0 0 0 34 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 161242 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > 12ee2f4d97429077 $$$$ 161243 ROtclserve11150011272D 0 0.00000 0.000001086473 60 63 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 18 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 161243 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > 878f84330504fa03 $$$$ 161244 ROtclserve11150011272D 0 0.00000 0.000001086482 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161244 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(C)C=C3)C4=CC=CC=C4)C=CC=C1 > 3774013666a0be45 $$$$ 161245 ROtclserve11150011272D 0 0.00000 0.000001086488 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161245 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(C)C=C3)C4=CC=C(C)C=C4)C=CC=C1 > d87cec9a660766bc $$$$ 161246 ROtclserve11150011272D 0 0.00000 0.000001086489 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161246 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > bfa381d92a9aea6c $$$$ 161247 ROtclserve11150011272D 0 0.00000 0.000001086498 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161247 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=CC=C4)C=CC=C1 > de2deb8baee6809b $$$$ 161248 ROtclserve11150011272D 0 0.00000 0.000001086505 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161248 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=C(C)C=C4)C=CC=C1 > ceff2df6e6eea3e1 $$$$ 161249 ROtclserve11150011272D 0 0.00000 0.000001086510 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 18 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161249 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > 06bbb602ad357c9e $$$$ 161250 ROtclserve11150011272D 0 0.00000 0.000001086526 56 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161250 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=C(C)C=CC=C4)C=CC=C1 > 091ef0c7ead74181 $$$$ 161251 ROtclserve11150011272D 0 0.00000 0.000001086542 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 161251 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C=CC=C1 > 3c70fa1455483140 $$$$ 161252 ROtclserve11150011272D 0 0.00000 0.000001086543 53 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 161252 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=CC=C4)C=CC=C1 > b12d59e0cdd23f82 $$$$ 161253 ROtclserve11150011272D 0 0.00000 0.000001086551 53 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161253 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 0a0d90f11a513f64 $$$$ 161254 ROtclserve11150011272D 0 0.00000 0.000001086558 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 161254 > ClC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=CC=C4)C=C1 > 480ef6f901c587c2 $$$$ 161255 ROtclserve11150011272D 0 0.00000 0.000001086562 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 161255 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > c5ac30d5c8223094 $$$$ 161256 ROtclserve11150011272D 0 0.00000 0.000001086567 49 52 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161256 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 9aead4e5b6def470 $$$$ 161257 ROtclserve11150011272D 0 0.00000 0.000001086574 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161257 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > a0f72ffb72c4e374 $$$$ 161258 ROtclserve11150011272D 0 0.00000 0.000001086581 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 161258 > ClC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=CC=C4)C=C1 > 944b6dc396bec6c2 $$$$ 161259 ROtclserve11150011272D 0 0.00000 0.000001086583 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 161259 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 3b49ec0d612429e8 $$$$ 161260 ROtclserve11150011272D 0 0.00000 0.000001086587 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161260 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > cb3344abbca21de4 $$$$ 161261 ROtclserve11150011272D 0 0.00000 0.000001086591 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161261 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 196927859b299e0e $$$$ 161262 ROtclserve11150011272D 0 0.00000 0.000001086599 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 161262 > ClC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=CC=C4)C=C1 > 4c205a4a7c4a90c4 $$$$ 161263 ROtclserve11150011272D 0 0.00000 0.000001086603 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161263 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > c1caeaf9bc502a7b $$$$ 161264 ROtclserve11150011272D 0 0.00000 0.000001086606 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 21 24 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161264 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 33898899a9fbcaee $$$$ 161265 ROtclserve11150011272D 0 0.00000 0.000001086614 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 21 24 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161265 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > b32880069845a183 $$$$ 161266 ROtclserve11150011272D 0 0.00000 0.000001086622 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 161266 > ClC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=CC=C4)C=C1 > c95aee49c16bc782 $$$$ 161267 ROtclserve11150011272D 0 0.00000 0.000001086624 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 161267 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > a3adda83b81439b9 $$$$ 161268 ROtclserve11150011272D 0 0.00000 0.000001086627 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161268 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > d6b749abe2d9f2bd $$$$ 161269 ROtclserve11150011272D 0 0.00000 0.000001086632 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161269 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > f873d99e039593c7 $$$$ 161270 ROtclserve11150011272D 0 0.00000 0.000001086641 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 161270 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 567973af2c8cead1 $$$$ 161271 ROtclserve11150011272D 0 0.00000 0.000001086646 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161271 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 8d513e2b15b497f4 $$$$ 161272 ROtclserve11150011272D 0 0.00000 0.000001086652 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161272 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > fd678a9d4eba3fd4 $$$$ 161273 ROtclserve11150011272D 0 0.00000 0.000001086659 53 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161273 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > 090632b608649924 $$$$ 161274 ROtclserve11150011272D 0 0.00000 0.000001086663 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161274 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 381f904d4bfc30ae $$$$ 161275 ROtclserve11150011272D 0 0.00000 0.000001086669 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 161275 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 48a37549b073da3c $$$$ 161277 ROtclserve11150011272D 0 0.00000 0.000001086678 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 161277 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > d50f7aaa98d82053 $$$$ 161278 ROtclserve11150011272D 0 0.00000 0.000001086689 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 17 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161278 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > 183a37c8b94ad89d $$$$ 161279 ROtclserve11150011272D 0 0.00000 0.000001086698 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161279 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > ab68d4bfb2416a90 $$$$ 161280 ROtclserve11150011272D 0 0.00000 0.000001086702 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161280 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 553fdd23bd3dd53a $$$$ 161281 ROtclserve11150011272D 0 0.00000 0.000001086706 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161281 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 7637624ea8284607 $$$$ 161282 ROtclserve11150011272D 0 0.00000 0.000001086712 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161282 > CC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 353f4ba6c56212f3 $$$$ 161283 ROtclserve11150011272D 0 0.00000 0.000001086716 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161283 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > 08dbdfbcb372e325 $$$$ 161284 ROtclserve11150011272D 0 0.00000 0.000001086720 52 55 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161284 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > 00afd3922173cd51 $$$$ 161285 ROtclserve11150011272D 0 0.00000 0.000001086729 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161285 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > fce3e7e2ef01f86a $$$$ 161286 ROtclserve11150011272D 0 0.00000 0.000001086738 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 161286 > ClC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C=C1 > 06d7071a65224d26 $$$$ 161287 ROtclserve11150011272D 0 0.00000 0.000001086747 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 3 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 30 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161287 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > c528c747b03c01e1 $$$$ 161288 ROtclserve11150011272D 0 0.00000 0.000001086752 53 56 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 161288 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Cl)C=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > 245b0710aa03b885 $$$$ 161289 ROtclserve11150011272D 0 0.00000 0.000001086758 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 12 15 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 161289 > ClC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 6e5df4e8f8b692d6 $$$$ 161290 ROtclserve11150011272D 0 0.00000 0.000001086762 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 161290 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 90113e0393d00060 $$$$ 161291 ROtclserve11150011272D 0 0.00000 0.000001086767 49 52 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161291 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 492eb26fa74e1279 $$$$ 161292 ROtclserve11150011272D 0 0.00000 0.000001086774 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161292 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 1611a4bfa41964c1 $$$$ 161293 ROtclserve11150011272D 0 0.00000 0.000001086781 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 12 15 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 161293 > ClC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 8421066d1a2b4580 $$$$ 161294 ROtclserve11150011272D 0 0.00000 0.000001086784 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 161294 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 2ff58582054b6057 $$$$ 161295 ROtclserve11150011272D 0 0.00000 0.000001086788 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161295 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 3872e430e10d36d4 $$$$ 161296 ROtclserve11150011272D 0 0.00000 0.000001086792 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161296 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 856fbf5cfd9cc803 $$$$ 161297 ROtclserve11150011272D 0 0.00000 0.000001086800 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 12 15 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 161297 > BrC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=CC=C4)C=C1 > 0118f179232d4fe7 $$$$ 161298 ROtclserve11150011272D 0 0.00000 0.000001086804 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161298 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > c063c69a1df4f913 $$$$ 161299 ROtclserve11150011272D 0 0.00000 0.000001086807 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 21 24 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161299 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 1b9499fe5c6b3c1e $$$$ 161300 ROtclserve11150011272D 0 0.00000 0.000001086815 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 21 24 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161300 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 653fbd62aeeb259b $$$$ 161301 ROtclserve11150011272D 0 0.00000 0.000001086823 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 12 15 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 161301 > BrC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=CC=C4)C=C1 > 0b2fe326541ec1f8 $$$$ 161302 ROtclserve11150011272D 0 0.00000 0.000001086825 48 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 161302 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > 6bd4c19f00d7baf8 $$$$ 161303 ROtclserve11150011272D 0 0.00000 0.000001086828 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 161303 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > ced8eeda864ebb7b $$$$ 161304 ROtclserve11150011272D 0 0.00000 0.000001086833 49 52 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161304 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > 1e93034aa37231b3 $$$$ 161305 ROtclserve11150011272D 0 0.00000 0.000001086842 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 161305 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 101d82136bc1ecd9 $$$$ 161306 ROtclserve11150011272D 0 0.00000 0.000001086847 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161306 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 7618a5580cfcf215 $$$$ 161307 ROtclserve11150011272D 0 0.00000 0.000001086853 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 12 15 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161307 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > acdd2cb73fb5e13a $$$$ 161308 ROtclserve11150011272D 0 0.00000 0.000001086860 53 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 12 15 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161308 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > 27e963f2b656d1d1 $$$$ 161309 ROtclserve11150011272D 0 0.00000 0.000001086864 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161309 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 41c86583a7d8cc4b $$$$ 161310 ROtclserve11150011272D 0 0.00000 0.000001086870 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 12 15 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 161310 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 34aeaf000e68c97f $$$$ 161311 ROtclserve11150011272D 0 0.00000 0.000001086879 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 12 15 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 161311 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > 353db8c2393e18f1 $$$$ 161312 ROtclserve11150011272D 0 0.00000 0.000001086890 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 17 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 12 15 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161312 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > 6c6a3835f4931223 $$$$ 161313 ROtclserve11150011272D 0 0.00000 0.000001086896 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 12 15 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161313 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > c530371b13eeae03 $$$$ 161314 ROtclserve11150011272D 0 0.00000 0.000001086900 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161314 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > c09af3697d906de8 $$$$ 161315 ROtclserve11150011272D 0 0.00000 0.000001086904 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161315 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 939247f6fc79ac38 $$$$ 161316 ROtclserve11150011272D 0 0.00000 0.000001086910 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 12 15 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161316 > CC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > c52944a0fb19026b $$$$ 161317 ROtclserve11150011272D 0 0.00000 0.000001086914 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161317 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > fd012bdbe1bb4a47 $$$$ 161318 ROtclserve11150011272D 0 0.00000 0.000001086918 52 55 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161318 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > 1b4361f1a3bd1bfa $$$$ 161319 ROtclserve11150011272D 0 0.00000 0.000001086927 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 12 15 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161319 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > 59b155ba92695fcc $$$$ 161320 ROtclserve11150011272D 0 0.00000 0.000001086936 45 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 12 15 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 161320 > BrC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C=C1 > d79cc9c353a98f2d $$$$ 161321 ROtclserve11150011272D 0 0.00000 0.000001086944 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 3 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 30 32 1 0 0 0 0 12 15 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161321 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(Br)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 5eb0ff0e998f84ad $$$$ 161322 ROtclserve11150011272D 0 0.00000 0.000001086949 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161322 > CC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=CC=C4)C=CC=C1 > af0952baaf46d385 $$$$ 161323 ROtclserve11150011272D 0 0.00000 0.000001086952 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161323 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 1bd7d827012a3706 $$$$ 161324 ROtclserve11150011272D 0 0.00000 0.000001086957 52 55 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161324 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > d61d6f1b6311f7ff $$$$ 161325 ROtclserve11150011272D 0 0.00000 0.000001086966 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161325 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > fa3dfee4e0cba8f2 $$$$ 161326 ROtclserve11150011272D 0 0.00000 0.000001086973 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161326 > CC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=CC=C4)C=CC=C1 > c9b82d98b8c97837 $$$$ 161327 ROtclserve11150011272D 0 0.00000 0.000001086975 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161327 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 23f23335cdc7a599 $$$$ 161328 ROtclserve11150011272D 0 0.00000 0.000001086979 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161328 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 24b5debac5b68ca0 $$$$ 161329 ROtclserve11150011272D 0 0.00000 0.000001086983 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161329 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > e381db8727f69cc1 $$$$ 161330 ROtclserve11150011272D 0 0.00000 0.000001086990 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 161330 > CC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=CC=C4)C=CC=C1 > 9b46f2566f6c132c $$$$ 161331 ROtclserve11150011272D 0 0.00000 0.000001086993 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161331 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 50fec6d714180fdf $$$$ 161332 ROtclserve11150011272D 0 0.00000 0.000001086996 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 21 24 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161332 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 2b3690be8dbceb32 $$$$ 161333 ROtclserve11150011272D 0 0.00000 0.000001087006 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 21 24 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161333 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 77c36a4612a688dc $$$$ 161334 ROtclserve11150011272D 0 0.00000 0.000001087014 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 161334 > CC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=CC=C4)C=CC=C1 > 4b962c41344ea76d $$$$ 161335 ROtclserve11150011272D 0 0.00000 0.000001087016 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161335 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > e999980b7c9766a9 $$$$ 161336 ROtclserve11150011272D 0 0.00000 0.000001087018 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161336 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > 8677108e8cedf66b $$$$ 161337 ROtclserve11150011272D 0 0.00000 0.000001087021 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161337 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > 01cdccdf964f14be $$$$ 161338 ROtclserve11150011272D 0 0.00000 0.000001087030 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 161338 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 5965ca4e57bafd1e $$$$ 161339 ROtclserve11150011272D 0 0.00000 0.000001087036 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161339 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > d82b66f4715aada4 $$$$ 161340 ROtclserve11150011272D 0 0.00000 0.000001087040 56 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161340 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > dccd4edb51d9fc57 $$$$ 161341 ROtclserve11150011272D 0 0.00000 0.000001087045 55 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161341 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=CC=C4 > ad128361600a47d6 $$$$ 161342 ROtclserve11150011272D 0 0.00000 0.000001087052 58 61 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 161342 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > a5e1770822336279 $$$$ 161343 ROtclserve11150011272D 0 0.00000 0.000001087061 59 62 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 161343 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > f6dc8fa7a376cc0b $$$$ 161344 ROtclserve11150011272D 0 0.00000 0.000001087068 59 62 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 17 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 161344 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > d18013c4c3c58aa1 $$$$ 161345 ROtclserve11150011272D 0 0.00000 0.000001087070 51 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161345 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 6df60b3844778358 $$$$ 161346 ROtclserve11150011272D 0 0.00000 0.000001087074 54 57 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 161346 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 1f377c1b8a2bbb8a $$$$ 161347 ROtclserve11150011272D 0 0.00000 0.000001087078 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161347 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > b10d7a41268cd94d $$$$ 161348 ROtclserve11150011272D 0 0.00000 0.000001087083 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 161348 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > e3d2b50d739341fe $$$$ 161349 ROtclserve11150011272D 0 0.00000 0.000001087090 51 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161349 > CC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=CC=C4)C=CC=C1 > 348753c659c5de18 $$$$ 161350 ROtclserve11150011272D 0 0.00000 0.000001087094 54 57 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 161350 > CC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > 6879348b32e186e7 $$$$ 161351 ROtclserve11150011272D 0 0.00000 0.000001087099 55 58 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161351 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > 937a74f2d16e314f $$$$ 161352 ROtclserve11150011272D 0 0.00000 0.000001087108 55 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 161352 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > e036a8d904947741 $$$$ 161353 ROtclserve11150011272D 0 0.00000 0.000001087117 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 161353 > CC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C=CC=C1 > a01f281fd369386a $$$$ 161354 ROtclserve11150011272D 0 0.00000 0.000001087126 52 55 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161354 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 2cdeb94ed808992f $$$$ 161355 ROtclserve11150011272D 0 0.00000 0.000001087131 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161355 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(C)C=CC=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > 506d17769126317b $$$$ 161356 ROtclserve11150011272D 0 0.00000 0.000001087132 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161356 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=CC=C4)C=C1 > 50741dfe9ee27513 $$$$ 161357 ROtclserve11150011272D 0 0.00000 0.000001087136 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161357 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=C(C)C=C4)C=C1 > 9dc79c58c4e6fa2a $$$$ 161358 ROtclserve11150011272D 0 0.00000 0.000001087141 52 55 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161358 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 7dd476af384e56ce $$$$ 161359 ROtclserve11150011272D 0 0.00000 0.000001087150 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161359 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 394f0c58bfc57b2a $$$$ 161360 ROtclserve11150011272D 0 0.00000 0.000001087157 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 161360 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=CC=C4)C=C1 > 3202c4aade6d618f $$$$ 161361 ROtclserve11150011272D 0 0.00000 0.000001087160 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161361 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=C(C)C=C4)C=C1 > 04f85a66da8bdaaa $$$$ 161362 ROtclserve11150011272D 0 0.00000 0.000001087164 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161362 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 4ee7ecf4d331c350 $$$$ 161363 ROtclserve11150011272D 0 0.00000 0.000001087168 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161363 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 140b70078d8f34ae $$$$ 161364 ROtclserve11150011272D 0 0.00000 0.000001087176 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 161364 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=CC=C4)C=C1 > c952ffdd1d003311 $$$$ 161365 ROtclserve11150011272D 0 0.00000 0.000001087179 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161365 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=C(C)C=C4)C=C1 > d9ce03ccc547c3d8 $$$$ 161366 ROtclserve11150011272D 0 0.00000 0.000001087182 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 21 24 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161366 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > 44f85384196854e8 $$$$ 161367 ROtclserve11150011272D 0 0.00000 0.000001087186 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 21 24 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161367 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(Br)C=C4 > b16145ed0f388778 $$$$ 161368 ROtclserve11150011272D 0 0.00000 0.000001087193 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 161368 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=CC=C4)C=C1 > 8359e80ce2496c34 $$$$ 161369 ROtclserve11150011272D 0 0.00000 0.000001087195 51 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 161369 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=C(C)C=C4)C=C1 > 5e77dbcec7797970 $$$$ 161370 ROtclserve11150011272D 0 0.00000 0.000001087199 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161370 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(I)C=C4 > 6b0e446b040814b9 $$$$ 161372 ROtclserve11150011272D 0 0.00000 0.000001087204 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 161372 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 12b64ca489b417bc $$$$ 161373 ROtclserve11150011272D 0 0.00000 0.000001087210 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 161373 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > 4577b99a24dd0452 $$$$ 161374 ROtclserve11150011272D 0 0.00000 0.000001087217 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161374 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > 524ef1f4f3e014b2 $$$$ 161375 ROtclserve11150011272D 0 0.00000 0.000001087221 56 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161375 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > f6eeef87f1d8b07e $$$$ 161376 ROtclserve11150011272D 0 0.00000 0.000001087226 55 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161376 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 9dd1ffb14130425e $$$$ 161377 ROtclserve11150011272D 0 0.00000 0.000001087232 58 61 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 161377 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > c3e09055b938bc6f $$$$ 161378 ROtclserve11150011272D 0 0.00000 0.000001087237 59 62 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 161378 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > ffc33276951e9b0d $$$$ 161379 ROtclserve11150011272D 0 0.00000 0.000001087243 59 62 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 17 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 161379 > CCOC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=C(OC)C=CC=C4 > e6553278fa2aafcb $$$$ 161380 ROtclserve11150011272D 0 0.00000 0.000001087249 51 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161380 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(C)C=C3)C4=CC=CC=C4)C=C1 > 0a40ba2a6c53e550 $$$$ 161381 ROtclserve11150011272D 0 0.00000 0.000001087252 54 57 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 161381 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(C)C=C3)C4=CC=C(C)C=C4)C=C1 > 25d6703f09d9fb30 $$$$ 161382 ROtclserve11150011272D 0 0.00000 0.000001087258 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161382 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(C)C=C4 > cc6213db5fcdb5af $$$$ 161383 ROtclserve11150011272D 0 0.00000 0.000001087263 51 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 161383 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=CC=C4)C=C1 > 6bcb5657aeecabaa $$$$ 161384 ROtclserve11150011272D 0 0.00000 0.000001087267 54 57 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 161384 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=C(C)C=C4)C=C1 > 1e1580427e699028 $$$$ 161385 ROtclserve11150011272D 0 0.00000 0.000001087272 55 58 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161385 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > aa54e3aacd31f1d0 $$$$ 161386 ROtclserve11150011272D 0 0.00000 0.000001087281 55 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 17 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 161386 > COC1=C(C=CC=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=C(C)C=CC=C4 > cbcafa6227600b51 $$$$ 161387 ROtclserve11150011272D 0 0.00000 0.000001087290 48 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 161387 > CC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C=C1 > 67ee775113da47a3 $$$$ 161388 ROtclserve11150011272D 0 0.00000 0.000001087300 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 17 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 3 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 30 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161388 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=CC=C4 > 60a4dfe08ea6bc34 $$$$ 161389 ROtclserve11150011272D 0 0.00000 0.000001087305 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 17 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161389 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=C(C)C=C3)C(=O)N(C2=S)C4=CC=C(OC)C=C4 > 37a9a40807625b76 $$$$ 161390 ROtclserve11150011272D 0 0.00000 0.000001087306 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161390 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=CC=C4)C=C1 > 9024eb95370f8bd5 $$$$ 161391 ROtclserve11150011272D 0 0.00000 0.000001087315 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 161391 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=C(C)C=C4)C=C1 > ef5205c058f880d3 $$$$ 161392 ROtclserve11150011272D 0 0.00000 0.000001087325 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 19 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 161392 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=C(OC)C=C4)C=C1 > bbeba5b6b3fc75a5 $$$$ 161393 ROtclserve11150011272D 0 0.00000 0.000001087340 56 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161393 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=C(Cl)C=CC=C4)C=C1 > e23e13ef6af0d8e4 $$$$ 161394 ROtclserve11150011272D 0 0.00000 0.000001087365 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161394 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=CC=C4)C=C1 > 1ff7b4989fc3ca2a $$$$ 161395 ROtclserve11150011272D 0 0.00000 0.000001087377 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 161395 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=C(C)C=C4)C=C1 > a6a4330990afab03 $$$$ 161396 ROtclserve11150011272D 0 0.00000 0.000001087385 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 161396 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(OC)C=C3)C4=CC=C(Cl)C=C4)C=C1 > a985b918d3ebcd9f $$$$ 161397 ROtclserve11150011272D 0 0.00000 0.000001087393 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161397 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(Cl)C=C4)C=C1 > 2dc07b17ec82e5df $$$$ 161398 ROtclserve11150011272D 0 0.00000 0.000001087394 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161398 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=CC=C4)C=C1 > 677f709d9497ca1a $$$$ 161399 ROtclserve11150011272D 0 0.00000 0.000001087401 55 58 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161399 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=C(C)C=C4)C=C1 > f7bfd656e38da1b6 $$$$ 161400 ROtclserve11150011272D 0 0.00000 0.000001087413 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 23 26 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 161400 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(OC)C=C3)C4=CC=C(Br)C=C4)C=C1 > f751350802670a06 $$$$ 161401 ROtclserve11150011272D 0 0.00000 0.000001087420 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 23 26 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161401 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(Br)C=C4)C=C1 > 824bc08ed63e4d66 $$$$ 161402 ROtclserve11150011272D 0 0.00000 0.000001087429 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161402 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(I)C=C3)C4=CC=CC=C4)C=C1 > 1e4b9415cbc1aaae $$$$ 161405 ROtclserve11150011272D 0 0.00000 0.000001087436 56 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161405 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(I)C=C4)C=C1 > 8a83fc63732543e4 $$$$ 161406 ROtclserve11150011272D 0 0.00000 0.000001087450 60 63 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 19 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 161406 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=C(OC)C=CC=C4)C=C1 > dadadcee994e3a17 $$$$ 161407 ROtclserve11150011272D 0 0.00000 0.000001087451 59 62 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 161407 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(OCC)C=C3)C4=CC=CC=C4)C=C1 > d0f152db0b34ad1c $$$$ 161408 ROtclserve11150011272D 0 0.00000 0.000001087457 62 65 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 3 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 2 0 0 0 0 34 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 161408 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(OCC)C=C3)C4=CC=C(C)C=C4)C=C1 > af341c769d2c2215 $$$$ 161409 ROtclserve11150011272D 0 0.00000 0.000001087464 63 66 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 19 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 3 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 2 0 0 0 0 35 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > 161409 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(OCC)C=C3)C4=CC=C(OC)C=C4)C=C1 > 4e2405bfa9acede1 $$$$ 161410 ROtclserve11150011272D 0 0.00000 0.000001087473 63 66 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 26 28 1 0 0 0 0 19 29 2 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 36 37 1 0 0 0 0 31 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 161410 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(OCC)C=C4)C=C1 > 7eb14af84fd4f64e $$$$ 161411 ROtclserve11150011272D 0 0.00000 0.000001087483 58 61 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 161411 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(C)C=C3)C4=CC=C(C)C=C4)C=C1 > 74042db6e85bf890 $$$$ 161412 ROtclserve11150011272D 0 0.00000 0.000001087491 59 62 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 33 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 161412 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(OC)C=C3)C4=CC=C(C)C=C4)C=C1 > 9a2d615f29d417b3 $$$$ 161413 ROtclserve11150011272D 0 0.00000 0.000001087496 59 62 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 161413 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(C)C=C4)C=C1 > 0ca7bd5b064ee689 $$$$ 161414 ROtclserve11150011272D 0 0.00000 0.000001087504 55 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161414 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=CC=C4)C=C1 > e88257848a13cfd8 $$$$ 161415 ROtclserve11150011272D 0 0.00000 0.000001087513 58 61 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 161415 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=C(C)C=C4)C=C1 > c24c3a42c8ef5d46 $$$$ 161416 ROtclserve11150011272D 0 0.00000 0.000001087522 59 62 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 19 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 161416 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(C)C=CC=C3)C4=CC=C(OC)C=C4)C=C1 > d222c0a6e1f40ba2 $$$$ 161417 ROtclserve11150011272D 0 0.00000 0.000001087533 59 62 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 19 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 161417 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=C(C)C=CC=C4)C=C1 > adb5b8d1a3d39703 $$$$ 161418 ROtclserve11150011272D 0 0.00000 0.000001087538 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 161418 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C=C1 > a8ddb8be44eaece4 $$$$ 161419 ROtclserve11150011272D 0 0.00000 0.000001087548 55 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 161419 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(C)C=C3)C4=CC=CC=C4)C=C1 > cedefefcc6717ca9 $$$$ 161420 ROtclserve11150011272D 0 0.00000 0.000001087553 56 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 161420 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=CC=C4)C=C1 > db33a72d386e149b $$$$ 161421 ROtclserve11150011272D 0 0.00000 0.000001087561 56 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 19 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 161421 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(OC)C=C3)C4=CC=CC=C4)C=C1 > 083c79ffa6194228 $$$$ 161422 ROtclserve11150011272D 0 0.00000 0.000001087571 60 63 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 19 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 161422 > CCOC1=CC=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(OC)C=C4)C=C1 > f63cd82151b59cc9 $$$$ 161436 ROtclserve11150011272D 0 0.00000 0.000001087575 56 60 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.1892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6358 2.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 2.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6358 2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1258 3.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.7239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.5552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 -0.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -0.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 1.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 0.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 2.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2969 3.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 3.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 2.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 2.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7505 2.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2159 3.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5961 4.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6463 4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 0.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -4.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -3.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -0.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 3 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 161436 > 15686-74-5 > FC(F)(F)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN4CCN(CC4)C5CC5)C=C1 > 5d2f1641ba048a04 $$$$ 161450 ROtclserve11150011272D 0 0.00000 0.000001087582 33 34 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 1 2 1 M END > 161450 > 31640-84-3 > CN(C)C1=CC=C(C=C1)C2=[N+](C)C=CC=C2 > 64ecbbca9ce69a45 $$$$ 161460 ROtclserve11150011272D 0 0.00000 0.000001087584 33 34 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 1 11 1 M END > 161460 > 1141-41-9 > CN(C)C1=CC=C(C=C1)C2=CC=[N+](C)C=C2 > 40f2903e27358e7e $$$$ 161487 ROtclserve11150011272D 0 0.00000 0.00000119159 23996-76-1 87 91 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9961 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6222 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9961 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5943 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6222 3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5282 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5943 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5282 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5943 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2422 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6150 0.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 -0.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1312 -1.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6150 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0640 1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8621 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 -3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0640 2.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -2.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 2 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 39 2 0 0 0 0 32 40 1 0 0 0 0 34 41 2 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 38 44 2 0 0 0 0 40 45 2 0 0 0 0 40 46 1 0 0 0 0 9 11 1 0 0 0 0 16 17 1 0 0 0 0 28 33 1 0 0 0 0 32 37 1 0 0 0 0 35 41 1 0 0 0 0 39 44 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 41 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 46 87 1 0 0 0 0 M CHG 1 12 1 M END > 161487 > 23996-76-1 > OC(=O)C1=C(O)C(=C2C=CC=CC2=C1)CC3=C4C=CC=CC4=CC(=C3O)C(O)=O.C5CCN(CC5)C=CC=CC=[N+]6CCCCC6 > eedc51e080572afe $$$$ 161494 ROtclserve11150011272D 0 0.00000 0.000001087593 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 161494 > CN=C(C)C1=CC=C(C=C1)N(C)C > 5188160f0cbedc7d $$$$ 161504 ROtclserve11150011272D 0 0.00000 0.00000119161 22974-38-5 57 55 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.5263 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9157 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3142 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8598 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6569 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0029 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6044 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4344 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6613 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8144 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0123 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M CHG 2 5 -1 18 1 M END > 161504 > 22974-38-5 > CCCN(CCC)C=CC=CC=[N+](CCC)CCC.[O-]Cl(=O)(=O)=O > 4bc0c19f7d64e5f5 $$$$ 161507 ROtclserve11150011272D 0 0.00000 0.000001087595 42 43 0 0 0 0 0 0 0 0 2 V2000 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 4 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M CHG 1 4 1 M END > 161507 > 22966-87-6 > C1CCN(CC1)C=CC=CC=[N+]2CCCCC2 > b127c34dc0330363 $$$$ 161513 ROtclserve11150011272D 0 0.00000 0.000001087603 51 54 0 0 0 0 0 0 0 0 1 V2000 5.4115 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 1.3268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -1.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -2.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 0.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 161513 > 26879-88-9 > S=C(S[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N4CCOCC4 > 72a31eebc95d69d4 $$$$ 161514 ROtclserve11150011272D 0 0.00000 0.000001087614 53 56 0 0 0 0 0 0 0 0 1 V2000 5.4115 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 1.3268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -2.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -1.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -2.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 0.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 161514 > 59086-70-3 > S=C(S[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N4CCCCC4 > 21fd615341c9a827 $$$$ 161515 ROtclserve11150011272D 0 0.00000 0.000001087639 69 74 0 0 0 0 0 0 0 0 1 V2000 6.7588 -1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -0.0805 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 -1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 -1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -3.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 -1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 -0.0805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 0.2615 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 -0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 2.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 3.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 1.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7588 1.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3864 0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3712 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 -1.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2825 -1.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3238 -0.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -3.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 -1.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 -2.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -3.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 0.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0985 2.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 3.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 3.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 1.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 3.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 3.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 1.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 0.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1743 1.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7697 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 3 38 1 0 0 0 0 38 39 2 0 0 0 0 6 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 161515 > 77-80-5 > S([Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[Sn](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > cbc5b1267f86b726 $$$$ 161519 ROtclserve11150011272D 0 0.00000 0.000001087640 37 39 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 3.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1348 1.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9540 1.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 3.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 161519 > 50663-70-2 > CCOC(=O)[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=CN=C23 > d58caf8cae77e7ab $$$$ 161526 ROtclserve11150011272D 0 0.00000 0.000001087665 36 35 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 2 0 0 0 0 6 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 161526 > CN(C)C(=S)SCNC(=S)NCSC(=S)N(C)C > 6d181a488dfe2c5b $$$$ 161540 ROtclserve11150011272D 0 0.00000 0.000001087666 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 161540 > 13575-47-8 > CN(C)C(=S)SCN1CCCCC1 > 1ad3a7b824e8755e $$$$ 161577 ROtclserve11150011272D 0 0.00000 0.000001087676 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 2.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3957 -1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 -0.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4005 0.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -1.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 -1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -1.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 5 8 1 0 0 0 0 2 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 161577 > 1810-78-2 > CC1=CC2=C(NC(C)(C)C=C2C)C=C1 > 5a7526dc64ef269b $$$$ 161597 ROtclserve11150011272D 0 0.00000 0.000001087677 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 10 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 161597 > NCCSC=CC(=O)OC1=CC=C(Br)C=C1 > b116b281e6273251 $$$$ 161598 ROtclserve11150011272D 0 0.00000 0.000001087684 18 17 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 161598 > NCCSC=CC(O)=O > 511d0f8106f6ce91 $$$$ 161599 ROtclserve11150011272D 0 0.00000 0.000001087694 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 161599 > COC(=O)[CH](CS)NC(=O)CNC(=O)C1=CC=CC=C1 > dbf09a6b840eabeb $$$$ 161600 ROtclserve11150011272D 0 0.00000 0.000001087711 49 50 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 161600 > 16707-80-5 > COC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)CNC(=O)C2=CC=CC=C2 > 2dd00049093c6441 $$$$ 161601 ROtclserve11150011272D 0 0.00000 0.000001087736 23 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 161601 > 30714-38-6 > NCCSSC[CH](N)C(O)=O > 82907dbf4b821f69 $$$$ 161602 ROtclserve11150011272D 0 0.00000 0.000001087738 46 47 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 161602 > 16707-79-2 > OC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)CNC(=O)C2=CC=CC=C2 > 03d0c80b36586e23 $$$$ 161603 ROtclserve11150011272D 0 0.00000 0.000001087762 70 71 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 27 38 2 0 0 0 0 5 39 1 0 0 0 0 39 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 7 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > 161603 > COC(=O)[CH](CSSC[CH](NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)OC)NC(=O)CNC(=O)C2=CC=CC=C2 > 8b3c0afe904dee62 $$$$ 161604 ROtclserve11150011272D 0 0.00000 0.000001087787 18 17 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > 161604 > CCSSCCN > 3e95390c394a465a $$$$ 161605 ROtclserve11150011272D 0 0.00000 0.000001087812 50 51 0 0 0 0 0 0 0 0 2 V2000 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1244 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 19 30 2 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M CHG 4 12 1 14 -1 15 1 17 -1 M END > 161605 > COC(=O)[CH](CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)NC(=O)CNC(=O)C2=CC=CC=C2 > 60913d6ee5d354e0 $$$$ 161606 ROtclserve11150011272D 0 0.00000 0.000001087830 28 27 0 0 0 0 0 0 0 0 1 V2000 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 4 10 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 161606 > N[CH](CSS(=O)(=O)C[CH](N)C(O)=O)C(O)=O > 9e60e6efc4e259e4 $$$$ 161607 ROtclserve11150011272D 0 0.00000 0.000001087848 18 17 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 161607 > 926-25-0 > C[CH](CN)OS(O)(=O)=O > 09c45030bf273bea $$$$ 161608 ROtclserve11150011272D 0 0.00000 0.000001087870 14 13 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > 161608 > 4146-16-1 > C[CH](S)CN > c9651e800e9fe10e $$$$ 161609 ROtclserve11150011272D 0 0.00000 0.000001087873 23 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 161609 > CNCCSSCCN > bf446e4b97edaf70 $$$$ 161610 ROtclserve11150011272D 0 0.00000 0.000001087898 18 17 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 161610 > 1071-29-0 > NCCCOS(O)(=O)=O > 5d72444cf21fddb2 $$$$ 161611 ROtclserve11150011272D 0 0.00000 0.000001087923 17 16 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 161611 > 18598-63-5 > COC(=O)[CH](N)CS > 2832936a7d9c5a53 $$$$ 161612 ROtclserve11150011272D 0 0.00000 0.000001087941 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 161612 > 16741-80-3 > COC(=O)[CH](N)CSCC1=CC=CC=C1 > 87d3a2afea8a1da4 $$$$ 161613 ROtclserve11150011272D 0 0.00000 0.000001087957 51 51 0 0 0 0 0 0 0 0 2 V2000 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2583 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 29 50 1 0 0 0 0 32 51 1 0 0 0 0 M CHG 4 12 1 14 -1 15 1 17 -1 M END > 161613 > NCC(=O)N[CH](CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)N[CH](CCC(O)=O)C(O)=O > 8e9a5877dc917745 $$$$ 161614 ROtclserve11150011272D 0 0.00000 0.000001087972 32 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 161614 > 32854-09-4 > COC(=O)[CH](N)CSSC[CH](N)C(=O)OC > a1ff0a12723c2f71 $$$$ 161615 ROtclserve11150011272D 0 0.00000 0.000001087983 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 161615 > 953-18-4 > CCOC(=O)[CH](N)CSCC1=CC=CC=C1 > 141e68eb9b5ea6c7 $$$$ 161616 ROtclserve11150011272D 0 0.00000 0.000001088002 27 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 161616 > CCOC(=O)C=CSCCCN > 3cd16a0286136c69 $$$$ 161617 ROtclserve11150011272D 0 0.00000 0.000001088007 33 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 161617 > CCOC(=O)C=CSC[CH](N)C(=O)OCC > 2d79f19ee9f6169c $$$$ 161618 ROtclserve11150011272D 0 0.00000 0.000001088014 21 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 161618 > N[CH](CSC=CC(O)=O)C(O)=O > f0a16d99e2cb0251 $$$$ 161619 ROtclserve11150011272D 0 0.00000 0.000001088039 22 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 161619 > 41108-57-0 > OC(=O)CCCSC=CC(O)=O > 152523f3e3507209 $$$$ 161620 ROtclserve11150011272D 0 0.00000 0.000001088045 22 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 161620 > 41108-58-1 > OC(=O)CCCSC=CC(O)=O > 152523f3e3507209 $$$$ 161621 ROtclserve11150011272D 0 0.00000 0.000001088051 19 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 161621 > 41108-53-6 > OC(=O)CCSC=CC(O)=O > cd8109697d98876d $$$$ 161622 ROtclserve11150011272D 0 0.00000 0.000001088076 19 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 161622 > 41108-54-7 > OC(=O)CCSC=CC(O)=O > cd8109697d98876d $$$$ 161623 ROtclserve11150011272D 0 0.00000 0.000001088101 22 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 161623 > 41108-61-6 > COC(=O)CCSC=CC(O)=O > aa419a1aefa0e28b $$$$ 161624 ROtclserve11150011272D 0 0.00000 0.000001088125 28 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 161624 > 41108-59-2 > CCOC(=O)C=CSCCCC(O)=O > 9e26e2c194ddc150 $$$$ 161625 ROtclserve11150011272D 0 0.00000 0.00000119198 999-99-9 43 43 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6261 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6261 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4921 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9511 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5691 -1.8184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4921 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4921 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5480 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -0.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1027 1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1121 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4921 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8721 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 161625 > 999-99-9 > CCOC(=O)CC1NCCS1.CC2=CC=C(C=C2)S(O)(=O)=O > a3a8c2a396b305eb $$$$ 161626 ROtclserve11150011272D 0 0.00000 0.000001088134 24 23 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 161626 > CCOC(=O)C(Br)=CSCCN > 4b3400f4b360bbe4 $$$$ 161627 ROtclserve11150011272D 0 0.00000 0.000001088156 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 8 11 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 161627 > NCCSC=C(Br)C(=O)OCC1=CC=C(Br)C=C1 > ff18ca5cd79df586 $$$$ 161628 ROtclserve11150011272D 0 0.00000 0.000001088167 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 161628 > CC1=CC=C(SC=CC(=O)NC2=CC=CC=C2)C=C1 > c05abc947239cfd8 $$$$ 161629 ROtclserve11150011272D 0 0.00000 0.000001088169 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 161629 > CC1=CC=C(SC=CC(=O)NC2=CC=CC=C2)C=C1 > c05abc947239cfd8 $$$$ 161630 ROtclserve11150011272D 0 0.00000 0.00000119203 999-99-9 37 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3913 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3913 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4142 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 18 19 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 161630 > 999-99-9 > CC1=CC=C(C=C1)S(O)(=O)=O.NCCSC=CC(O)=O > 12d5cc9da4564c83 $$$$ 161631 ROtclserve11150011272D 0 0.00000 0.000001088181 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161631 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=CC=C4)C=CC=C1 > 8b10ca9502a7a798 $$$$ 161632 ROtclserve11150011272D 0 0.00000 0.000001088184 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161632 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(Cl)C=CC=C3)C4=CC=C(C)C=C4)C=CC=C1 > 6feda343f03bc7f5 $$$$ 161633 ROtclserve11150011272D 0 0.00000 0.000001088187 53 56 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 18 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 161633 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=C(Cl)C=CC=C4 > 6e594c814bc227a8 $$$$ 161634 ROtclserve11150011272D 0 0.00000 0.000001088202 53 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161634 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=C(Cl)C=CC=C4)C=CC=C1 > 229383afb2e514c8 $$$$ 161635 ROtclserve11150011272D 0 0.00000 0.000001088214 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 161635 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=CC=C4)C=CC=C1 > 36995d3e8f34e2db $$$$ 161636 ROtclserve11150011272D 0 0.00000 0.000001088216 52 55 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 161636 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Cl)C=C3)C4=CC=C(C)C=C4)C=CC=C1 > 60cb1274be4d04ec $$$$ 161637 ROtclserve11150011272D 0 0.00000 0.000001088221 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 32 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 161637 > COC1=CC=C(C=C1)N2C(=O)C(=NNC3=C(OC)C=CC=C3)C(=O)N(C2=S)C4=CC=C(Cl)C=C4 > 861cfca711c7f1af $$$$ 161638 ROtclserve11150011272D 0 0.00000 0.000001088228 53 56 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 18 26 2 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 161638 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=C(OC)C=CC=C3)C4=CC=C(Cl)C=C4)C=CC=C1 > 4db80758ed79ab82 $$$$ 161639 ROtclserve11150011272D 0 0.00000 0.000001088243 49 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 2 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 161639 > COC1=C(NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=C(Br)C=C3)C4=CC=CC=C4)C=CC=C1 > 888437adce933f9c $$$$ 161813 ROtclserve11150011272D 0 0.00000 0.000001088246 42 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.1302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 -0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 0.9324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2072 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 0.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.2431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4499 4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 2.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 4.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -0.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8004 -0.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 0.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5708 1.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7094 2.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 2.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 1.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 4.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 5.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 5.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 1.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 161813 > 61552-44-1 > CC(=O)OC[CH]1O[CH](C[CH]1OC(C)=O)N2C=NC3=C(S)N=C(N)N=C23 > 6bf21702da40848e $$$$ 161945 ROtclserve11150011272D 0 0.00000 0.000001088263 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 161945 > 886-60-2 > S=C(NC1=CC=CC=C1)NC2=CC=CC=N2 > ec9adf0605427ffd $$$$ 162038 ROtclserve11150011272D 0 0.00000 0.000001088266 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 162038 > CNC(=O)ON=CC1=CC(=CC=C1)OC > f594d8c58dbdd32e $$$$ 162039 ROtclserve11150011272D 0 0.00000 0.000001088270 44 46 0 0 0 0 0 0 0 0 1 V2000 5.9641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -5.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -6.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -6.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -5.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 5.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 6.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 6.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 5.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 162039 > O=C(CCN1CC1)NC2=CC=C(NC(=O)CCN3CC3)C=C2 > 9c1feaace5014a43 $$$$ 162040 ROtclserve11150011272D 0 0.00000 0.000001088287 34 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 162040 > CNC(=O)ON=CC1=CC=CC(=C1)C=NOC(=O)NC > 103eacd723e80e58 $$$$ 162041 ROtclserve11150011272D 0 0.00000 0.000001088292 19 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 3 0 0 0 0 2 6 1 0 0 0 0 6 7 3 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 162041 > 46177-21-3 > O=C(C(C#N)C#N)C1=CC=CC=C1 > 48751112bb344d52 $$$$ 162042 ROtclserve11150011272D 0 0.00000 0.000001088296 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 162042 > 5071-96-5 > COC1=CC=CC(=C1)CN > f982da841e30aceb $$$$ 162043 ROtclserve11150011272D 0 0.00000 0.000001088307 27 27 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 7 12 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 162043 > OC(CC(=O)C1=C(Br)C=CC=C1)(C(F)(F)F)C(F)(F)F > 5a46c0a3d0e880f4 $$$$ 162044 ROtclserve11150011272D 0 0.00000 0.000001088320 26 26 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 162044 > O[CH](C=C(C(F)(F)F)C(F)(F)F)C1=CC(=CC=C1)Cl > 9afc9a9fa2431c0e $$$$ 162045 ROtclserve11150011272D 0 0.00000 0.000001088331 33 34 0 0 0 0 0 0 0 0 1 V2000 4.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -2.7672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.7673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.1334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 13 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 162045 > OC(CC(=O)C1=C2C=CC=CC2=CC=C1)(C(F)(F)F)C(F)(F)F > 40e4fdb505c09cd1 $$$$ 162046 ROtclserve11150011272D 0 0.00000 0.000001088344 39 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 162046 > COC1=CC(=CC(=C1OC)OC)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 087cc1bbe2d202bd $$$$ 162047 ROtclserve11150011272D 0 0.00000 0.000001088362 57 57 0 0 0 0 0 0 0 0 1 V2000 9.4282 -2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 4.3661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 3.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.7679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7943 -4.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1182 -1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 31 32 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 25 35 1 0 0 0 0 27 36 2 0 0 0 0 3 37 2 0 0 0 0 38 39 1 0 0 0 0 2 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 43 1 0 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 1 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 6 49 1 0 0 0 0 8 50 1 0 0 0 0 10 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 22 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 162047 > OC(CC(=O)C1=CC(=CC(=C1)CC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC(=O)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 8431de577ead8603 $$$$ 162048 ROtclserve11150011272D 0 0.00000 0.000001088364 31 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 162048 > 75227-18-8 > CCOC(=O)CCC(=O)C1=CC(=CC=C1)[N+]([O-])=O > 46118180cae23e66 $$$$ 162049 ROtclserve11150011272D 0 0.00000 0.000001088376 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.9503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.2183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.9503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.2183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 3 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M END > 162049 > 35444-07-6 > FC(F)(F)C(=CC(=O)C1=C2C=CC=CC2=CC=C1)C(F)(F)F > 6fc504d7278ed65a $$$$ 162050 ROtclserve11150011272D 0 0.00000 0.000001088397 28 29 0 0 0 0 0 0 0 0 1 V2000 8.1320 0.9639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -2.0294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -1.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 -1.0256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -0.4007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 1.3352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 2.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 162050 > 35474-71-6 > FC(F)(F)C(=C1CCC2=C(C=CC=C2)C1=O)C(F)(F)F > b0ea029a9331f425 $$$$ 162051 ROtclserve11150011272D 0 0.00000 0.000001088406 36 38 0 0 0 0 0 0 0 0 1 V2000 6.3981 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 2.9503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 1.2183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.5843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 2.9503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 1.2183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 14 26 1 0 0 0 0 3 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 M END > 162051 > FC(F)(F)C(=CC(=O)C1=C2C=CC=CC2=CC3=C1C=CC=C3)C(F)(F)F > 9844b3232674af58 $$$$ 162052 ROtclserve11150011272D 0 0.00000 0.000001088419 26 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 162052 > CC(C)CC(=O)C=C(C(F)(F)F)C(F)(F)F > 5d6fd8ee5b23b48d $$$$ 162053 ROtclserve11150011272D 0 0.00000 0.000001088425 28 27 0 0 0 0 0 0 0 0 1 V2000 5.4495 -2.0649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -0.1989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 0.2670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -1.5649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -2.1989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -0.8329 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -2.5649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 -0.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -0.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 0.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 1.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 2.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 162053 > CC(C)CC(=O)CC(Cl)(C(F)(F)F)C(F)(F)F > 59780ff9afe218ab $$$$ 162054 ROtclserve11150011272D 0 0.00000 0.000001088436 36 38 0 0 0 0 0 0 0 0 2 V2000 3.8117 -3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.2708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -3.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -3.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -3.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -2.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 1.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 2.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M CHG 1 2 1 M END > 162054 > C[N+]12CCCC3=C1C(=CC(=C3)CO)CCC2 > 042f93488641490c $$$$ 162055 ROtclserve11150011272D 0 0.00000 0.000001088442 31 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4122 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0303 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 162055 > COC1=CC2=C3N(CCCC3=C1)CCC2=O > 3333e9781afdb309 $$$$ 162056 ROtclserve11150011272D 0 0.00000 0.000001088446 29 29 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 162056 > 34848-22-1 > O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C1=CC(=CC=C1)Cl > c8defe20ff69d823 $$$$ 162057 ROtclserve11150011272D 0 0.00000 0.000001088449 31 31 0 0 0 0 0 0 0 0 2 V2000 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 2 6 1 12 -1 M END > 162057 > 34848-24-3 > O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C1=CC=C(C=C1)[N+]([O-])=O > 2b5ab4bf62bf6a27 $$$$ 162058 ROtclserve11150011272D 0 0.00000 0.000001088451 39 39 0 0 0 0 0 0 0 0 1 V2000 5.8742 1.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 -4.1603 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 -4.0557 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 -3.3513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1467 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -2.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -1.8264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.7344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 0.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1062 3.4282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 3.9282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1062 2.4282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 4.1603 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 2.7942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 4.1603 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4111 1.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 2.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 0.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 -1.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -0.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -1.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -1.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 0.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 18 1 0 0 0 0 7 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 162058 > CN1C(=CC=C1CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F > 4101c2b47f2d54ca $$$$ 162059 ROtclserve11150011272D 0 0.00000 0.000001088455 25 26 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 162059 > 52239-76-6 > [O-][N+](=O)C1=CC(=CC=C1)C2=NNC(=O)CC2 > b41c37cfe392a5b1 $$$$ 162060 ROtclserve11150011272D 0 0.00000 0.000001088459 26 26 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 162060 > 34848-26-5 > O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C1=CC=CS1 > a83355360fafe9c7 $$$$ 162061 ROtclserve11150011272D 0 0.00000 0.000001088464 33 34 0 0 0 0 0 0 0 0 2 V2000 7.6249 -0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.1040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.1040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9885 -1.6007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1349 1.6308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1349 1.6347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6315 0.7629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3580 -0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0732 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0732 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3580 1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6225 -1.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -0.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 2.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 11 24 1 0 0 0 0 1 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 162061 > 35474-72-7 > OC([CH]1CCC2=C(C=C(C=C2)[N+]([O-])=O)C1=O)(C(F)(F)F)C(F)(F)F > de6ed4cf1c7b35d2 $$$$ 162062 ROtclserve11150011272D 0 0.00000 0.000001088469 25 26 0 0 0 0 0 0 0 0 1 V2000 5.3461 -2.6643 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.5430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.4749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 0.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4449 2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 1.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6907 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 0.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -1.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 0.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 3.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 2.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 2.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 0.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 -0.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3460 -0.2295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 162062 > 35474-70-5 > FC(F)(Cl)C(=C1[CH]2CC[CH](C2)C1=O)C(F)(F)Cl > a32a1b151e4fd0d3 $$$$ 162063 ROtclserve11150011272D 0 0.00000 0.000001088481 29 29 0 0 0 0 0 0 0 0 2 V2000 4.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 162063 > OC(CC(=O)C1=C(C=CC=C1)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F > dd041c2ec0c03b15 $$$$ 162064 ROtclserve11150011272D 0 0.00000 0.000001088495 36 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 3 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 162064 > 35443-96-0 > COC1=CC(=CC(=C1OC)OC)C(=O)C=C(C(F)(F)F)C(F)(F)F > 9fa48d47e582b211 $$$$ 162065 ROtclserve11150011272D 0 0.00000 0.000001088504 30 31 0 0 0 0 0 0 0 0 2 V2000 9.8641 0.9639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1205 -2.0294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 -1.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -1.0256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0053 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0053 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3580 2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4928 -0.4007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4995 1.3352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 2.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 162065 > 35474-73-8 > [O-][N+](=O)C1=CC2=C(CCC(C2=O)=C(C(F)(F)F)C(F)(F)F)C=C1 > 018048d915b0e38e $$$$ 162066 ROtclserve11150011272D 0 0.00000 0.000001088509 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 162066 > OC(CC(=O)C1=CC=C(C=C1)C#N)(C(F)(F)F)C(F)(F)F > 569f902bca204406 $$$$ 162067 ROtclserve11150011272D 0 0.00000 0.000001088526 59 60 0 0 0 0 0 0 0 0 1 V2000 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 162067 > CC1=C(OCC=C)C(=CC(=C1)C(C)(C)C2=CC(=C(OCC=C)C(=C2)C)C)C > fb57bcfd30f18685 $$$$ 162068 ROtclserve11150011272D 0 0.00000 0.000001088551 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9127 3.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 4.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 4.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 162068 > COC1=CC=CC(=C1)CNC(=O)CCN2CC2 > 403806e7dc48632c $$$$ 162069 ROtclserve11150011272D 0 0.00000 0.000001088576 33 34 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M CHG 1 6 1 M END > 162069 > COC1=CC(=CC=C1)C(=O)NC[N+]2=CC=CC=C2 > 709c214d7f7cdb56 $$$$ 162070 ROtclserve11150011272D 0 0.00000 0.000001088601 44 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > 162070 > CCOC(CNC(=O)NC1CCCCC1)OCC > fdf700adfdac8c9f $$$$ 162071 ROtclserve11150011272D 0 0.00000 0.000001088613 41 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 162071 > COC(CN(C)C(=O)NC1CCCCC1)OC > 8d04c08666a66268 $$$$ 162072 ROtclserve11150011272D 0 0.00000 0.000001088629 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 162072 > C1CCC(CC1)NC2=NC=CO2 > c06e91f50aaeb753 $$$$ 162073 ROtclserve11150011272D 0 0.00000 0.000001088637 33 34 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M CHG 1 6 1 M END > 162073 > COC1=CC=C(C=C1)C(=O)NC[N+]2=CC=CC=C2 > 42b5dfbdbd3f6ea2 $$$$ 162074 ROtclserve11150011272D 0 0.00000 0.000001088650 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5691 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -3.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 -3.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 162074 > CN1C=CN(C2CCCCC2)C1=O > 7c3ba5331b13ad96 $$$$ 162075 ROtclserve11150011272D 0 0.00000 0.000001088655 26 27 0 0 0 0 0 0 0 0 1 V2000 4.5691 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -3.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 -3.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 162075 > O=C1NC=CN1C2CCCCC2 > a48d73440dc6cd42 $$$$ 162076 ROtclserve11150011272D 0 0.00000 0.000001088659 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 162076 > 42833-31-8 > CN1CCC(=CC1)N2CCOCC2 > 5ab1d38b1c514bb7 $$$$ 162077 ROtclserve11150011272D 0 0.00000 0.000001088667 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 162077 > ClCCNC(=O)OC1=C2CCCCC2=CC=C1 > d7a5fc6928d21ea7 $$$$ 162078 ROtclserve11150011272D 0 0.00000 0.000001088683 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 162078 > CC1=C(C)C(=C(C)C(=C1)C)NC(=O)NCCCl > 767ef8818e70ed4d $$$$ 162079 ROtclserve11150011272D 0 0.00000 0.000001088698 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 162079 > 54877-27-9 > ClC1=C(CCCBr)C=CC=C1 > cab0e569d0d31223 $$$$ 162080 ROtclserve11150011272D 0 0.00000 0.000001088718 18 19 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.8776 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 0.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 1 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 162080 > 15115-60-3 > BrC1=CC=CC2=C1CCC2=O > 65cfa8f2c902d4a2 $$$$ 162081 ROtclserve11150011272D 0 0.00000 0.000001088719 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 162081 > ClCCNC(=O)NC1=CC2=C(CCC2)C=C1 > f924685c855f6cd1 $$$$ 162082 ROtclserve11150011272D 0 0.00000 0.000001088740 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 162082 > 62491-89-8 > ClCCNC(=O)NC1=CC=CC=N1 > 14505232d4d23fb1 $$$$ 162083 ROtclserve11150011272D 0 0.00000 0.000001088762 29 31 0 0 0 0 0 0 0 0 1 V2000 8.5766 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7420 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7420 -1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 -1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -1.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -1.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 162083 > C1CC2=CC=C(NC3=NCCO3)C=C2C1 > de4b44f92d73033a $$$$ 162084 ROtclserve11150011272D 0 0.00000 0.000001088766 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 162084 > C[CH]1C[CH](C)C[CH](C1)NC(=O)NCCCl > f18fe8a95b94f9f0 $$$$ 162085 ROtclserve11150011272D 0 0.00000 0.000001088791 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 162085 > CC1=C(NC(=O)NCCCl)C(=CC=C1)Cl > eb12355087ccb2af $$$$ 162086 ROtclserve11150011272D 0 0.00000 0.000001088816 25 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 162086 > 33588-16-8 > CC1=C(NC2=NCCO2)C(=CC=C1)Cl > b8ba952f78169a73 $$$$ 162087 ROtclserve11150011272D 0 0.00000 0.000001088819 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 162087 > OC(CC(=O)C1=CC=CO1)(C(F)(F)F)C(F)(F)F > 4b12f741dc22ba3f $$$$ 162088 ROtclserve11150011272D 0 0.00000 0.000001088837 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 162088 > CC(=O)C1=CC=C(C=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > c1238cc50dcca538 $$$$ 162089 ROtclserve11150011272D 0 0.00000 0.000001088853 32 33 0 0 0 0 0 0 0 0 2 V2000 4.2321 0.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.1281 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9962 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 2.1281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9962 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.1281 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.7621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.2621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.5507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M CHG 2 6 1 12 -1 M END > 162089 > OC(CC1=NC2=CC=C(C=C2C=C1)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F > 9953a83d395efd7a $$$$ 162090 ROtclserve11150011272D 0 0.00000 0.000001088860 26 26 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 162090 > 35443-89-1 > [O-][N+](=O)C1=C(C=CC=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > 98a82a46171892d3 $$$$ 162091 ROtclserve11150011272D 0 0.00000 0.000001088865 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 162091 > 35444-04-3 > FC(F)(F)C(=CC(=O)C1=CC=C(C=C1)C#N)C(F)(F)F > 43113923b6be7098 $$$$ 162092 ROtclserve11150011272D 0 0.00000 0.000001088875 42 42 0 0 0 0 0 0 0 0 1 V2000 5.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 5.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -4.9999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -4.3661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3426 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 2 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 162092 > OC(CC(=O)C1=CC=C(C=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > a19f0408e877818c $$$$ 162093 ROtclserve11150011272D 0 0.00000 0.000001088883 51 51 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > 162093 > 34844-22-9 > CCCCCCCC[CH](C(=O)C1=CC=CC=C1)C(O)(C(F)(F)F)C(F)(F)F > b10a64db2568c925 $$$$ 162094 ROtclserve11150011272D 0 0.00000 0.000001088887 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 162094 > NC1=CC=C(C=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 5298c603d97747a8 $$$$ 162095 ROtclserve11150011272D 0 0.00000 0.000001088896 33 34 0 0 0 0 0 0 0 0 1 V2000 4.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -3.2499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.6161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 0.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 13 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 M END > 162095 > OC(CC(=O)C1=C2C=CC=CC2=C(Cl)C=C1)(C(F)(F)F)C(F)(F)F > 4004e3bdaccfa87a $$$$ 162096 ROtclserve11150011272D 0 0.00000 0.000001088909 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 162096 > 35444-09-8 > FC(F)(F)C(=CC(=O)C1=CC=CO1)C(F)(F)F > 5346207d28367457 $$$$ 162097 ROtclserve11150011272D 0 0.00000 0.000001088934 36 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 7 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 22 2 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 12 24 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 162097 > FC(F)(F)C(=CC(=O)C1=CC=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F)C(F)(F)F > ca90f38681c52ae8 $$$$ 162098 ROtclserve11150011272D 0 0.00000 0.000001088946 29 30 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 162098 > NC(=S)N1N=C(CCC1=O)C2=CC(=CC=C2)[N+]([O-])=O > 28554b163695225d $$$$ 162099 ROtclserve11150011272D 0 0.00000 0.000001088950 37 38 0 0 0 0 0 0 0 0 1 V2000 4.4495 1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4836 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -0.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -3.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 2.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 2.2848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 1.0601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -0.8024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 -0.9613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 0.1635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 1.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 0.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 3.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 3.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 0.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -1.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -2.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -3.6813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -2.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -1.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 162099 > OC([CH](C1=CC=CC=C1)C(=O)C2=CC=CC=C2)(C(F)(F)F)C(F)(F)F > f4e03771b82e35dc $$$$ 162100 ROtclserve11150011272D 0 0.00000 0.000001088956 42 43 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 22 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 M CHG 6 6 1 9 -1 10 1 14 -1 24 1 26 -1 M END > 162100 > [O-][N+](=O)C1=CC=CC(=C1)C(=O)CCC(=O)NNC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O > 4c13b317fb723fbc $$$$ 162101 ROtclserve11150011272D 0 0.00000 0.000001088969 27 27 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 2 9 1 14 -1 M END > 162101 > ON=C(CCC(O)=O)C1=CC=CC(=C1)[N+]([O-])=O > a31e3bc13da0d1c1 $$$$ 162102 ROtclserve11150011272D 0 0.00000 0.000001088994 24 24 0 0 0 0 0 0 0 0 1 V2000 5.1261 -0.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.8466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9511 -1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.6534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 0.6534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 2.3854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 1.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.3854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -2.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.6866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 162102 > OC(C(=O)[CH]1CCOC1=O)(C(F)(F)F)C(F)(F)F > da9effedc6297343 $$$$ 162103 ROtclserve11150011272D 0 0.00000 0.000001089016 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 3 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M END > 162103 > 35554-25-7 > FC(F)(F)C(=CC(=O)C1=C2C=CC=CC2=C(Cl)C=C1)C(F)(F)F > 128f2deef06d98d4 $$$$ 162104 ROtclserve11150011272D 0 0.00000 0.000001089033 53 53 0 0 0 0 0 0 0 0 1 V2000 3.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > 162104 > 34848-29-8 > CCCCCCCC[CH]([CH](O)C1=CC=CC=C1)C(O)(C(F)(F)F)C(F)(F)F > 78d541cb88f1534e $$$$ 162105 ROtclserve11150011272D 0 0.00000 0.000001089035 33 36 0 0 0 0 0 0 0 0 1 V2000 5.4791 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3171 -2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.5852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 -0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8649 -1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0871 -2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 -0.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 -1.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -3.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4431 -3.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 0.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 3.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 3.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 2.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 2.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 2.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3212 -0.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 -2.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 1 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 162105 > C1CN=C(NC2=CC=CC3=C2CC4=CC=CC=C34)O1 > 36d287447df77848 $$$$ 162106 ROtclserve11150011272D 0 0.00000 0.000001089036 28 30 0 0 0 0 0 0 0 0 1 V2000 9.4426 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8590 0.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8590 -1.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 -1.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 0.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 162106 > C1CN=C(NCC2=CC=C3OCOC3=C2)O1 > 93058fe90c6a8c95 $$$$ 162107 ROtclserve11150011272D 0 0.00000 0.000001089061 39 42 0 0 0 0 0 0 0 0 1 V2000 3.5675 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -0.0685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 1.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -0.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 3.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 0.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -3.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -3.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 -1.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8104 1.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2218 1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 2.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 0.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 162107 > C1CN=C(NC2C3=C(CCC4=C2C=CC=C4)C=CC=C3)O1 > fa63e813f127c6a1 $$$$ 162108 ROtclserve11150011272D 0 0.00000 0.000001089074 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 162108 > COC1=C(OC)C=C(CNC(=O)NCCCl)C=C1 > b5b6e13f84bebe04 $$$$ 162109 ROtclserve11150011272D 0 0.00000 0.000001089089 41 43 0 0 0 0 0 0 0 0 1 V2000 5.7109 1.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -0.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6189 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3096 0.8826 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 -1.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -0.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 0.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 0.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 3.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -3.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -3.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 1.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 0.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2870 -0.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0650 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 162109 > ClCCNC(=O)NC1C2=C(CCC3=C1C=CC=C3)C=CC=C2 > 42ba839665d77dbd $$$$ 162110 ROtclserve11150011272D 0 0.00000 0.00000119287 1277-49-2 19 28 0 0 0 0 0 0 0 0 3 V2000 5.2097 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 -0.9969 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.7897 -0.5354 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 4.3696 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 0.6935 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.1590 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 1.4173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 2.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 0.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 11 2 M END > 162110 > 1277-49-2 > CC(O)[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10 > 126d58c3fec76251 $$$$ 162111 ROtclserve11150011272D 0 0.00000 0.00000119288 12193-78-1 20 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4842 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 162111 > 12193-78-1 > CC(=NO)C12C3=C4C5=C1[Fe]23456789C%10C6=C7C8=C9%10 > ece28327152efeb1 $$$$ 162112 ROtclserve11150011272D 0 0.00000 0.000001089114 30 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 162112 > 23550-76-7 > C1OC2=C(O1)C=C(C=C2)C=NNC3=CC=CC=C3 > 4e5b6079f7897520 $$$$ 162113 ROtclserve11150011272D 0 0.00000 0.000001089116 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.4393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1213 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 1.8536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 0.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 1.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -2.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 -2.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 -0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 162113 > 51314-49-9 > CC1(C)[CH](CS1(=O)=O)N2CCOCC2 > 747961a926955048 $$$$ 162114 ROtclserve11150011272D 0 0.00000 0.000001089131 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 162114 > 35364-85-3 > CCOC(OCC)C1=C(Cl)C=CC=C1Cl > 9a7cedc4b00bd2d0 $$$$ 162115 ROtclserve11150011272D 0 0.00000 0.000001089145 23 24 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.5173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 162115 > 59820-83-6 > CC1=CC2=C(OCCO2)C=C1[N+]([O-])=O > 0bd82a6d62a1908c $$$$ 162116 ROtclserve11150011272D 0 0.00000 0.000001089147 27 29 0 0 0 0 0 0 0 0 2 V2000 3.9890 2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.9023 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.7978 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.5714 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5556 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5450 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9971 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0151 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5604 1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0013 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3574 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1231 -2.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5492 -2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 -0.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 -1.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1770 1.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2248 2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 2.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 4 5 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M CHG 2 4 1 5 -1 M END > 162116 > 88909-93-7 > [N-]=[N+]=NC(=O)C1=C2CC3=CC=CC=C3C2=CC=C1 > 74cccca4c7937144 $$$$ 162117 ROtclserve11150011272D 0 0.00000 0.000001089150 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5714 2.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 0.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7312 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 -1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9427 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 -2.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -2.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7360 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8681 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 0.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1768 -0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5330 -2.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2987 -3.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7248 -2.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -0.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -1.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3526 1.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4004 2.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 0.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 2.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 2.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 1.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 162117 > BrCCNC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1 > d8641522a79fe935 $$$$ 162118 ROtclserve11150011272D 0 0.00000 0.000001089170 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 162118 > CN1CCC(CC1)=C(C#N)C#N > dc4bb965cdeff82b $$$$ 162119 ROtclserve11150011272D 0 0.00000 0.000001089174 34 35 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 1 6 1 M END > 162119 > COC1=CC(=CC=C1)C(=O)NC[N+]2=CC(=CC=C2)O > 70cb8882db7b7bd7 $$$$ 162120 ROtclserve11150011272D 0 0.00000 0.000001089199 27 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 4.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 3.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 3.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 4.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 162120 > ClC1=CC=C(OC(=O)CCN2CC2)C=C1 > 62b64026f0d81d75 $$$$ 162121 ROtclserve11150011272D 0 0.00000 0.000001089224 15 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > 162121 > CON(C)C=C > 97c3c74b9a52df94 $$$$ 162122 ROtclserve11150011272D 0 0.00000 0.000001089232 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 3.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 4.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 162122 > C[CH]1CN1CCC(=O)NC2=CC(=C(Cl)C=C2)Cl > d3c8afdcc0092baf $$$$ 162123 ROtclserve11150011272D 0 0.00000 0.000001089257 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 2.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 3.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 3.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 2.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 162123 > CC[CH]1CN1CCC(=O)NC2=CC=CC=C2 > b3f7269b2b83c04e $$$$ 162124 ROtclserve11150011272D 0 0.00000 0.000001089282 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 162124 > 6190-94-9 > CCOC(CN=CC1=NC=CC=C1)OCC > 74a7a132fb82a8c0 $$$$ 162125 ROtclserve11150011272D 0 0.00000 0.000001089287 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 162125 > CCOC(CN=C[CH]1CCC=CO1)OCC > 951463174a9b34bb $$$$ 162126 ROtclserve11150011272D 0 0.00000 0.000001089302 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 162126 > CCOC(CN=CC1=C2C=CC=CC2=CC=C1)OCC > 81befa66bdd33c20 $$$$ 162127 ROtclserve11150011272D 0 0.00000 0.000001089311 37 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > 162127 > CCCCCCCCC(=O)N(C)OC > f881034c629a7ead $$$$ 162128 ROtclserve11150011272D 0 0.00000 0.000001089319 29 30 0 0 0 0 0 0 0 0 1 V2000 4.8535 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -0.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -0.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -0.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 162128 > CN1C=COC1=NC2CCCCC2 > ea7ccb26f9a5ce4c $$$$ 162129 ROtclserve11150011272D 0 0.00000 0.000001089322 56 58 0 0 0 0 0 0 0 0 1 V2000 4.9848 -0.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -1.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.9006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3580 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 0.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8563 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3463 -0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8363 -1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3262 -2.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3263 -2.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 -2.3704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -1.3705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -2.8804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 -2.2738 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -3.1224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3648 -0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 0.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9862 0.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3734 1.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5526 0.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9662 -0.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5202 -2.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3190 -3.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 -2.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3334 -2.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 22 25 2 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 7 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 162129 > COC1=CC(=CC(=C1)OC)[CH](C2=C3C=C(OC)C(=CC3=CC=N2)OC)C(O)(C(F)(F)F)C(F)(F)F > 61b34fe791f42a59 $$$$ 162130 ROtclserve11150011272D 0 0.00000 0.000001089325 48 48 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 162130 > 35444-13-4 > CCCCCCCCC(C(=O)C1=CC=CC=C1)=C(C(F)(F)F)C(F)(F)F > 45915aacde676b72 $$$$ 162131 ROtclserve11150011272D 0 0.00000 0.000001089326 6 5 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 162131 > 21259-75-6 > FC(F)(F)S > 26e12cf01bcf39c0 $$$$ 162132 ROtclserve11150011272D 0 0.00000 0.000001089327 34 35 0 0 0 0 0 0 0 0 1 V2000 7.2124 -1.9317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 -1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -2.4217 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 -0.9319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 -2.6321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -1.7604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -2.6437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 2.6437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 2.1470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 2.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 0.6514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 -0.3524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 1.5155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 1.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 5 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 14 26 1 0 0 0 0 25 27 1 0 0 0 0 12 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 M END > 162132 > CC1=CC2=C(NC(OC2(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C=C1 > 9e2c03ee3cffaf82 $$$$ 162133 ROtclserve11150011272D 0 0.00000 0.000001089328 29 31 0 0 0 0 0 0 0 0 1 V2000 4.5817 -1.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -0.3951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5726 0.6049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4046 -0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6634 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -0.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 1.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0948 2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -1.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 -0.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -0.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 -0.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9959 -0.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 0.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8754 1.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 1.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 0.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2116 2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4126 3.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 2.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 162133 > C1CN=C(N[CH]2C[CH]3CC[CH]2C3)O1 > 518e84dcaaee67b1 $$$$ 162134 ROtclserve11150011272D 0 0.00000 0.000001089341 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 14 4 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 162134 > CC1=CC(=O)[CH](C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O1 > 011bb111bdd6e1aa $$$$ 162135 ROtclserve11150011272D 0 0.00000 0.000001089349 38 40 0 0 0 0 0 0 0 0 1 V2000 5.5161 3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 2.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 3.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 162135 > CC(=O)NCC1=CC2=C3N(CCCC3=C1)CCC2 > 4212a0cec12f87e3 $$$$ 162136 ROtclserve11150011272D 0 0.00000 0.000001089360 32 31 0 0 0 0 0 0 0 0 1 V2000 6.4154 -2.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.4273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 3.1685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.7202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.2707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.9437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -0.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -0.0953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -1.9273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -2.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -1.1952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -3.0613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -0.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 2.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 162136 > 68325-20-2 > OC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F > b2757b324a8fb68f $$$$ 162137 ROtclserve11150011272D 0 0.00000 0.000001089361 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 162137 > 34844-33-2 > OC(CC(=O)C1=CC=CO1)(C(F)(F)Cl)C(F)(F)Cl > b4020e09bec676af $$$$ 162138 ROtclserve11150011272D 0 0.00000 0.000001089386 23 23 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.7514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 162138 > O[CH](C=C(C(F)(F)F)C(F)(F)F)C1=CC=CS1 > 1251958ec1f0bda1 $$$$ 162139 ROtclserve11150011272D 0 0.00000 0.000001089391 26 26 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 162139 > 34848-40-3 > O[CH](CC(O)(C(F)(F)Cl)C(F)(F)Cl)C1=CC=CS1 > 158260fcf8702c4f $$$$ 162140 ROtclserve11150011272D 0 0.00000 0.000001089416 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 162140 > CCOC(=O)CN=C[CH]1CCC=CO1 > fc4b84040f851e70 $$$$ 162141 ROtclserve11150011272D 0 0.00000 0.000001089425 62 63 0 0 0 0 0 0 0 0 1 V2000 5.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 22 31 1 0 0 0 0 24 32 2 0 0 0 0 3 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 162141 > CC1=CC=CC(=C1C)NC(=O)NCCOC(=O)OCCNC(=O)NC2=C(C)C(=CC=C2)C > fc7b8697cccc29f1 $$$$ 162142 ROtclserve11150011272D 0 0.00000 0.000001089426 68 69 0 0 0 0 0 0 0 0 1 V2000 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 7.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 29 1 0 0 0 0 24 30 2 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 M END > 162142 > C[CH]1CCCC[CH]1NC(=O)NCCOC(=O)OCCNC(=O)N[CH]2CCCC[CH]2C > e393a23e14cece5a $$$$ 162143 ROtclserve11150011272D 0 0.00000 0.000001089448 34 35 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 0.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 162143 > OC([CH](C1=CC=CC=C1)C2=CC=CC=N2)(C(F)(F)F)C(F)(F)F > fb9a4f3eee70ef4c $$$$ 162144 ROtclserve11150011272D 0 0.00000 0.000001089450 31 31 0 0 0 0 0 0 0 0 2 V2000 4.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 162144 > 34848-25-4 > O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C1=CC(=CC=C1)[N+]([O-])=O > 49b9675c87c626d9 $$$$ 162145 ROtclserve11150011272D 0 0.00000 0.000001089456 28 28 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 14 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 162145 > O[CH](C=C(C(F)(F)F)C(F)(F)F)C1=CC(=CC=C1)[N+]([O-])=O > f332439767c26cbf $$$$ 162146 ROtclserve11150011272D 0 0.00000 0.000001089457 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 162146 > C[CH](NC1=NCCO1)C2=C(C)C=C(C)C=C2 > 392952caff43046d $$$$ 162147 ROtclserve11150011272D 0 0.00000 0.000001089482 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 162147 > CC1=CC=CC(=C1Cl)NC(=O)NCCCl > 17de7709fa439c73 $$$$ 162148 ROtclserve11150011272D 0 0.00000 0.000001089502 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 162148 > C[CH]1CCC[CH](C)N1NC(=O)NCCCl > 942051d2df54663b $$$$ 162149 ROtclserve11150011272D 0 0.00000 0.000001089527 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 162149 > C[CH]1CCC[CH](C)N1NC2=NCCO2 > c59b05b9401ade0b $$$$ 162150 ROtclserve11150011272D 0 0.00000 0.000001089552 22 21 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 162150 > 74227-65-9 > CN(C)NC(=O)NCCCl > c209f653d0054db7 $$$$ 162151 ROtclserve11150011272D 0 0.00000 0.000001089577 26 25 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 162151 > 13908-02-6 > CC(C)(C)NC(=O)NCCCl > a1813b7f60f39f8d $$$$ 162152 ROtclserve11150011272D 0 0.00000 0.000001089602 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -2.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 162152 > 63585-39-7 > CC(C)(C)NC1=NCCO1 > 9ff63abc7de58be5 $$$$ 162153 ROtclserve11150011272D 0 0.00000 0.000001089607 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 162153 > 21561-19-3 > COC1=C(NC(=O)NCCCl)C(=CC=C1)C > df473348e3eedf7c $$$$ 162154 ROtclserve11150011272D 0 0.00000 0.000001089629 30 31 0 0 0 0 0 0 0 0 1 V2000 3.2321 -0.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.6334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.2673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 162154 > OC(CC1=C2C=CC=CC2=CC=N1)(C(F)(F)F)C(F)(F)F > 86fdec0b8044940c $$$$ 162155 ROtclserve11150011272D 0 0.00000 0.000001089635 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 162155 > 34844-20-7 > C[CH](C(=O)C1=CC=CC=C1)C(O)(C(F)(F)Cl)C(F)(F)Cl > f34c80f9ccbe16de $$$$ 162156 ROtclserve11150011272D 0 0.00000 0.000001089646 29 29 0 0 0 0 0 0 0 0 2 V2000 4.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 162156 > OC(CC(=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F > 45804395cadc92f0 $$$$ 162157 ROtclserve11150011272D 0 0.00000 0.000001089669 32 32 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 162157 > 34848-27-6 > C[CH]([CH](O)C1=CC=CC=C1)C(O)(C(F)(F)Cl)C(F)(F)Cl > dfe61c1c9ec87435 $$$$ 162158 ROtclserve11150011272D 0 0.00000 0.000001089680 25 24 0 0 0 0 0 0 0 0 1 V2000 4.4836 -1.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 0.4047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 0.8706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -0.9614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 -1.5953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -0.2293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -2.0953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -2.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 0.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 0.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 1.6559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 2.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 M END > 162158 > CC(C)(O)CC(O)(C(F)(F)F)C(F)(F)F > a1a17d9b05f9e352 $$$$ 162159 ROtclserve11150011272D 0 0.00000 0.000001089681 35 35 0 0 0 0 0 0 0 0 1 V2000 4.3660 1.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 1.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > 162159 > CC1=CC=C(C=C1)[C](C)(O)CC(O)(C(F)(F)F)C(F)(F)F > 0faaa769041337d1 $$$$ 162160 ROtclserve11150011272D 0 0.00000 0.000001089686 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4483 1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.1686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 2.9192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 2.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 3.4192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 1.9192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 3.6512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.2852 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 3.6512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 0.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 2.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 1.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -3.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 162160 > NC(=O)N1C=CC(=N1)CC(O)(C(F)(F)F)C(F)(F)F > f608827e96ed47f6 $$$$ 162161 ROtclserve11150011272D 0 0.00000 0.000001089698 35 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 162161 > CCOC(CN=CC1=CC=C(Cl)C(=C1)Cl)OCC > 4f54ca907afe98a8 $$$$ 162162 ROtclserve11150011272D 0 0.00000 0.000001089709 27 28 0 0 0 0 0 0 0 0 1 V2000 6.3464 -1.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -1.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -3.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 -2.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 162162 > CNC(=O)NC1=C2C(=NN=C(O)C2=CC=C1)O > a5902f0428594e46 $$$$ 162163 ROtclserve11150011272D 0 0.00000 0.000001089711 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 4 15 2 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 162163 > 15725-14-1 > CC(=O)C(=CC1=C(Cl)C=CC=C1)C(C)=O > 023b9197d7a99675 $$$$ 162164 ROtclserve11150011272D 0 0.00000 0.000001089716 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 162164 > O=C(CCN1CC1)N2CCOCC2 > a2bd2494eb6d693b $$$$ 162165 ROtclserve11150011272D 0 0.00000 0.000001089741 47 47 0 0 0 0 0 0 0 0 1 V2000 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 M END > 162165 > 57150-25-1 > CCCCCCCCC(=O)N1C[CH](C)O[CH](C)C1 > 36dbc995a323b959 $$$$ 162166 ROtclserve11150011272D 0 0.00000 0.000001089750 43 42 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > 162166 > CCCCCCCCC(=O)NCCCOC > 61b4faaffdeb6789 $$$$ 162167 ROtclserve11150011272D 0 0.00000 0.000001089760 40 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > 162167 > CCCCCCCCC(=O)NCCOC > 86dd99cde6b5429e $$$$ 162168 ROtclserve11150011272D 0 0.00000 0.000001089769 40 39 0 0 0 0 0 0 0 0 1 V2000 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > 162168 > 35627-81-7 > CCCCCCCCC(=O)N(C)CCO > d4015c743cbbfcae $$$$ 162169 ROtclserve11150011272D 0 0.00000 0.000001089780 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 4 16 2 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 162169 > 57982-85-1 > CC(=O)C(=CC1=CC(=C(Cl)C=C1)Cl)C(C)=O > f35ae4eb42255f52 $$$$ 162170 ROtclserve11150011272D 0 0.00000 0.000001089787 34 34 0 0 0 0 0 0 0 0 1 V2000 9.8660 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -2.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4860 -2.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -1.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 -2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -1.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2584 -0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 162170 > 63021-51-2 > CCCCCCCCC(=O)N1CC1 > 3c567b553edf370d $$$$ 162171 ROtclserve11150011272D 0 0.00000 0.000001089790 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 162171 > CCCCCCCC(=O)N(C)OC > f4288088ce5e7159 $$$$ 162172 ROtclserve11150011272D 0 0.00000 0.000001089802 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 162172 > CNC(=O)OC1=C2C(=O)OC(=O)C2=CC=C1 > e5492c34cf7adcea $$$$ 162173 ROtclserve11150011272D 0 0.00000 0.000001089805 17 16 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 162173 > CON(C)C(=O)C=C > 24060bb4e671719a $$$$ 162174 ROtclserve11150011272D 0 0.00000 0.000001089813 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8090 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -2.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -3.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -5.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -5.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 4.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 3.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 3.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 4.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7591 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 5.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 5.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 162174 > CCCCCCCCC(=O)NCC1=CC=CO1 > 1fba8a84d1e5b1d3 $$$$ 162175 ROtclserve11150011272D 0 0.00000 0.000001089827 21 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 162175 > CC(=O)OC1=C2C(=O)OC(=O)C2=CC=C1 > b274e215be8909aa $$$$ 162176 ROtclserve11150011272D 0 0.00000 0.000001089830 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 162176 > 77280-30-9 > C[CH]1CN(C[CH](C)O1)C(=O)NC2=CC=C(Cl)C=C2 > 71fbf8f79694f0f0 $$$$ 162177 ROtclserve11150011272D 0 0.00000 0.000001089847 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 162177 > CNC(=O)N1C[CH](C)O[CH](C)C1 > cacff15a10633b71 $$$$ 162178 ROtclserve11150011272D 0 0.00000 0.000001089859 25 25 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 162178 > CON(C)C(=O)CCN1CC1 > 2912cae136e846ac $$$$ 162179 ROtclserve11150011272D 0 0.00000 0.000001089866 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 162179 > 52479-64-8 > ClC(=O)C=CC1=C(Cl)C=CC=C1Cl > 7abdaba1d0b51997 $$$$ 162180 ROtclserve11150011272D 0 0.00000 0.000001089868 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 162180 > BrCCNC(=O)NC1=CC2=C(OCO2)C=C1 > b82f51cb97f973c1 $$$$ 162181 ROtclserve11150011272D 0 0.00000 0.000001089886 27 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 162181 > CN(C)C(=O)NC1=CC2=C(OCO2)C=C1 > 59b6f69f94f48028 $$$$ 162182 ROtclserve11150011272D 0 0.00000 0.000001089889 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 162182 > 34844-23-0 > C[CH](C(=O)C1=CC=C(Cl)C=C1)C(O)(C(F)(F)F)C(F)(F)F > 5055fc466edbba9c $$$$ 162183 ROtclserve11150011272D 0 0.00000 0.000001089892 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 162183 > 34844-24-1 > CC[CH](C(=O)C1=CC=C(Cl)C=C1)C(O)(C(F)(F)F)C(F)(F)F > ee3f80e54bad962a $$$$ 162184 ROtclserve11150011272D 0 0.00000 0.000001089896 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 162184 > OC([CH](Cl)C(=O)C1=CC=CC=C1)(C(F)(F)F)C(F)(F)F > 0afab0e4a5c53cba $$$$ 162185 ROtclserve11150011272D 0 0.00000 0.000001089913 26 26 0 0 0 0 0 0 0 0 2 V2000 7.1962 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 162185 > 35443-91-5 > [O-][N+](=O)C1=C(Cl)C=CC(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > 4d6785af1925b4f9 $$$$ 162186 ROtclserve11150011272D 0 0.00000 0.000001089924 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 1.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 162186 > 34844-28-5 > COC1=CC=C(C=C1)C(=O)[CH](C)C(O)(C(F)(F)F)C(F)(F)F > ed0e01d87bdd06c7 $$$$ 162187 ROtclserve11150011272D 0 0.00000 0.000001089927 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 162187 > 34844-21-8 > CC[CH](C(=O)C1=CC=CC=C1)C(O)(C(F)(F)F)C(F)(F)F > 8f82290ef23d5453 $$$$ 162188 ROtclserve11150011272D 0 0.00000 0.000001089930 25 25 0 0 0 0 0 0 0 0 2 V2000 4.2321 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 M CHG 2 7 -1 8 1 M END > 162188 > OC(CC1=CC=[N+]([O-])C=C1)(C(F)(F)F)C(F)(F)F > cde4bfb0743178ef $$$$ 162189 ROtclserve11150011272D 0 0.00000 0.000001089935 36 36 0 0 0 0 0 0 0 0 1 V2000 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 1.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 162189 > 34848-35-6 > COC1=CC=C(C=C1)[CH](O)[CH](C)C(O)(C(F)(F)F)C(F)(F)F > a33d9f349379bec4 $$$$ 162190 ROtclserve11150011272D 0 0.00000 0.000001089939 27 27 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 162190 > OC(CC(=O)C1=C(Cl)C=CC(=C1)Cl)(C(F)(F)F)C(F)(F)F > cd1270552df8219b $$$$ 162191 ROtclserve11150011272D 0 0.00000 0.000001089951 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 162191 > 34844-25-2 > C[CH](C(=O)C1=CC=C(F)C=C1)C(O)(C(F)(F)F)C(F)(F)F > 45b48b3342b1c4c3 $$$$ 162192 ROtclserve11150011272D 0 0.00000 0.000001089955 35 35 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 162192 > 34848-31-2 > CC[CH]([CH](O)C1=CC=C(Cl)C=C1)C(O)(C(F)(F)F)C(F)(F)F > f994798385aea221 $$$$ 162193 ROtclserve11150011272D 0 0.00000 0.000001089958 35 35 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > 162193 > 34848-28-7 > CC[CH]([CH](O)C1=CC=CC=C1)C(O)(C(F)(F)F)C(F)(F)F > d17316883cf41463 $$$$ 162194 ROtclserve11150011272D 0 0.00000 0.000001089963 32 32 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 0.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 162194 > 34848-30-1 > C[CH]([CH](O)C1=CC=C(Cl)C=C1)C(O)(C(F)(F)F)C(F)(F)F > c6b44c6c2a111e9e $$$$ 162195 ROtclserve11150011272D 0 0.00000 0.000001089967 40 43 0 0 0 0 0 0 0 0 1 V2000 9.8841 -1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -1.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.2712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 -1.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4942 -1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5811 -2.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -2.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 2.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -0.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0807 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -0.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 2.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 1.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -2.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -2.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -1.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 3 20 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 162195 > C1CN2CCC(=NNC3=CC=CC=C3)C4=C2C(=CC=C4)C1 > fc9b5741c52d49e9 $$$$ 162196 ROtclserve11150011272D 0 0.00000 0.000001089969 44 47 0 0 0 0 0 0 0 0 1 V2000 8.9661 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.9522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 -2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -1.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 0.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 1.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 0.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -1.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0807 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4942 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3768 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 162196 > COC1=CC2=C3N(CCCC3=C1)CCC2=NNC4=CC=CC=C4 > 9b688cad48562cd8 $$$$ 162197 ROtclserve11150011272D 0 0.00000 0.000001089973 29 31 0 0 0 0 0 0 0 0 1 V2000 2.8717 0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6419 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -1.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 0.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4885 0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9890 -2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7872 -2.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 162197 > O[CH]1CCN2CCCC3=CC=CC1=C23 > 17e968436132a2e2 $$$$ 162198 ROtclserve11150011272D 0 0.00000 0.000001089977 34 36 0 0 0 0 0 0 0 0 1 V2000 2.8602 -0.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -1.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0807 0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4942 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5811 -2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -2.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 162198 > NC(=O)NN=C1CCN2CCCC3=CC=CC1=C23 > 05b6dad4435819dd $$$$ 162199 ROtclserve11150011272D 0 0.00000 0.000001089979 38 40 0 0 0 0 0 0 0 0 1 V2000 2.8602 -0.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.9522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 0.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -1.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -1.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0807 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4942 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5811 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 2 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 162199 > COC1=CC2=C3N(CCCC3=C1)CCC2=NNC(N)=O > fc41b43dc9b9ff47 $$$$ 162200 ROtclserve11150011272D 0 0.00000 0.000001089983 43 46 0 0 0 0 0 0 0 0 1 V2000 2.9021 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7851 3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7851 2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 162200 > C1CN2CCCC3=C2C(=CC(=C3)C=NNC4=CC=CC=C4)C1 > e7bb50fd5bcb020d $$$$ 162201 ROtclserve11150011272D 0 0.00000 0.000001089985 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 9 12 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 162201 > 34844-27-4 > C[CH](C(=O)C1=CC=C(Br)C=C1)C(O)(C(F)(F)F)C(F)(F)F > 1a99b5774c8222f4 $$$$ 162202 ROtclserve11150011272D 0 0.00000 0.000001089987 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 162202 > 34844-26-3 > CC[CH](C(=O)C1=CC=C(F)C=C1)C(O)(C(F)(F)F)C(F)(F)F > c54fdf92a26db6e9 $$$$ 162203 ROtclserve11150011272D 0 0.00000 0.000001089990 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 M END > 162203 > COC1=C(F)C=C(C=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > 72240c409fc88592 $$$$ 162204 ROtclserve11150011272D 0 0.00000 0.000001090006 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 M END > 162204 > 35444-00-9 > FC(F)(F)C(=CC(=O)C1=C(Cl)C=CC(=C1)Cl)C(F)(F)F > 200a6b73e7eea1e1 $$$$ 162205 ROtclserve11150011272D 0 0.00000 0.000001090018 37 39 0 0 0 0 0 0 0 0 1 V2000 5.5161 3.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.0346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -4.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -4.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 2 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 162205 > NC(=S)NN=CC1=CC2=C3N(CCCC3=C1)CCC2 > f88ecd0f4e468200 $$$$ 162206 ROtclserve11150011272D 0 0.00000 0.000001090020 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 14 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 162206 > CC(C)=NOC(=O)NC1=CC2=C(OCO2)C=C1 > 64b3196a96cd932e $$$$ 162207 ROtclserve11150011272D 0 0.00000 0.000001090023 37 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 162207 > CC1=C(NC(=O)NC2=CC3=C(OCO3)C=C2)C(=CC=C1)C > b0aa450770f3e2fa $$$$ 162208 ROtclserve11150011272D 0 0.00000 0.000001090026 25 27 0 0 0 0 0 0 0 0 1 V2000 3.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3208 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3208 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 1.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 1.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 162208 > O=C(NC1=CC2=C(OCO2)C=C1)N3CC3 > 147a697049cc2bc2 $$$$ 162209 ROtclserve11150011272D 0 0.00000 0.000001090030 31 31 0 0 0 0 0 0 0 0 1 V2000 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 162209 > 34844-31-0 > OC(CC(=O)C=CC1=CC=CC=C1)(C(F)(F)F)C(F)(F)F > 57b11477b61415aa $$$$ 162210 ROtclserve11150011272D 0 0.00000 0.000001090041 41 43 0 0 0 0 0 0 0 0 1 V2000 9.9925 -1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9925 -1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4925 -2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3894 2.7005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 1.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 0.7006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2602 0.1660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2602 -0.8340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1263 -1.3340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8641 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 0.1868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 -1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -0.8340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9925 -2.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6125 -1.8345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9925 -1.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9556 -2.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1825 -3.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0295 -3.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 1.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 0.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -0.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -0.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -0.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 1.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 1.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -0.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 -1.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -1.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 1.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 1.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2043 0.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6123 -0.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 3 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 6 13 1 0 0 0 0 10 14 3 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 162210 > CC1(C)[CH]2CC[CH]3[CH](C=C[CH](CCC#N)[CH]3C#N)[CH]12 > e134b52454d57449 $$$$ 162211 ROtclserve11150011272D 0 0.00000 0.000001090053 31 31 0 0 0 0 0 0 0 0 1 V2000 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 162211 > 34844-32-1 > OC(CC(=O)COC1=CC=CC=C1)(C(F)(F)F)C(F)(F)F > 6f9931e05f3f1e42 $$$$ 162212 ROtclserve11150011272D 0 0.00000 0.000001090059 29 29 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 162212 > CC1=CC=CC(=N1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > cac4776de40334ee $$$$ 162213 ROtclserve11150011272D 0 0.00000 0.000001090074 39 39 0 0 0 0 0 0 0 0 1 V2000 7.6962 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 4.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -1.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 162213 > OC(CC(=O)C1=CC=CC(=N1)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > ba046eaf1ba5d733 $$$$ 162214 ROtclserve11150011272D 0 0.00000 0.000001090086 32 32 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 0.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 162214 > 34848-32-3 > C[CH]([CH](O)C1=CC=C(F)C=C1)C(O)(C(F)(F)F)C(F)(F)F > ba4e18a1923a7248 $$$$ 162215 ROtclserve11150011272D 0 0.00000 0.000001090089 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -1.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -1.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 162215 > 34844-36-5 > CC[CH](C(=O)C1=CC=CS1)C(O)(C(F)(F)F)C(F)(F)F > 204b3337069538ee $$$$ 162216 ROtclserve11150011272D 0 0.00000 0.000001090091 40 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > 162216 > CCCCCCCCCC(=O)N(C)OC > ae91d37468f9346d $$$$ 162217 ROtclserve11150011272D 0 0.00000 0.000001090098 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -2.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -1.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M CHG 2 3 1 18 -1 M END > 162217 > 1432-65-1 > NCCS[CH](C[N+]([O-])=O)C1=CC2=C(OCO2)C=C1 > 66c46879fc554b74 $$$$ 162218 ROtclserve11150011272D 0 0.00000 0.000001090123 29 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 162218 > 51935-31-0 > COC(=O)CCC(=O)N1CCOCC1 > 7f0d406669a26286 $$$$ 162219 ROtclserve11150011272D 0 0.00000 0.000001090129 51 50 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > 162219 > 7459-33-8 > CCCCCC=CCC=CCCCCCCCC(Cl)=O > 49585b4584e5381b $$$$ 162220 ROtclserve11150011272D 0 0.00000 0.000001090154 64 64 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 M END > 162220 > 5299-71-8 > CCCCCC=CCC=CCCCCCCCC(=O)N1CCOCC1 > 797edca7621d8283 $$$$ 162221 ROtclserve11150011272D 0 0.00000 0.000001090170 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 162221 > 5117-12-4 > C=CC(=O)N1CCOCC1 > 8d4d17a19589506e $$$$ 162222 ROtclserve11150011272D 0 0.00000 0.000001090178 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 162222 > O=C(CCCC(=O)N1CCOCC1)N2CCOCC2 > f83479d9323daa8d $$$$ 162223 ROtclserve11150011272D 0 0.00000 0.000001090184 47 47 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 162223 > CCCCCCCCC(=O)NCC1=CC(=CC=C1)OC > ebb8860a1bf4bb13 $$$$ 162224 ROtclserve11150011272D 0 0.00000 0.000001090209 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 162224 > CC(=O)C(=CC1=CC=CC=C1)C(C)=NO > 1809c5fb5481eb6e $$$$ 162225 ROtclserve11150011272D 0 0.00000 0.000001090212 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 2 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 162225 > CC(=O)C(=CC1=C(Cl)C=CC=C1)C(C)=NO > d70ca0da5eff4cae $$$$ 162226 ROtclserve11150011272D 0 0.00000 0.000001090217 52 53 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 7 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 162226 > O=C(OCCNC(=O)N1CCOCC1)OCCNC(=O)N2CCOCC2 > 5b892d5b48bb8686 $$$$ 162227 ROtclserve11150011272D 0 0.00000 0.000001090226 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > 162227 > 34844-29-6 > CCC[CH](C(=O)C1=CC=C(OC)C=C1)C(O)(C(F)(F)F)C(F)(F)F > 6a337fa26c95ed76 $$$$ 162228 ROtclserve11150011272D 0 0.00000 0.000001090234 49 50 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -0.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 0.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 0.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 1 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 162228 > CC[CH]([CH](OC(=O)NC1=CC(=C(Cl)C=C1)Cl)C2=CC=C(Cl)C=C2)C(O)(C(F)(F)F)C(F)(F)F > 876e5e654675f368 $$$$ 162229 ROtclserve11150011272D 0 0.00000 0.000001090240 46 47 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -0.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 1 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 4 24 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 162229 > C[CH]([CH](OC(=O)NC1=CC(=C(Cl)C=C1)Cl)C2=CC=C(F)C=C2)C(O)(C(F)(F)F)C(F)(F)F > 87bf756a7527ea0f $$$$ 162230 ROtclserve11150011272D 0 0.00000 0.000001090244 33 33 0 0 0 0 0 0 0 0 1 V2000 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 162230 > 34848-37-8 > O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C=CC1=CC=CC=C1 > bf4f10da98b372a1 $$$$ 162231 ROtclserve11150011272D 0 0.00000 0.000001090247 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 162231 > 34844-35-4 > C[CH](C(=O)C1=CC=CS1)C(O)(C(F)(F)F)C(F)(F)F > 1b87e43fecaf9820 $$$$ 162232 ROtclserve11150011272D 0 0.00000 0.000001090252 32 32 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 0.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 9 12 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 162232 > 34848-34-5 > C[CH]([CH](O)C1=CC=C(Br)C=C1)C(O)(C(F)(F)F)C(F)(F)F > 01c8c4bb3ca62a6e $$$$ 162233 ROtclserve11150011272D 0 0.00000 0.000001090256 33 33 0 0 0 0 0 0 0 0 1 V2000 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 162233 > 34848-38-9 > O[CH](COC1=CC=CC=C1)CC(O)(C(F)(F)F)C(F)(F)F > 84998edc110427f7 $$$$ 162234 ROtclserve11150011272D 0 0.00000 0.000001090261 41 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > 162234 > CON(C)C(=O)CCCCCCCCC=C > d634885e3e27d42a $$$$ 162235 ROtclserve11150011272D 0 0.00000 0.000001090271 34 36 0 0 0 0 0 0 0 0 1 V2000 2.8602 -0.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -1.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0807 0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4942 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5811 -2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -2.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 162235 > NC(=S)NN=C1CCN2CCCC3=CC=CC1=C23 > 55f9746eaa259c35 $$$$ 162236 ROtclserve11150011272D 0 0.00000 0.000001090273 38 40 0 0 0 0 0 0 0 0 1 V2000 2.8602 -0.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.9522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9661 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 0.5577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -1.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -1.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4878 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0807 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4942 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5811 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6241 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 2 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 162236 > COC1=CC2=C3N(CCCC3=C1)CCC2=NNC(N)=S > f17d0e65d0fae728 $$$$ 162237 ROtclserve11150011272D 0 0.00000 0.000001090277 29 31 0 0 0 0 0 0 0 0 1 V2000 2.8602 -0.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -1.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 0.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7558 -0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3487 0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6474 -2.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 162237 > ON=C1CCN2CCCC3=CC=CC1=C23 > 17c07dc8b2ec3ef8 $$$$ 162238 ROtclserve11150011272D 0 0.00000 0.000001090279 37 39 0 0 0 0 0 0 0 0 2 V2000 5.5356 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -1.7708 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 6.3899 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -0.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 -0.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 2.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.7361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8717 -0.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 -2.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1555 -2.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9839 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 -2.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 -2.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 -1.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -0.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4885 -0.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 2.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 3.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 3.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -0.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -1.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 -2.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 -2.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 -2.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 2 1 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M CHG 1 2 1 M END > 162238 > COC1=CC2=C3C(=C1)[CH](O)CC[N+]3(C)CCC2 > 46aca678089728f7 $$$$ 162239 ROtclserve11150011272D 0 0.00000 0.000001090299 54 59 0 0 0 0 0 0 0 0 1 V2000 11.7123 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8102 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9122 -1.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7943 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7943 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7043 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 0.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -0.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9258 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3223 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4092 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2075 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3159 -0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9088 0.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 2.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6515 -2.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4523 -2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 27 28 1 0 0 0 0 12 28 1 0 0 0 0 3 27 1 0 0 0 0 11 13 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 162239 > C1CN2CCC(=NN=C3CCN4CCCC5=CC=CC3=C45)C6=C2C(=CC=C6)C1 > 4ff178cc133c3ccb $$$$ 162240 ROtclserve11150011272D 0 0.00000 0.000001090302 34 36 0 0 0 0 0 0 0 0 1 V2000 4.5921 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.9522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -2.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -0.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -1.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 3.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7558 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3487 -0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6474 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -2.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 162240 > COC1=CC2=C3N(CCCC3=C1)CCC2=NN > 1347e587632c71b7 $$$$ 162241 ROtclserve11150011272D 0 0.00000 0.000001090306 62 67 0 0 0 0 0 0 0 0 1 V2000 10.7943 3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 0.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -0.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9443 -1.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7943 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7943 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7043 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7123 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8102 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1043 2.7049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 3.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 3.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -2.7049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -3.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -3.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 2.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6489 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4472 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 1.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3159 -0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9088 0.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9258 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3223 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 -2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2050 -2.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 7 8 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 162241 > COC1=CC2=C3N(CCCC3=C1)CCC2=NN=C4CCN5CCCC6=CC(=CC4=C56)OC > f90d15b6c6a79553 $$$$ 162242 ROtclserve11150011272D 0 0.00000 0.000001090318 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 3.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 0.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 0.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 162242 > CC1=CC(=C2CCCCC2=C1C)NC(=O)NCCCl > a975c37e9c46acc6 $$$$ 162243 ROtclserve11150011272D 0 0.00000 0.000001090343 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 162243 > 21561-18-2 > COC1=CC=CC(=C1NC2=NCCO2)C > 35eb050dc8b010ed $$$$ 162244 ROtclserve11150011272D 0 0.00000 0.000001090347 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 162244 > ClC1=C(Cl)C=C(NC2=NCCO2)C=C1 > 98afa078fdf582b0 $$$$ 162245 ROtclserve11150011272D 0 0.00000 0.000001090349 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 162245 > CC1=C(C)C(=C2CCCCC2=C1)NC(=O)NCCCl > 084534c452ccb4cd $$$$ 162246 ROtclserve11150011272D 0 0.00000 0.000001090374 43 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 162246 > ClCCNC(=O)NC(CC1=CC=CC=C1)CC2=CC=CC=C2 > 136dc4f78b6cb3e8 $$$$ 162247 ROtclserve11150011272D 0 0.00000 0.000001090399 41 43 0 0 0 0 0 0 0 0 1 V2000 3.5827 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 0.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 162247 > C1CN=C(NC(CC2=CC=CC=C2)CC3=CC=CC=C3)O1 > af718236779b7f3a $$$$ 162248 ROtclserve11150011272D 0 0.00000 0.000001090424 33 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 162248 > 64624-42-6 > COC(=O)C1=C(NC(=O)NCCCl)C(=CC=C1)C > 3d4640aee3ad3a9b $$$$ 162249 ROtclserve11150011272D 0 0.00000 0.000001090449 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 162249 > CN(CCCl)C(=O)NC1=CC=C(Cl)C=C1 > ce810788445309e6 $$$$ 162250 ROtclserve11150011272D 0 0.00000 0.000001090467 32 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 162250 > O=C(NC1=CC2=C(OCO2)C=C1)ON=CC3=CC=CN=C3 > 8af4074db52140cd $$$$ 162251 ROtclserve11150011272D 0 0.00000 0.000001090479 32 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 162251 > O=C(NC1=CC2=C(OCO2)C=C1)ON=CC3=CC=CC=N3 > 172dadf27f63928a $$$$ 162252 ROtclserve11150011272D 0 0.00000 0.000001090491 47 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 162252 > CCCCCCCCC(=O)NCC1=CC=C(OC)C=C1 > 61afd80eb8d857f0 $$$$ 162253 ROtclserve11150011272D 0 0.00000 0.000001090515 30 30 0 0 0 0 0 0 0 0 1 V2000 3.2321 -1.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 162253 > OC(CC(=O)C1=CC=CC(=C1)S(F)(=O)=O)(C(F)(F)F)C(F)(F)F > 07ba675f5221cb49 $$$$ 162254 ROtclserve11150011272D 0 0.00000 0.000001090524 35 35 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 162254 > 34848-33-4 > CC[CH]([CH](O)C1=CC=C(F)C=C1)C(O)(C(F)(F)F)C(F)(F)F > d791c0db3092c856 $$$$ 162255 ROtclserve11150011272D 0 0.00000 0.000001090529 42 42 0 0 0 0 0 0 0 0 1 V2000 3.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 162255 > 34848-36-7 > CCC[CH]([CH](O)C1=CC=C(OC)C=C1)C(O)(C(F)(F)F)C(F)(F)F > 901ad3dcca8133fb $$$$ 162256 ROtclserve11150011272D 0 0.00000 0.000001090531 32 32 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 162256 > 34848-42-5 > CC[CH]([CH](O)C1=CC=CS1)C(O)(C(F)(F)F)C(F)(F)F > 408f213ff759d9b4 $$$$ 162257 ROtclserve11150011272D 0 0.00000 0.000001090532 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 162257 > 35444-14-5 > FC(F)(F)C(=CC(=O)C=CC1=CC=CC=C1)C(F)(F)F > 20585d807ab2c463 $$$$ 162258 ROtclserve11150011272D 0 0.00000 0.000001090541 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 162258 > COC1=CC=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > bed7bac968e5c1b3 $$$$ 162259 ROtclserve11150011272D 0 0.00000 0.000001090553 31 32 0 0 0 0 0 0 0 0 1 V2000 5.1906 0.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 -1.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 1.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 0.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1453 -1.8525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -1.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 2.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 162259 > C1CCCC(CC1)NC2=NCCO2 > 18ed566b327ff8da $$$$ 162260 ROtclserve11150011272D 0 0.00000 0.000001090571 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 162260 > 63668-36-0 > ClCCNC(=O)NCC1=CC=CC=C1 > 83ecb21409146954 $$$$ 162261 ROtclserve11150011272D 0 0.00000 0.000001090596 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 162261 > CC(C)[CH](NC1=NCCO1)C2=CC=CC=C2 > 732b9e100b5a304d $$$$ 162262 ROtclserve11150011272D 0 0.00000 0.000001090621 22 23 0 0 0 0 0 0 0 0 1 V2000 3.3660 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -3.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 1.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 3.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 3.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 162262 > C1CN=C(NCC2=CC=CO2)O1 > 942d31d69d55ceaa $$$$ 162263 ROtclserve11150011272D 0 0.00000 0.000001090646 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 162263 > C[CH]1CC[CH](NC2=NCCO2)[CH](C)C1 > cb8046762e07c73c $$$$ 162264 ROtclserve11150011282D 0 0.00000 0.000001090668 30 30 0 0 0 0 0 0 0 0 1 V2000 3.2321 -1.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 162264 > 34844-16-1 > OC(CC(=O)C1=CC(=CC=C1)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 9bf8697128231e9f $$$$ 162265 ROtclserve11150011282D 0 0.00000 0.000001090682 32 32 0 0 0 0 0 0 0 0 1 V2000 4.4641 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 162265 > 34848-23-2 > O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C1=CC(=CC=C1)C(F)(F)F > 74c17ddaf2ed92d6 $$$$ 162266 ROtclserve11150011282D 0 0.00000 0.000001090685 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 162266 > 35444-05-4 > FC(F)(F)C1=CC=CC(=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F > bdc155fec5f29d53 $$$$ 162267 ROtclserve11150011282D 0 0.00000 0.000001090691 40 44 0 0 0 0 0 0 0 0 1 V2000 3.0083 2.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -2.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -1.2312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 0.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 3.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -3.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -3.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -1.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -3.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -3.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -1.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 0.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 4.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 3.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 5 17 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 6 20 2 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 1 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 162267 > OC(=O)C1=C2CN3CCCC4=CC=CC(=C34)C2=NC5=CC=CC=C15 > 4cd7b2834ad0b1ff $$$$ 162268 ROtclserve11150011282D 0 0.00000 0.000001090693 30 32 0 0 0 0 0 0 0 0 1 V2000 4.5921 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -1.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 0.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7558 -0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3487 0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6474 -2.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 162268 > NN=C1CCN2CCCC3=CC=CC1=C23 > abff101000986eae $$$$ 162269 ROtclserve11150011282D 0 0.00000 0.000001090695 41 45 0 0 0 0 0 0 0 0 1 V2000 6.6083 -3.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -2.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 0.7838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 3.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 1.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -3.8602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 -4.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2283 -3.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -0.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 0.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 0.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 1.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 3.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 4.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 3.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 2.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -3.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -3.5329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 22 1 0 0 0 0 6 19 1 0 0 0 0 19 23 2 0 0 0 0 3 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 162269 > COC1=CC2=C3N(CCCC3=C1)CC4=CC5=CC=CC=C5N=C24 > 6f0470a9b51a4b85 $$$$ 162270 ROtclserve11150011282D 0 0.00000 0.000001090697 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 162270 > 53159-76-5 > O=C1NCCN1C2=CC=CC=N2 > d45ad9421b823dc9 $$$$ 162271 ROtclserve11150011282D 0 0.00000 0.000001090700 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -0.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -1.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 162271 > CC1=C(N=CC=C1)N2CCNC2=O > b23fdbcaf8eff1ec $$$$ 162272 ROtclserve11150011282D 0 0.00000 0.000001090703 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 3.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0223 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 3.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 162272 > OC1=CC=CC2=C(NC(=O)NCCCl)C=CC=C12 > 6c65504f325b275b $$$$ 162273 ROtclserve11150011282D 0 0.00000 0.000001090724 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 162273 > COC(=O)C1=CC(=C(C)C=C1)NC2=NCCO2 > 3c145e1f16fdd528 $$$$ 162274 ROtclserve11150011282D 0 0.00000 0.000001090727 27 28 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 162274 > 1523-12-2 > [O-][N+](=O)C1=C(OC(=O)C2=CC=CC=C2)C=CC=C1 > 56dd9b77e1b80c30 $$$$ 162275 ROtclserve11150011282D 0 0.00000 0.000001090728 25 26 0 0 0 0 0 0 0 0 1 V2000 4.8535 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 0.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -0.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 3.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 2 12 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 162275 > 27151-09-3 > CN1CCOC1=NC2=CC=C(Cl)C=C2 > b27b1378fba818db $$$$ 162276 ROtclserve11150011282D 0 0.00000 0.000001090729 31 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 162276 > CC1=CC=CC(=C1NC(=O)NCCCl)CO > 7c31b3df3b919751 $$$$ 162277 ROtclserve11150011282D 0 0.00000 0.000001090754 46 47 0 0 0 0 0 0 0 0 1 V2000 4.4487 -1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 1.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 1.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 3.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 2.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 3.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 3.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 2.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 3.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -0.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 -0.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 -0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 1.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 1.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 M END > 162277 > C1CCCCCC(CCCCC1)NC2=NCCO2 > 0d05786834e67efb $$$$ 162278 ROtclserve11150011282D 0 0.00000 0.000001090776 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 162278 > 35357-52-9 > C[CH](NC(=O)NCCCl)C1=CC=CO1 > b46886daa66e9737 $$$$ 162279 ROtclserve11150011282D 0 0.00000 0.000001090801 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -3.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -2.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -1.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -1.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -0.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 162279 > ClCCNC(=O)NC1=C2CCCC2=CC=C1 > 3b08f52c6ff1733b $$$$ 162280 ROtclserve11150011282D 0 0.00000 0.000001090814 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -3.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -1.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -0.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 162280 > CC1=C2CCCC2=C(NC(=O)NCCCl)C=C1 > 9529ab91036489e7 $$$$ 162281 ROtclserve11150011282D 0 0.00000 0.000001090830 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8090 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.5194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 162281 > 91621-12-4 > ClCCNC(=O)NCC1=CC=CO1 > 6bc1212e69e8f7ed $$$$ 162282 ROtclserve11150011282D 0 0.00000 0.000001090855 31 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 1.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 1.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1557 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 -2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -1.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 1.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 1.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7674 -0.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 0.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3773 -2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7738 -1.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 -2.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 -2.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -1.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 -2.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9037 -2.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 162282 > N#CC(C#N)=C1CCN2CCCC3=CC=CC1=C23 > e0bda3844b3e79a3 $$$$ 162283 ROtclserve11150011282D 0 0.00000 0.000001090857 44 44 0 0 0 0 0 0 0 0 1 V2000 3.2321 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -1.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 2 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 9 19 2 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 162283 > 34844-30-9 > CCN(CC)S(=O)(=O)C1=CC(=CC=C1)C(=O)CC(O)(C(F)(F)F)C(F)(F)F > e2b8698390e5675f $$$$ 162284 ROtclserve11150011282D 0 0.00000 0.000001090859 29 29 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 0.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.8854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 0.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 162284 > 34848-41-4 > C[CH]([CH](O)C1=CC=CS1)C(O)(C(F)(F)F)C(F)(F)F > 90db2cb6ba16d228 $$$$ 162285 ROtclserve11150011282D 0 0.00000 0.000001090863 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.7514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 162285 > 35444-11-2 > CC(C(=O)C1=CC=CS1)=C(C(F)(F)F)C(F)(F)F > c34dc97098a676f7 $$$$ 162286 ROtclserve11150011282D 0 0.00000 0.000001090875 32 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 162286 > COC1=CC=CC(=C1OC)NC(=O)NCCCl > 49ce0f2e6f36ddb7 $$$$ 162287 ROtclserve11150011282D 0 0.00000 0.000001090899 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.1773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8968 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 0.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 2.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -1.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -0.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -1.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -2.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 1.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 1.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 2.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 3.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 162287 > C[CH]1CC[CH](C1)NC2=NCCO2 > 7c0eb466f86ade52 $$$$ 162288 ROtclserve11150011282D 0 0.00000 0.000001090924 34 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -2.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -3.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 162288 > C[CH](NC1=NCCO1)C2=C3C=CC=CC3=CC=C2 > 5c25b2883c2fb8e8 $$$$ 162289 ROtclserve11150011282D 0 0.00000 0.000001090949 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 162289 > 62491-96-7 > ClCCNC(=O)NC1=CC=NC=C1 > 3c99fd9d71148bb4 $$$$ 162290 ROtclserve11150011282D 0 0.00000 0.000001090959 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8090 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.9806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.5194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 162290 > ClCCNC(=O)NC[CH]1CCCO1 > fad1079ad0208bd1 $$$$ 162291 ROtclserve11150011282D 0 0.00000 0.000001090984 31 32 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.1696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7601 -0.5818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9511 -1.1696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 1.9127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -1.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -0.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -0.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -0.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -1.6080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -2.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -2.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 2.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 0.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 162291 > C[CH]1CC[CH](C)[CH]1NC2=NCCO2 > 4eaa9f770b308622 $$$$ 162292 ROtclserve11150011282D 0 0.00000 0.000001091009 34 35 0 0 0 0 0 0 0 0 1 V2000 5.6131 0.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -0.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 1.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -2.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 -2.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5677 -1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9052 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 2.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 162292 > C1CCCC(CCC1)NC2=NCCO2 > 65f294d466059e0a $$$$ 162293 ROtclserve11150011282D 0 0.00000 0.000001091027 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 162293 > C[CH](NC(=O)NCCCl)C1=C2C=CC=CC2=CC=C1 > fadcd279ba590156 $$$$ 162294 ROtclserve11150011282D 0 0.00000 0.000001091052 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 162294 > CC(=O)C(=CC1=CC(=C(Cl)C=C1)Cl)C(=O)C2=CC=CC=C2 > 5fb228e9f288f10a $$$$ 162295 ROtclserve11150011282D 0 0.00000 0.00000119472 999-99-9 41 44 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7096 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7096 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8436 1.1766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6196 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8436 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6035 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9775 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8275 2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6276 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9775 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6344 -1.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7256 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2405 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0507 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -2.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5964 -1.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 0.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6095 2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 2.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2376 2.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8412 2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0428 1.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0484 -2.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0453 -0.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1229 3.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3246 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -0.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3099 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 -1.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -3.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 24 25 2 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 162295 > 999-99-9 > OS([O-])(=O)=O.C1CC2=CC=CC3=C2[N+](=CC4=C3NC5=CC=CC=C45)C1 > df82dbdabbe0c22a $$$$ 162296 ROtclserve11150011282D 0 0.00000 0.000001091059 29 29 0 0 0 0 0 0 0 0 1 V2000 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 162296 > 34844-51-4 > O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C1=CC=CC=C1 > 00be32fd96698c86 $$$$ 162297 ROtclserve11150011282D 0 0.00000 0.000001091062 46 46 0 0 0 0 0 0 0 0 1 V2000 3.2321 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -1.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 2 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 9 19 2 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > 162297 > 34937-82-1 > CCN(CC)S(=O)(=O)C1=CC(=CC=C1)[CH](O)CC(O)(C(F)(F)F)C(F)(F)F > b8310e43d0c60d65 $$$$ 162298 ROtclserve11150011282D 0 0.00000 0.000001091086 45 48 0 0 0 0 0 0 0 0 1 V2000 4.7383 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -1.5021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -1.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -0.4938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.4979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -0.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 -2.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 1.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 2.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2948 2.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7173 0.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -0.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 162298 > 19158-30-6 > O=S1(=O)[CH]2CCCC[C]2([CH]1C3=CC=CC=C3)N4CCOCC4 > 21310f116bf508e2 $$$$ 162299 ROtclserve11150011282D 0 0.00000 0.000001091096 32 33 0 0 0 0 0 0 0 0 1 V2000 5.8959 -0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.1767 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -2.1766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.5554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.9214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.4446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -1.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 2.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 162299 > CN1C(=CC2=CC=CC=C12)CC(O)(C(F)(F)F)C(F)(F)F > cc775dff562e3633 $$$$ 162300 ROtclserve11150011282D 0 0.00000 0.00000119477 999-99-9 82 86 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 1.8536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8284 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5355 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5355 1.8536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2426 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5355 -0.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2426 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8284 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2426 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6695 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7426 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7426 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6695 -2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 -2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7426 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7426 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5355 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2426 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 1.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 -0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 2.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 -0.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -2.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 -2.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 2.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -0.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 1.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 0.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 0.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4799 1.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 -0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0589 -1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0121 -1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6136 -0.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 2.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 -0.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0589 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 -2.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6136 -2.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0121 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0526 2.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0526 -0.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8626 1.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 37 40 2 0 0 0 0 5 6 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 25 26 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 6 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 26 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > 162300 > 999-99-9 > CC1(C)C(C(C2=CC=CC=C2)S1(=O)=O)N3CCOCC3.CC4(C)C(C(C5=CC=CC=C5)S4(=O)=O)N6CCOCC6 > 57a789061b7b7dcd $$$$ 162301 ROtclserve11150011282D 0 0.00000 0.000001091110 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4805 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -1.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 2.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -0.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 162301 > CN1CCCC2=C1C=CC(=C2)C > 5402e7020355dbb7 $$$$ 162302 ROtclserve11150011282D 0 0.00000 0.000001091111 26 27 0 0 0 0 0 0 0 0 1 V2000 6.3406 -1.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.2797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -1.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 162302 > 34847-16-0 > CC1=CC2=C(C=C1)N(CCC2)C=O > f6239554506be8ca $$$$ 162303 ROtclserve11150011282D 0 0.00000 0.000001091112 17 18 0 0 0 0 0 0 0 0 1 V2000 6.7619 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 162303 > 41717-28-6 > ClC(=O)C1=CC2=CC=CC=C2O1 > d67ccd112f5dae51 $$$$ 162304 ROtclserve11150011282D 0 0.00000 0.000001091114 24 25 0 0 0 0 0 0 0 0 1 V2000 6.2619 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 162304 > CNC(=O)NC1=CC2=CC=CC=C2O1 > fdb119217269410c $$$$ 162305 ROtclserve11150011282D 0 0.00000 0.000001091116 17 17 0 0 0 0 0 0 0 0 1 V2000 3.0878 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.9139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 162305 > 83719-44-2 > CC1=CC=C(S1)C=NN > e32041a64c831a32 $$$$ 162306 ROtclserve11150011282D 0 0.00000 0.000001091118 34 36 0 0 0 0 0 0 0 0 1 V2000 4.5274 -0.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -0.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -1.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -3.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 3.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 0.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -3.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -3.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -3.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 1.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 2.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 3.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 162306 > ClCCNC(=O)NN1C2=C(C=CC=C2)C3=CC=CC=C13 > fe4f7ce7578e75c3 $$$$ 162307 ROtclserve11150011282D 0 0.00000 0.000001091142 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 162307 > O=C(NC1CCCCC1)ON=CC2=CC=CC=N2 > ca0bec917a56d8b3 $$$$ 162308 ROtclserve11150011282D 0 0.00000 0.000001091165 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 162308 > ClC1=CC=C(NC(=O)ON=CC2=CC=CC=N2)C=C1 > ebfcd84ce12da5bc $$$$ 162309 ROtclserve11150011282D 0 0.00000 0.000001091170 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 162309 > ClC1=C(Cl)C=C(NC(=O)ON=CC2=CC=CC=N2)C=C1 > 7fd99ba3976fb6df $$$$ 162310 ROtclserve11150011282D 0 0.00000 0.000001091178 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 162310 > COC1=C(NC(=O)ON=CC2=CC=CC=N2)C=CC=C1 > 6475c0bfd9348709 $$$$ 162311 ROtclserve11150011282D 0 0.00000 0.000001091185 35 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 162311 > O=C(NC1=C2C=CC=CC2=CC=C1)ON=CC3=CC=CC=N3 > c52e9c63b33593b9 $$$$ 162312 ROtclserve11150011282D 0 0.00000 0.000001091194 26 25 0 0 0 0 0 0 0 0 1 V2000 5.7083 -2.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 1.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -0.2077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 0.2582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -1.5737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -2.2077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -0.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -2.7077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -0.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 0.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 M END > 162312 > OC(CC(=O)CCCCl)(C(F)(F)F)C(F)(F)F > 90868fe13164f7bd $$$$ 162313 ROtclserve11150011282D 0 0.00000 0.000001091214 29 28 0 0 0 0 0 0 0 0 1 V2000 4.7321 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 M END > 162313 > CC(C)(C)C(=O)CC(O)(C(F)(F)Cl)C(F)(F)Cl > 2905ceccf478e9b9 $$$$ 162314 ROtclserve11150011282D 0 0.00000 0.000001091239 38 38 0 0 0 0 0 0 0 0 1 V2000 5.0981 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 1.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > 162314 > C[C](O)(CCC1=CC=CC=C1)CC(O)(C(F)(F)F)C(F)(F)F > 6f486ab0b9ea12a1 $$$$ 162315 ROtclserve11150011282D 0 0.00000 0.000001091247 47 47 0 0 0 0 0 0 0 0 1 V2000 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 M END > 162315 > 32972-24-0 > CCCCCCCCCCC(=O)N1CCOCC1 > b836955999b179a3 $$$$ 162316 ROtclserve11150011282D 0 0.00000 0.000001091251 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 162316 > CCC(=O)C(=CC1=C(Cl)C=CC=C1)C(C)=O > 5d7e414f41211ede $$$$ 162317 ROtclserve11150011282D 0 0.00000 0.000001091259 46 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 M END > 162317 > CCCCCCCCCC(=O)NN1CCOCC1 > 01e674c9969eb8e3 $$$$ 162318 ROtclserve11150011282D 0 0.00000 0.000001091269 53 53 0 0 0 0 0 0 0 0 1 V2000 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 M END > 162318 > CCCCCCCCCCCCC(=O)N1CCOCC1 > 0e9c40a283b12584 $$$$ 162319 ROtclserve11150011282D 0 0.00000 0.000001091274 38 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M END > 162319 > 79868-48-7 > CCCC[CH](CC)C(=O)N1CCOCC1 > ba1893e49c361b68 $$$$ 162320 ROtclserve11150011282D 0 0.00000 0.000001091281 54 54 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 162320 > CCCCCCCCCCCC(=O)NC(=O)N1CCOCC1 > c0c2e600e161fdec $$$$ 162321 ROtclserve11150011282D 0 0.00000 0.000001091290 60 60 0 0 0 0 0 0 0 0 1 V2000 4.0981 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 M END > 162321 > CCC[CH](C)CC(C)=CC(C)(C)[CH](CC(=O)N1CCOCC1)C(O)=O > 67f55e4f13283af0 $$$$ 162322 ROtclserve11150011282D 0 0.00000 0.000001091303 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 162322 > 14731-78-3 > CCOC(=O)C=CC1=CC2=C(OCO2)C=C1 > c2ca02098eaacb2d $$$$ 162323 ROtclserve11150011282D 0 0.00000 0.000001091311 35 38 0 0 0 0 0 0 0 0 1 V2000 5.9674 -0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.7814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.3414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6894 4.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7642 3.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.9307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 1.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2812 4.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7272 4.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 3.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M END > 162323 > O=C(NC1=CC2=C(OCO2)C=C1)ON=C3C(=O)NC4=C3C=CC=C4 > 4a72a705b01184bb $$$$ 162324 ROtclserve11150011282D 0 0.00000 0.000001091324 41 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 162324 > COC1=CC(=CC(=C1OC)OC)NC(=O)ON=CC2=CC=CC=N2 > a247c8b18b9bf0fb $$$$ 162325 ROtclserve11150011282D 0 0.00000 0.000001091332 32 34 0 0 0 0 0 0 0 0 1 V2000 6.2619 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 3.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8819 -1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -3.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 162325 > O=C(NC1=CC2=CC=CC=C2O1)ON=CC3=CC=CC=N3 > 4ba31871d59aa48a $$$$ 162326 ROtclserve11150011282D 0 0.00000 0.000001091343 31 30 0 0 0 0 0 0 0 0 1 V2000 5.1907 -1.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.1805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 0.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -1.1855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -1.8195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -0.4535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -2.3195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -2.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 1.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 2.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 0.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -0.2935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 2.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 M END > 162326 > CC(C)(C)[CH](O)CC(O)(C(F)(F)Cl)C(F)(F)Cl > bb01806db3885ae6 $$$$ 162327 ROtclserve11150011282D 0 0.00000 0.000001091350 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 3.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -0.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 162327 > O[CH](CC1(O)C(F)(F)C(F)(F)C1(F)F)C2=CC=CC=C2 > 21e1bdec1ca7f2db $$$$ 162328 ROtclserve11150011282D 0 0.00000 0.000001091358 27 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END > 162328 > FC1(F)C(F)(F)C(Cl)(CC(=O)C2=CC=CC=C2)C1(F)F > 983ab15e9c83cfde $$$$ 162329 ROtclserve11150011282D 0 0.00000 0.000001091380 28 27 0 0 0 0 0 0 0 0 1 V2000 5.7083 -2.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 0.6242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4836 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 1.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -0.2077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 0.2582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -1.5737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -2.2077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -0.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -2.7077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -0.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 1.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 0.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 1.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 M END > 162329 > O[CH](CCCCl)CC(O)(C(F)(F)F)C(F)(F)F > 18ba071b23bbca1d $$$$ 162330 ROtclserve11150011282D 0 0.00000 0.000001091382 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 162330 > 21561-22-8 > COC1=CC=CC(=C1NC(=O)NCCCl)OC > ac1d816748d6534d $$$$ 162331 ROtclserve11150011282D 0 0.00000 0.000001091401 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 162331 > C[CH](CC1=CC=CC=C1)NC(=O)NCCCl > df16529da35b1cac $$$$ 162332 ROtclserve11150011282D 0 0.00000 0.000001091426 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 162332 > C[CH](CC1=CC=CC=C1)NC2=NCCO2 > 8142875548f41610 $$$$ 162333 ROtclserve11150011282D 0 0.00000 0.000001091451 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 162333 > 17505-57-6 > ClCCNC(=O)NNC(=O)C1=CC=CC=C1 > acd42706c20a59cf $$$$ 162334 ROtclserve11150011282D 0 0.00000 0.000001091464 38 37 0 0 0 0 0 0 0 0 1 V2000 11.5263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 162334 > CC(C)(CNC(=O)NCCCl)NC(=O)NCCCl > 4c79e322045d0878 $$$$ 162335 ROtclserve11150011282D 0 0.00000 0.000001091489 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 162335 > COC1=CC(=CC=C1)NC2=NCCO2 > bb32a874e78266e0 $$$$ 162336 ROtclserve11150011282D 0 0.00000 0.000001091492 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 162336 > 90918-28-8 > COC1=C(NC2=NCCO2)C=CC=C1 > 9b59eaca93a4760f $$$$ 162337 ROtclserve11150011282D 0 0.00000 0.000001091493 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -2.1696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 1.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -3.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -3.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.5259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 2.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 3.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 3.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 162337 > CC(C)(CNC1=NCCO1)NC2=NCCO2 > 7735ae818b8c240d $$$$ 162338 ROtclserve11150011282D 0 0.00000 0.000001091518 21 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 162338 > C1CN=C(NC2=CC=CC=N2)O1 > 3cbf87a8198cbeb3 $$$$ 162339 ROtclserve11150011282D 0 0.00000 0.000001091520 24 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 162339 > CC1=C(NC2=NCCO2)N=CC=C1 > 41da50cf10dc8b35 $$$$ 162340 ROtclserve11150011282D 0 0.00000 0.000001091521 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 162340 > ClCCNC(=O)N[CH](C#N)C1=CC=CC=C1 > 963679122d1ab3ef $$$$ 162341 ROtclserve11150011282D 0 0.00000 0.000001091546 37 41 0 0 0 0 0 0 0 0 1 V2000 5.6223 3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -2.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -1.2312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 0.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 4.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 1.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -3.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -3.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -1.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -3.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -3.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -1.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 0.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 3.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 5 17 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 162341 > 7093-26-7 > C1CN2CC3=C(N=C4C=CC=CC4=C3)C5=C2C(=CC=C5)C1 > 6abb7be9b6b5f090 $$$$ 162342 ROtclserve11150011282D 0 0.00000 0.000001091547 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 9 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 162342 > FC(F)(F)C(=CC(=O)C1=CC=CC(=C1)S(F)(=O)=O)C(F)(F)F > f682c11da37f9b73 $$$$ 162343 ROtclserve11150011282D 0 0.00000 0.000001091560 41 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 2.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 1.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 24 1 0 0 0 0 14 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 162343 > COC1=C(OC)C=C(CC(=O)[CH](C)C(O)(C(F)(F)F)C(F)(F)F)C=C1 > 07c63a35361d0e52 $$$$ 162344 ROtclserve11150011282D 0 0.00000 0.000001091566 44 44 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.6651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 162344 > CC1=C(C=CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)CCC1 > 76fd8cbd5c3fdb7f $$$$ 162345 ROtclserve11150011282D 0 0.00000 0.000001091582 34 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -2.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -3.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -3.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 162345 > C[CH](NC1=NCCO1)C2=C3C=CC=CC3=CC=C2 > 5c25b2883c2fb8e8 $$$$ 162346 ROtclserve11150011282D 0 0.00000 0.000001091607 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 162346 > C[CH](CC1=CC=CC=C1)NC(=O)NCCCl > df16529da35b1cac $$$$ 162347 ROtclserve11150011282D 0 0.00000 0.000001091632 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 162347 > 91561-27-2 > C[CH](CC1=CC=CC=C1)NC(=O)NCCCl > df16529da35b1cac $$$$ 162348 ROtclserve11150011282D 0 0.00000 0.000001091657 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 162348 > C[CH](CC1=CC=CC=C1)NC2=NCCO2 > 8142875548f41610 $$$$ 162349 ROtclserve11150011282D 0 0.00000 0.000001091682 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 162349 > C[CH](CC1=CC=CC=C1)NC2=NCCO2 > 8142875548f41610 $$$$ 162350 ROtclserve11150011282D 0 0.00000 0.000001091707 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 4.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 162350 > C[CH](CCC1=CC=CC=C1)NC2=NCCO2 > fe846496a765c475 $$$$ 162351 ROtclserve11150011282D 0 0.00000 0.000001091732 45 45 0 0 0 0 0 0 0 0 1 V2000 4.9545 -1.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -3.2272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -2.8851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -2.5844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -0.4463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -2.3710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -0.2728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9300 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 -1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 -0.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 2.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 3.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 3.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 2.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 11 23 1 0 0 0 0 1 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 162351 > OC([CH]1CCCCCCCCCCC1=O)(C(F)(F)F)C(F)(F)F > 62390ccb3ebcc52d $$$$ 162352 ROtclserve11150011282D 0 0.00000 0.000001091736 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 162352 > 65536-43-8 > CC1=CC(=CC=C1)NC2=NCCO2 > 66e7812504b677d6 $$$$ 162353 ROtclserve11150011282D 0 0.00000 0.000001091738 46 46 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 1.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 162353 > CC1=C(C=C[CH](O)CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)CCC1 > f08d93b7300766d2 $$$$ 162354 ROtclserve11150011282D 0 0.00000 0.000001091744 27 28 0 0 0 0 0 0 0 0 1 V2000 5.8959 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -1.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -1.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 162354 > OC(CC1=NC2=CC=CC=C2S1)(C(F)(F)F)C(F)(F)F > 0befd029a556cd42 $$$$ 162355 ROtclserve11150011282D 0 0.00000 0.000001091750 41 43 0 0 0 0 0 0 0 0 1 V2000 7.6400 0.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -0.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 0.9227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 1.4181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7390 1.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3268 2.3316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1458 0.6091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9536 3.6162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 2.7262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7626 3.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 2.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 2.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -3.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 162355 > OC(CC1=NC(=C(S1)C2=CC=CC=C2)C3=CC=CC=C3)(C(F)(F)F)C(F)(F)F > a167d52d438bd2fc $$$$ 162356 ROtclserve11150011282D 0 0.00000 0.000001091763 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 17 18 2 0 0 0 0 5 19 1 0 0 0 0 18 19 1 0 0 0 0 18 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 162356 > CC(C)(C)[CH]1CC(O[S](=O)O1)(C(F)(F)F)C(F)(F)F > 90235b4bf0ff8ab3 $$$$ 162357 ROtclserve11150011282D 0 0.00000 0.000001091765 29 30 0 0 0 0 0 0 0 0 1 V2000 4.2321 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 162357 > OC(CC1=NC2=C(C=CC=C2)N=C1)(C(F)(F)F)C(F)(F)F > 452c3da7ee4b8842 $$$$ 162358 ROtclserve11150011282D 0 0.00000 0.000001091771 42 45 0 0 0 0 0 0 0 0 1 V2000 6.7938 3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1138 2.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 2.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 2.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 1.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.7259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -3.7953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -3.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 3.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 4.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8516 4.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 3.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 0.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 1.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 0.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -0.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 -0.1013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -0.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -3.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -4.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 162358 > C(CNC1=NCCO1)CN2C3=C(SC4=C2C=CC=C4)C=CC=C3 > 088e7151cd872d0c $$$$ 162359 ROtclserve11150011282D 0 0.00000 0.000001091796 46 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 162359 > C=CCCCCCCCCC(=O)NCC1=CC=CN=C1 > fc87f014b955bf24 $$$$ 162360 ROtclserve11150011282D 0 0.00000 0.000001091809 46 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 162360 > C=CCCCCCCCCC(=O)NCC1=CC=CC=N1 > 1ddf86dd151ad985 $$$$ 162361 ROtclserve11150011282D 0 0.00000 0.000001091822 51 51 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -6.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -6.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > 162361 > C=CCCCCCCCCC(=O)NC[CH]1CCCCO1 > acb5a415d0acbb04 $$$$ 162362 ROtclserve11150011282D 0 0.00000 0.000001091833 54 53 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M END > 162362 > COCCN(CCOC)C(=O)CCCCCCCCC=C > f25a85795887d8b7 $$$$ 162363 ROtclserve11150011282D 0 0.00000 0.000001091847 44 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 3 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 3 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 162363 > C=CCCCCCCCCC(=O)N(CC#C)CC#C > b51947e17a230926 $$$$ 162364 ROtclserve11150011282D 0 0.00000 0.000001091852 46 45 0 0 0 0 0 0 0 0 1 V2000 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 M END > 162364 > 62855-91-8 > CC(C)CNC(=O)CCCCCCCCC=C > 1a00aff0c0d2dbbc $$$$ 162365 ROtclserve11150011282D 0 0.00000 0.000001091877 50 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > 162365 > CC(C)CN(CC#N)C(=O)CCCCCCCCC=C > cf5c249d80d00876 $$$$ 162366 ROtclserve11150011282D 0 0.00000 0.000001091884 52 51 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2214 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0683 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2953 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2953 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4483 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2214 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > 162366 > C[CH](NC(=O)CCCCCCCCC=C)C(C)(C)C > 7ffded32dadb5b12 $$$$ 162367 ROtclserve11150011282D 0 0.00000 0.000001091897 47 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 M END > 162367 > COC[CH](C)NC(=O)CCCCCCCCC=C > 6be5734b04895c0b $$$$ 162368 ROtclserve11150011282D 0 0.00000 0.000001091922 46 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 162368 > C=CCCCCCCCCC(=O)NCC1=CC=NC=C1 > 7434493a78bfd210 $$$$ 162369 ROtclserve11150011282D 0 0.00000 0.000001091933 44 44 0 0 0 0 0 0 0 0 1 V2000 5.8660 2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8660 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 0.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 2.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 2.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 1.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 3.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -0.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2584 0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -1.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4486 -0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 -0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -2.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -2.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9486 -1.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -1.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5560 -3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1760 -3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1760 -2.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > 162369 > C=CCCCCCCCCC(=O)NCC1CC1 > 51222106b3b6b757 $$$$ 162370 ROtclserve11150011282D 0 0.00000 0.000001091951 47 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > 162370 > C=CCCCCCCCCC(=O)NN1CCOCC1 > 9b5575bbcd114cb6 $$$$ 162371 ROtclserve11150011282D 0 0.00000 0.000001091968 53 53 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 162371 > C=CCCCCCCCCC(=O)NCCN1CCOCC1 > 1ed5cbba5834b24a $$$$ 162372 ROtclserve11150011282D 0 0.00000 0.000001091990 60 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 15 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 M END > 162372 > CCOC(CCCNC(=O)CCCCCCCCC=C)OCC > 4ff6ded02d233f28 $$$$ 162373 ROtclserve11150011282D 0 0.00000 0.000001092012 56 56 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 162373 > C=CCCCCCCCCC(=O)NCCCN1CCOCC1 > 5767663dcb3c7076 $$$$ 162374 ROtclserve11150011282D 0 0.00000 0.000001092037 50 51 0 0 0 0 0 0 0 0 1 V2000 5.2619 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2619 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 0.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 3.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -0.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -1.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -0.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -1.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 -2.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8445 -1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -1.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 -2.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8695 -3.2203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3445 -2.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6542 -1.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9519 -4.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5719 -4.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5719 -2.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 162374 > C=CCCCCCCCCC(=O)NCC1=NC2=CC=CC=C2N1 > d0ce23bf6e423648 $$$$ 162375 ROtclserve11150011282D 0 0.00000 0.000001092052 38 41 0 0 0 0 0 0 0 0 1 V2000 4.2788 0.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -1.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.6609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6984 2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2807 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2930 -0.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -2.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 1.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 0.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -2.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -2.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 1.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3339 2.6457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 2.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8973 1.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2384 0.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 10 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 162375 > C=C1N(C(=O)OC12CCCCC2)C3=CC4=CC=CC=C4O3 > b264805c9f82860b $$$$ 162376 ROtclserve11150011282D 0 0.00000 0.000001092055 38 40 0 0 0 0 0 0 0 0 1 V2000 8.2619 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8634 -2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 -2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 -0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 -2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7385 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7385 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 -0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 3 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 162376 > O=C(NC1=CC2=CC=CC=C2O1)OC3(CCCCC3)C#C > ecde3256c9a6bf60 $$$$ 162377 ROtclserve11150011282D 0 0.00000 0.000001092063 47 49 0 0 0 0 0 0 0 0 1 V2000 4.2788 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -2.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.9918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7749 1.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0704 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0885 -1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9840 -0.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -2.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 0.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -2.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -2.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4363 0.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2549 0.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9406 1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 -1.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 0.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2864 3.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 2.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 2.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 -1.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1533 -2.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7051 -1.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 10 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 162377 > COC1=CC(=CC(=C1OC)OC)N2C(=O)OC3(CCCCC3)C2=C > 04a04aa43e483d30 $$$$ 162378 ROtclserve11150011282D 0 0.00000 0.000001092068 31 31 0 0 0 0 0 0 0 0 2 V2000 5.0981 1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 5 15 2 0 0 0 0 4 16 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 162378 > OC(CC(=O)C(=O)C1=CC=C(C=C1)[N+]([O-])=O)(C(F)(F)F)C(F)(F)F > a3ca6738def05f14 $$$$ 162379 ROtclserve11150011282D 0 0.00000 0.000001092073 42 42 0 0 0 0 0 0 0 0 1 V2000 6.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.4821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 15 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 16 31 1 0 0 0 0 30 32 1 0 0 0 0 1 33 1 0 0 0 0 13 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 27 39 1 0 0 0 0 29 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 M END > 162379 > C[CH](C(=O)C1=C(C=C(O)C(=C1)O)C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F > ef09bdd79a76a4f8 $$$$ 162380 ROtclserve11150011282D 0 0.00000 0.000001092076 47 47 0 0 0 0 0 0 0 0 1 V2000 5.7565 -1.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 -2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.2272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -2.8851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -2.5844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -1.6049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -0.4463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -2.3710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -0.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 11 23 1 0 0 0 0 1 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 162380 > O[CH]1CCCCCCCCCC[CH]1C(O)(C(F)(F)F)C(F)(F)F > 2481efdce705300f $$$$ 162381 ROtclserve11150011282D 0 0.00000 0.000001092081 47 47 0 0 0 0 0 0 0 0 1 V2000 5.7565 -1.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 -2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.2272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -2.8851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -2.5844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -1.6049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -0.4463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -2.3710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -0.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 11 23 1 0 0 0 0 1 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 162381 > O[CH]1CCCCCCCCCC[CH]1C(O)(C(F)(F)F)C(F)(F)F > 2481efdce705300f $$$$ 162382 ROtclserve11150011282D 0 0.00000 0.000001092086 38 40 0 0 0 0 0 0 0 0 1 V2000 2.7841 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.2846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.7846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 2.2846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 1.2846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 2.1507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 0.4186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -3.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 14 16 1 0 0 0 0 16 20 2 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 12 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 162382 > OC(C1=CC2=C3N(CCCC3=C1)CCC2)(C(F)(F)F)C(F)(F)F > 325eb638ed013257 $$$$ 162383 ROtclserve11150011282D 0 0.00000 0.000001092089 26 25 0 0 0 0 0 0 0 0 1 V2000 5.7083 -2.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 1.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -0.2077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 0.2582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -1.5737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -2.2077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -0.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -2.7077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -0.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 0.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 2.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 M END > 162383 > OC(CC(=O)CCCCl)(C(F)(F)Cl)C(F)(F)Cl > e77fcadcab67291a $$$$ 162384 ROtclserve11150011282D 0 0.00000 0.000001092100 34 35 0 0 0 0 0 0 0 0 1 V2000 5.8959 -1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.5488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.6828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -2.5488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.1832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.5493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.8168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -1.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 1.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 2.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 2.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 3.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 2.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 162384 > CCN1C(=NC2=CC=CC=C12)CC(O)(C(F)(F)F)C(F)(F)F > 8c80ac819559ee62 $$$$ 162385 ROtclserve11150011282D 0 0.00000 0.000001092112 33 34 0 0 0 0 0 0 0 0 1 V2000 6.7619 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 0.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -0.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 1.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 162385 > CC1=CC2=C(C=C1C)N=C(CC(O)(C(F)(F)F)C(F)(F)F)O2 > 9be75f2867716c8d $$$$ 162386 ROtclserve11150011282D 0 0.00000 0.000001092118 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 162386 > OCCNC(=O)N[CH](C#N)C1=CC=CC=C1 > c516091cd4844bac $$$$ 162387 ROtclserve11150011282D 0 0.00000 0.000001092142 33 33 0 0 0 0 0 0 0 0 1 V2000 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 162387 > CC(C)(NC(=O)NCCCl)C1=CC=CC=C1 > 3a90685b654b827a $$$$ 162388 ROtclserve11150011282D 0 0.00000 0.000001092167 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 162388 > C[CH](NC(=O)NCCCl)[CH](O)C1=CC=CC=C1 > f4c4168d636f9411 $$$$ 162389 ROtclserve11150011282D 0 0.00000 0.000001092191 18 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > 162389 > CC1=NC2=C(O)N=C(O)N=C2N1 > 8dd9209b6cce2f72 $$$$ 162390 ROtclserve11150011282D 0 0.00000 0.000001092192 34 34 0 0 0 0 0 0 0 0 1 V2000 5.0000 1.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2929 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 0.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -1.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -3.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 0.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6730 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 0.5430 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -0.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.3536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 2.8536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.8536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 1.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -3.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -3.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 -3.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 -1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 1.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 -1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 162390 > O[CH](CCl)[CH](C(=O)C1=CC=CC=C1)C(O)(C(F)(F)F)C(F)(F)F > 40cead31cff9a129 $$$$ 162391 ROtclserve11150011282D 0 0.00000 0.000001092197 27 28 0 0 0 0 0 0 0 0 1 V2000 5.1898 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 1.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -0.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0674 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2815 0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 0.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2325 1.9658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 2.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 2.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -1.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5676 -1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4337 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 2.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 2.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 1.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -0.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 162391 > 27038-96-6 > CN1C(=NC2=C1N(C)C(=O)N(C)C2=O)C > be7beb0922f02b1d $$$$ 162392 ROtclserve11150011282D 0 0.00000 0.000001092198 36 35 0 0 0 0 0 0 0 0 1 V2000 4.3801 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 0.6589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1907 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 3.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 2.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -0.1730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 0.2929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -1.5391 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -2.1730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -0.8070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -2.6730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 0.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -0.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -2.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 2.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 3.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 3.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 1.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 0.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -0.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 162392 > CC(=O)O[CH](CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C > 053520f75eae4a97 $$$$ 162393 ROtclserve11150011282D 0 0.00000 0.000001092199 32 33 0 0 0 0 0 0 0 0 1 V2000 5.3959 -1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.8538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 162393 > CC(=O)OC(CC1=NC2=CC=CC=C2S1)(C(F)(F)F)C(F)(F)F > ab5af7897ae37bee $$$$ 162394 ROtclserve11150011282D 0 0.00000 0.000001092203 37 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 162394 > C[CH]([CH](OC(C)=O)C1=CC=CC=C1)C(O)(C(F)(F)F)C(F)(F)F > 6cf7e4730694c414 $$$$ 162395 ROtclserve11150011282D 0 0.00000 0.000001092207 42 42 0 0 0 0 0 0 0 0 1 V2000 5.9641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 162395 > C[CH]([CH](OC(C)=O)C1=CC=CC=C1)C(OC(C)=O)(C(F)(F)F)C(F)(F)F > e8a15f3a966ba05b $$$$ 162396 ROtclserve11150011282D 0 0.00000 0.000001092210 40 39 0 0 0 0 0 0 0 0 1 V2000 6.6743 -3.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -2.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -0.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6402 -3.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 2.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.7638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.0567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 3.5050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.6072 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.2802 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 1.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -2.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -0.8587 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -2.6907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 0.2412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -1.5908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4798 -3.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2391 -3.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1697 2.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7313 3.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 9 24 2 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 162396 > CC(=O)OC(CC(=O)CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > eb4284a4c968f06b $$$$ 162397 ROtclserve11150011282D 0 0.00000 0.000001092219 35 34 0 0 0 0 0 0 0 0 1 V2000 6.6743 -3.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -2.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -0.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6402 -3.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.7638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.0567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 3.5050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.6072 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.2802 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 2.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 1.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -2.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -0.8587 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -2.6907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 0.2412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -1.5908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4798 -3.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2391 -3.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 2.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 20 1 0 0 0 0 9 21 2 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 162397 > CC(=O)OC(CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F > 720a6e020ecce081 $$$$ 162398 ROtclserve11150011282D 0 0.00000 0.000001092224 36 36 0 0 0 0 0 0 0 0 1 V2000 2.8090 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -0.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 162398 > 55133-78-3 > CCOC(=O)C(=CN1CCCC1)C(=O)OCC > 9ae7a501953cae95 $$$$ 162399 ROtclserve11150011282D 0 0.00000 0.000001092226 44 43 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -0.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > 162399 > 92329-85-6 > CCOC(=O)C(=CN(C(C)C)C(C)C)C(=O)OCC > 3591f3682b131530 $$$$ 162400 ROtclserve11150011282D 0 0.00000 0.000001092232 37 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 162400 > 62648-61-7 > CCOC(=O)C(=CN1CCOCC1)C(=O)OCC > ec1597a85974ad34 $$$$ 162401 ROtclserve11150011282D 0 0.00000 0.000001092233 39 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 162401 > 62615-75-2 > CCOC(=O)C(=CN1CCCCC1)C(=O)OCC > 7661c697f1a4ed16 $$$$ 162402 ROtclserve11150011282D 0 0.00000 0.000001092236 42 42 0 0 0 0 0 0 0 0 1 V2000 5.1906 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 1.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 1.6033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 2.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -2.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 2.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 0.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.5447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 2.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 3.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 3.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 3.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -1.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -2.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -3.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -3.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -2.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 -1.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -1.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2276 -0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7733 0.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 0.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 162402 > 92331-75-4 > CCOC(=O)C(=CN1CCCCCC1)C(=O)OCC > 91bd30df417f8990 $$$$ 162403 ROtclserve11150011282D 0 0.00000 0.000001092239 26 26 0 0 0 0 0 0 0 0 1 V2000 7.6906 -0.1287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.7373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -1.8608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 1.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 2.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 3 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 162403 > N#CC(=CN1CCCCCC1)C#N > 9205ce052d10908e $$$$ 162404 ROtclserve11150011282D 0 0.00000 0.000001092241 40 42 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 0.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5024 1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7261 2.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 2.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 162404 > CC1=CC2=C(OC1=O)C=C(OC(=O)C3=CC=C(NC(N)=N)C=C3)C=C2 > 574b4ff7c70d5b2a $$$$ 162405 ROtclserve11150011282D 0 0.00000 0.000001092254 29 30 0 0 0 0 0 0 0 0 1 V2000 5.0981 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0981 1.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7891 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4071 0.8026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3581 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 3.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 162405 > 1445-07-4 > OC[CH]1O[CH]([CH](O)[CH]1O)C2=C(O)N=C(O)N=C2 > 8c9afc39b5252307 $$$$ 162407 ROtclserve11150011282D 0 0.00000 0.000001092279 62 64 0 0 0 0 0 0 0 0 1 V2000 4.8938 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -0.8898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7598 -0.3898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6259 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.8898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7598 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -3.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -3.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -2.4244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5098 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5439 0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 1.1795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7438 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 3.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4118 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -2.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 -2.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -2.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 -2.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -3.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -2.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -3.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -3.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 -3.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -1.8045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -2.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 0.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 0.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 -0.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 1.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 1.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 0.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 3.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 3.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 2.0927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 2.0742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 2.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8117 0.3399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5880 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 1.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0357 2.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 2.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 2.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 M END > 162407 > CC(C)C1=CC2=CC[CH]3[C](C)(CN)CCC[C]3(C)[CH]2C[CH]1CCN > 9dd5aa66ff99e6af $$$$ 162408 ROtclserve11150011282D 0 0.00000 0.000001092293 60 62 0 0 0 0 0 0 0 0 1 V2000 4.8738 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -0.6381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7398 -0.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6058 -0.6381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5158 -0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 0.9104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3918 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 2.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 1.4312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7237 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 2.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -1.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -1.6381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9999 -3.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -2.1728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4900 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 0.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 0.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 0.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1404 -0.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7204 -0.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 -0.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 1.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9299 1.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9438 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 0.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5680 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0157 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 3.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7757 2.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1581 1.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 1.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 0.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8277 3.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 3.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2164 -1.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 -2.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -2.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -2.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -3.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -2.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -2.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -0.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 0.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 162408 > 26906-52-5 > CC(C)[CH]1C[CH]2CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2C[CH]1CO > 8610846542097022 $$$$ 162409 ROtclserve11150011282D 0 0.00000 0.000001092297 54 56 0 0 0 0 0 0 0 0 1 V2000 3.8738 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 -0.3922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7399 0.1078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6059 -0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 -1.3922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7399 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -2.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -1.9269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4899 -2.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5159 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5239 1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 1.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7238 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 3.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 3.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 1.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3957 2.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 1.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 0.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 -1.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -2.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -2.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 -2.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -3.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -3.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -2.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -1.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -1.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 0.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 0.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 -0.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 1.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 1.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 1.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 2.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 3.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9439 0.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 0.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 1.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0157 2.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 3.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 2.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 3 0 0 0 0 10 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 162409 > CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)[CH]2C[CH]1CC#N)C#N > ee737dcdb9ed76a6 $$$$ 162410 ROtclserve11150011282D 0 0.00000 0.000001092315 57 59 0 0 0 0 0 0 0 0 1 V2000 4.8938 0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -0.3864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8938 -1.3864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9999 -1.9211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5099 -2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -3.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 0.1136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9021 3.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 3.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 2.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 1.6828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7438 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5439 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4118 1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 0.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 0.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 -2.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -3.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -2.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -3.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 -3.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 -2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -1.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -1.9909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 0.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 0.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 0.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -2.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 -2.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -1.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 0.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 3.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 1.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 1.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 -0.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 0.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8117 0.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5880 1.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 1.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0357 2.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 3.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 2.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 3 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 162410 > CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(N)=O)[CH]2C[CH]1CC#N > 709c107d103be375 $$$$ 162468 ROtclserve11150011282D 0 0.00000 0.000001092340 33 35 0 0 0 0 0 0 0 0 1 V2000 3.3973 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -2.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.1048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.0559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.1048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -1.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -0.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -0.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -1.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -3.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 2.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 1.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 3.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 1.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 2.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 162468 > C1CC2(CCN1)SSC3(CCNCC3)S2 > b1c1525175756594 $$$$ 162469 ROtclserve11150011282D 0 0.00000 0.000001092344 76 78 0 0 0 0 0 0 0 0 1 V2000 2.0000 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 4.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 2.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 3.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -4.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -2.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -2.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -2.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 -4.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3100 -5.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -4.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 -2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -3.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 30 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 162469 > CCCCNC(C)(C)C1(SSC(SS1)(C2=CC=C(Cl)C=C2)C(C)(C)NCCCC)C3=CC=C(Cl)C=C3 > 71ccc4d682f1c2a9 $$$$ 162470 ROtclserve11150011282D 0 0.00000 0.000001092345 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 6 7 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 162470 > S[CH](CNC(=O)CBr)C1=CC=C(Cl)C=C1 > 434c7c68d0ddc9c5 $$$$ 162471 ROtclserve11150011282D 0 0.00000 0.000001092370 30 30 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 162471 > CCOC(=O)[C](O)(CC)C1=C(Br)C=NC=C1 > aa90dccd6d87a843 $$$$ 162472 ROtclserve11150011282D 0 0.00000 0.000001092380 31 31 0 0 0 0 0 0 0 0 1 V2000 2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 9 14 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 162472 > CCOC(=O)[C](CC)(OO)C1=C(Br)C=NC=C1 > 5c63a918f3a88374 $$$$ 162473 ROtclserve11150011282D 0 0.00000 0.000001092385 35 36 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -0.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 3.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 2.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 162473 > 51055-06-2 > CC[C](O)(C1=NC(C)(C)CO1)C2=C(Br)C=NC=C2 > f50d617099a9c1f1 $$$$ 162474 ROtclserve11150011282D 0 0.00000 0.000001092404 36 37 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -0.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 3.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 2.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 162474 > 51055-05-1 > CC[C](OO)(C1=NC(C)(C)CO1)C2=C(Br)C=NC=C2 > 251febf5dd63739b $$$$ 162475 ROtclserve11150011282D 0 0.00000 0.000001092412 31 33 0 0 0 0 0 0 0 0 1 V2000 6.3726 0.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -0.7758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6362 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -0.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 -2.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 2.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 2.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -1.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -1.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -1.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -2.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 -2.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -0.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 162475 > O=C1CC[C]2(CCC(=O)C3=C2C=CC=C3)C(=O)N1 > a37cc0302ac4dac3 $$$$ 162487 ROtclserve11150011282D 0 0.00000 0.000001092417 34 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -0.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -0.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 1.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8360 3.3088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1564 -3.3088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -2.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 -2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 0.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 -0.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 1.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 -0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 3.1188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 3.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 1.4988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3128 -1.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -3.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 162487 > 30910-27-1 > COC(=O)C1OC2=C(CC3=C(O1)C=CC(=C3)Cl)C=C(Cl)C=C2 > 6deef4919576bbf2 $$$$ 162488 ROtclserve11150011282D 0 0.00000 0.00000119596 999-99-9 32 30 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4422 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M RAD 1 1 2 M END > 162488 > 999-99-9 > CC(C=NNC(N)=N)=NNC(N)=N.Cl[Rh](Cl)(Cl)(Cl)(Cl)Cl > 6c2873ec125700c0 $$$$ 162489 ROtclserve11150011282D 0 0.00000 0.000001092432 26 26 0 0 0 0 0 0 0 0 2 V2000 8.0622 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 16 17 3 0 0 0 0 15 18 3 0 0 0 0 7 19 1 0 0 0 0 15 19 1 0 0 0 0 14 20 3 0 0 0 0 13 21 3 0 0 0 0 1 22 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 16 19 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M CHG 4 17 1 18 1 20 1 21 1 M END > 162489 > 14049-83-3 > O=C(O[Rh](C#[O+])C#[O+])C1=C(C=CC=C1)C(=O)O[Rh](C#[O+])C#[O+] > d7bc3b9fb0eafe5d $$$$ 162490 ROtclserve11150011282D 0 0.00000 0.00000119598 999-99-9 9 8 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M RAD 1 1 2 M END > 162490 > 999-99-9 > N[Rh](Cl)(Cl)(Cl)(Cl)Cl > c8beeaa2280deafa $$$$ 162491 ROtclserve11150011282D 0 0.00000 0.00000119599 999-99-9 18 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0670 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > 162491 > 999-99-9 > N[Pt](N)(N)(N)(N)O > cd69b83dfc8b354b $$$$ 162492 ROtclserve11150011282D 0 0.00000 0.00000119600 999-99-9 53 70 0 0 0 0 0 0 0 0 4 V2000 3.5000 0.0000 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -2.3500 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -2.1500 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8000 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.0000 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.3500 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -2.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -6.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.8000 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 6.5000 -3.8000 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 12.5000 -4.3500 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 9.5000 -4.1500 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 7.7000 -2.1500 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 10.5000 -3.8000 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 7.5000 -4.0000 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 9.1000 -1.8000 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 10.5000 -2.0000 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 11.9000 -2.3500 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 3.5000 -4.0000 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3500 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -4.3500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2500 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2500 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6667 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3198 2.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3318 1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6802 -2.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0916 -2.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4859 0.2203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 -3.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 -8.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -6.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -9.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -10.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7447 -3.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 -8.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 -6.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 -10.2803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1303 -10.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9471 -3.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7374 -7.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9492 -7.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8741 -10.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3841 -8.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 3 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 3 24 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M CHG 1 27 1 M RAD 8 13 2 14 2 15 2 16 2 17 2 18 2 19 2 20 2 M RAD 4 21 2 22 2 23 2 24 2 M END > 162492 > 999-99-9 > CC[N+](CC)(CC)CC.Cl[Ta]1234567[Br][Ta]189%10%11%12(Cl)[Br][Ta]28%13%14%15(Cl)([Br]3)[Br][Ta]4%13%16%17%18(Cl)([Br]5)[Br][Ta]69%16%19(Cl)([Br]7)([Br]%10)[Br][Ta]%11%14%17%19(Cl)([Br]%12)([Br]%15)[Br]%18 > f4b5ae9c092d1149 $$$$ 162493 ROtclserve11150011282D 0 0.00000 0.000001092446 49 51 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 5.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 4.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 4.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 3.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 1.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 6.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 6.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 5.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 1.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 4.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 2.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 4.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 5.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 4.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 162493 > 63339-53-7 > COC1=C(OC)C=C(C=C1)C=C2C(=O)OC(=O)C2=CC3=CC(=C(OC)C=C3)OC > 2f8699202bfb1c7d $$$$ 162494 ROtclserve11150011282D 0 0.00000 0.000001092454 34 37 0 0 0 0 0 0 0 0 1 V2000 7.8600 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4043 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4043 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9879 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1890 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 162494 > 76530-89-7 > O=C(C=CC1=CC2=C(OCO2)C=C1)C3=CC4=C(OCO4)C=C3 > 9a65bcd13ff1a896 $$$$ 162495 ROtclserve11150011282D 0 0.00000 0.000001092460 37 40 0 0 0 0 0 0 0 0 1 V2000 7.8600 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9939 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4043 -1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4043 -0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9879 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -0.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1890 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 5 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 162495 > 88755-23-1 > O=C(C[CH](C#N)C1=CC2=C(OCO2)C=C1)C3=CC4=C(OCO4)C=C3 > 403a10031aad8627 $$$$ 162496 ROtclserve11150011282D 0 0.00000 0.000001092485 39 42 0 0 0 0 0 0 0 0 1 V2000 8.7260 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9939 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -2.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4043 -2.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4043 -0.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9879 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1890 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 162496 > 88755-39-9 > OC(=O)[CH](CC(=O)C1=CC2=C(OCO2)C=C1)C3=CC4=C(OCO4)C=C3 > dc0e3c5f27fc3858 $$$$ 162497 ROtclserve11150011282D 0 0.00000 0.000001092502 49 52 0 0 0 0 0 0 0 0 1 V2000 7.2573 1.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 2.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 0.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9462 -0.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5298 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9462 -2.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.9791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4679 -2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 1.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6811 2.8183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 3.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -3.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 -1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 -1.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -0.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -2.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -3.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 -3.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -2.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -1.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 2.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 2.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 0.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 2 28 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 162497 > 54785-15-8 > COC1=CC=C(C=C1OC)[CH]2CCC3=C(C=C4OCOC4=C3)C2=NOC(C)=O > be30c6ac45ae9584 $$$$ 162498 ROtclserve11150011282D 0 0.00000 0.000001092527 50 51 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 162498 > 19611-19-9 > COC1=C(OC)C=C(CC[CH](C(O)=O)C2=CC=C(OC)C(=C2)OC)C=C1 > 497cde8e29abc793 $$$$ 162499 ROtclserve11150011282D 0 0.00000 0.00000119607 999-99-9 25 23 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -0.0000 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 10.0031 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.2711 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 9.1371 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4943 0.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7799 -0.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7102 1.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -1.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6762 0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5401 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6741 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6987 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7064 1.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8838 0.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5755 1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6002 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5679 -1.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3905 -0.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M CHG 3 4 3 5 1 6 1 M END > 162499 > 999-99-9 > N[Co+3](N)(N)(N)([OH+]N=O)[OH+]N=O.ON=O > f7bb8205016350ef $$$$ 162500 ROtclserve11150011282D 0 0.00000 0.000001092530 19 20 0 0 0 0 0 0 0 0 1 V2000 6.3731 0.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 1.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 162500 > 35220-26-9 > NC1=CC=CC2=NC=C(C=O)N12 > 03de32c6bdb41179 $$$$ 162501 ROtclserve11150011282D 0 0.00000 0.000001092532 53 55 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 26 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 162501 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC(=CC=C2)[N+]([O-])=O)C3=C(O)C=CC=C3 > 313ffbebcb354dfc $$$$ 162502 ROtclserve11150011282D 0 0.00000 0.000001092538 53 55 0 0 0 0 0 0 0 0 2 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 28 34 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 14 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 26 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 162502 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC(=CC=C2)[N+]([O-])=O)C3=C(O)C=CC(=C3)Cl > e174655de6ca4a04 $$$$ 162503 ROtclserve11150011282D 0 0.00000 0.000001092544 56 58 0 0 0 0 0 0 0 0 2 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 30 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 14 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 33 55 1 0 0 0 0 35 56 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 162503 > CC1=CC(=C(C=C1Cl)C(C)=NNC(=O)C(NC(=O)C2=CC=CC=C2)=CC3=CC(=CC=C3)[N+]([O-])=O)O > d6f4195aef806bb8 $$$$ 162504 ROtclserve11150011282D 0 0.00000 0.000001092550 56 58 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 14 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 162504 > CC1=C(O)C=CC(=C1)C(C)=NNC(=O)C(NC(=O)C2=CC=CC=C2)=CC3=CC(=CC=C3)[N+]([O-])=O > 01d7b19499fe48c8 $$$$ 162505 ROtclserve11150011282D 0 0.00000 0.000001092551 56 58 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0421 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 2 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 0 0 0 0 8 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 18 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 30 54 1 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 M CHG 4 15 1 17 -1 35 1 37 -1 M END > 162505 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC(=CC=C2)[N+]([O-])=O)C3=CC(=C(O)C=C3O)[N+]([O-])=O > e8e847bc9ab6adeb $$$$ 162506 ROtclserve11150011282D 0 0.00000 0.000001092552 53 55 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 162506 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC(=CC=C2)[N+]([O-])=O)C3=CC=C(O)C=C3 > 674d6d132a892643 $$$$ 162507 ROtclserve11150011282D 0 0.00000 0.000001092553 54 56 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 30 35 1 0 0 0 0 32 34 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 14 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 33 53 1 0 0 0 0 35 54 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 162507 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC(=CC=C2)[N+]([O-])=O)C3=C(O)C=C(O)C(=C3)Br > 80cd3803e5d51a79 $$$$ 162508 ROtclserve11150011282D 0 0.00000 0.000001092558 51 53 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 4 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 162508 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC=C(Cl)C=C2)C3=C(O)C=CC=C3 > 019f640549f4cd29 $$$$ 162509 ROtclserve11150011282D 0 0.00000 0.000001092559 51 53 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 26 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 162509 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC=C(Cl)C=C2)C3=C(O)C=CC(=C3)Cl > 762199e2d65398e1 $$$$ 162510 ROtclserve11150011282D 0 0.00000 0.000001092560 54 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 162510 > CC1=CC(=C(C=C1Cl)C(C)=NNC(=O)C(NC(=O)C2=CC=CC=C2)=CC3=CC=C(Cl)C=C3)O > f96f11bce2571669 $$$$ 162511 ROtclserve11150011282D 0 0.00000 0.000001092561 54 56 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 162511 > CC1=C(O)C=CC(=C1)C(C)=NNC(=O)C(NC(=O)C2=CC=CC=C2)=CC3=CC=C(Cl)C=C3 > 97488109e343103d $$$$ 162512 ROtclserve11150011282D 0 0.00000 0.000001092563 54 56 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > 162512 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC=C(Cl)C=C2)C3=CC(=C(O)C=C3O)[N+]([O-])=O > 8b369d414ee67186 $$$$ 162513 ROtclserve11150011282D 0 0.00000 0.000001092564 52 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 162513 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC=C(Cl)C=C2)C3=C(O)C=C(O)C=C3 > 1b8b3a310dd2449c $$$$ 162514 ROtclserve11150011282D 0 0.00000 0.000001092565 51 53 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 29 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 162514 > CC(=NNC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=CC=C(Cl)C=C2)C3=CC=C(O)C=C3 > d24fc0457077fcf2 $$$$ 162515 ROtclserve11150011282D 0 0.00000 0.000001092567 36 38 0 0 0 0 0 0 0 0 1 V2000 8.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 0.7990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 19 24 1 0 0 0 0 9 14 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 162515 > CC(=NNC(=O)C1=CC2=CC(=CC=C2O1)Br)C3=CC(=C(O)C=C3)Br > 0c84da58e242390e $$$$ 162516 ROtclserve11150011282D 0 0.00000 0.000001092571 39 41 0 0 0 0 0 0 0 0 2 V2000 8.6279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 1.6651 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1279 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 2.5311 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1279 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6651 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 3.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 162516 > 33688-64-1 > CC(=NNC(=O)C1=CC2=CC(=CC=C2O1)Br)C3=CC(=C(O)C=C3O)[N+]([O-])=O > fa1b856af7427fb2 $$$$ 162517 ROtclserve11150011282D 0 0.00000 0.000001092573 39 41 0 0 0 0 0 0 0 0 1 V2000 8.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6648 0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4379 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5910 1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 162517 > CC1=C(O)C=CC(=C1)C(C)=NNC(=O)C2=CC3=CC(=CC=C3O2)Br > 333a405c80586477 $$$$ 162518 ROtclserve11150011282D 0 0.00000 0.000001092578 36 38 0 0 0 0 0 0 0 0 1 V2000 8.6279 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 162518 > 33688-63-0 > CC(=NNC(=O)C1=CC2=CC(=CC=C2O1)Br)C3=C(O)C=CC(=C3)Cl > c1dc75d2fcd0cfb6 $$$$ 162519 ROtclserve11150011282D 0 0.00000 0.000001092583 39 41 0 0 0 0 0 0 0 0 1 V2000 8.6279 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5910 -2.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4379 -2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6648 -1.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 162519 > 33688-62-9 > CC1=CC(=C(O)C=C1)C(C)=NNC(=O)C2=CC3=CC(=CC=C3O2)Br > 7892d336bc07a14d $$$$ 162520 ROtclserve11150011282D 0 0.00000 0.000001092586 36 38 0 0 0 0 0 0 0 0 1 V2000 8.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 2 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 162520 > CC(=NNC(=O)C1=CC2=CC(=CC=C2O1)Br)C3=CC=C(O)C=C3 > c368535446776839 $$$$ 162521 ROtclserve11150011282D 0 0.00000 0.000001092589 39 41 0 0 0 0 0 0 0 0 1 V2000 8.6279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 1.6651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6651 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7479 -0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 3.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 162521 > 33688-61-8 > CC1=CC(=C(C=C1Cl)C(C)=NNC(=O)C2=CC3=CC(=CC=C3O2)Br)O > 3456ddc5e424c6e6 $$$$ 162522 ROtclserve11150011282D 0 0.00000 0.000001092590 37 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 8 21 2 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 1 2 1 0 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 162522 > CC(=NNC(=O)C1=CC2=CC(=CC(=C2O1)Br)Br)C3=C(O)C=C(O)C=C3 > d2f85746ef7841bb $$$$ 162523 ROtclserve11150011282D 0 0.00000 0.000001092593 37 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2679 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 16 21 1 0 0 0 0 8 22 2 0 0 0 0 4 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 1 2 1 0 0 0 0 24 26 1 0 0 0 0 18 20 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > 162523 > 33688-60-7 > CC(=NNC(=O)C1=CC2=CC(=CC(=C2O1)Br)Br)C3=C(O)C=C(O)C(=C3)Br > 355018f32354c3e5 $$$$ 162524 ROtclserve11150011282D 0 0.00000 0.000001092594 39 41 0 0 0 0 0 0 0 0 2 V2000 3.7321 3.1651 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6279 -3.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -2.2990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6279 2.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1651 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 8 24 2 0 0 0 0 4 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 1 2 1 0 0 0 0 26 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 25 38 1 0 0 0 0 27 39 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > 162524 > 33688-59-4 > CC(=NNC(=O)C1=CC2=CC(=CC(=C2O1)Br)Br)C3=CC(=C(O)C=C3O)[N+]([O-])=O > 8291c64cbec119cb $$$$ 162525 ROtclserve11150011282D 0 0.00000 0.000001092596 36 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2679 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 8 21 2 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 1 2 1 0 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 162525 > 33688-58-3 > CC(=NNC(=O)C1=CC2=CC(=CC(=C2O1)Br)Br)C3=C(O)C=CC(=C3)Cl > 7c8ff3170e03e7ea $$$$ 162526 ROtclserve11150011282D 0 0.00000 0.000001092601 37 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2679 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 8 21 2 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 1 2 1 0 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 162526 > CC(=NNC(=O)C1=CC2=CC(=CC(=C2O1)Br)Br)C3=C(O)C=CC(=C3)O > 0f17b8f3e44b1161 $$$$ 162527 ROtclserve11150011282D 0 0.00000 0.000001092604 36 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 8 20 2 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 1 2 1 0 0 0 0 22 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 162527 > CC(=NNC(=O)C1=CC2=CC(=CC(=C2O1)Br)Br)C3=CC=C(O)C=C3 > 34c9d6ac5bc77964 $$$$ 162528 ROtclserve11150011282D 0 0.00000 0.000001092607 39 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7479 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 8 21 2 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 1 2 1 0 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 162528 > CC1=CC(=C(C=C1)C(C)=NNC(=O)C2=CC3=CC(=CC(=C3O2)Br)Br)O > 25b3ae74f146f366 $$$$ 162529 ROtclserve11150011282D 0 0.00000 0.000001092611 39 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2679 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7479 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 8 22 2 0 0 0 0 4 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 1 2 1 0 0 0 0 24 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 162529 > 33688-56-1 > CC1=CC(=C(C=C1Cl)C(C)=NNC(=O)C2=CC3=CC(=CC(=C3O2)Br)Br)O > d490df409b0c00d2 $$$$ 162530 ROtclserve11150011282D 0 0.00000 0.000001092612 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 3.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 3.8071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9617 2.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 4.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 4.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -3.7863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 -2.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -2.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 -3.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -3.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -4.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 -1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 -0.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 4.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2099 0.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 0.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8605 4.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -2.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 -5.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 -2.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 -1.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 25 35 1 0 0 0 0 33 36 2 0 0 0 0 33 37 2 0 0 0 0 34 39 1 0 0 0 0 39 40 2 0 0 0 0 24 40 1 0 0 0 0 40 41 1 0 0 0 0 17 20 1 0 0 0 0 29 32 1 0 0 0 0 33 38 1 0 0 0 0 13 16 1 0 0 0 0 1 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 16 48 1 0 0 0 0 20 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 32 52 1 0 0 0 0 35 53 1 0 0 0 0 38 54 1 0 0 0 0 39 55 1 0 0 0 0 41 56 1 0 0 0 0 M END > 162530 > 19668-12-3 > NC1=C2C(=C(N=NC3=C4C(=CC(=CC4=CC(=C3)S(O)(=O)=O)S(O)(=O)=O)O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O > 7a869a15f5771682 $$$$ 162531 ROtclserve11150011282D 0 0.00000 0.000001092616 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 0.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 2.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 2.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -1.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5304 1.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 11 14 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 162531 > NNC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O > 3745141d86cbeceb $$$$ 162532 ROtclserve11150011282D 0 0.00000 0.000001092637 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.2741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 3.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5304 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -1.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 11 14 1 0 0 0 0 15 20 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M END > 162532 > 6262-32-4 > OC(=O)CNC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O > 565e67827fe5e440 $$$$ 162533 ROtclserve11150011282D 0 0.00000 0.000001092643 57 60 0 0 0 0 0 0 0 0 1 V2000 10.6882 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 -0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -2.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6535 -2.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -3.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 2.5450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9617 1.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 3.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 3.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -2.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 -0.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7556 -0.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -3.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -4.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 -3.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 -2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3200 3.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3782 -3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 20 32 1 0 0 0 0 9 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 1 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 4 40 1 0 0 0 0 36 39 1 0 0 0 0 6 13 1 0 0 0 0 23 26 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 8 44 1 0 0 0 0 13 45 1 0 0 0 0 16 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 35 55 1 0 0 0 0 39 56 1 0 0 0 0 40 57 1 0 0 0 0 M END > 162533 > OC(=O)CNC1=C2C(=C(N=NC3=C4C=CC=CC4=C(C=C3)S(O)(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O > 4976097afa1bae35 $$$$ 162534 ROtclserve11150011282D 0 0.00000 0.000001092649 62 65 0 0 0 0 0 0 0 0 1 V2000 10.6882 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 0.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6535 -1.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -3.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 -3.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -3.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 -0.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 3.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 3.7934 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9617 2.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 4.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 4.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -1.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 0.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 0.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7556 0.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -2.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 -5.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 -2.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 -1.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 4.4238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3200 4.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3782 -1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 21 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 2 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 20 36 1 0 0 0 0 36 37 1 0 0 0 0 9 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 1 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 4 45 1 0 0 0 0 41 44 1 0 0 0 0 6 13 1 0 0 0 0 25 28 1 0 0 0 0 29 34 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 8 49 1 0 0 0 0 13 50 1 0 0 0 0 16 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 28 54 1 0 0 0 0 31 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 40 60 1 0 0 0 0 44 61 1 0 0 0 0 45 62 1 0 0 0 0 M END > 162534 > OC(=O)CNC1=C2C(=C(N=NC3=C4C(=CC(=CC4=CC(=C3)S(O)(=O)=O)S(O)(=O)=O)O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O > fc9d3e0dc0bde7e4 $$$$ 162535 ROtclserve11150011282D 0 0.00000 0.000001092650 48 51 0 0 0 0 0 0 0 0 1 V2000 8.9742 0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8402 2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8402 3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 3.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 1.7793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 0.7793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -2.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -3.7760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -3.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -3.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 -4.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 3.7793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 4.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7422 2.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 4.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5043 3.8035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6402 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7342 3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6402 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7342 1.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5111 0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 4.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9066 -1.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -2.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -2.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -5.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 0.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 1.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 4.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0425 3.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5019 4.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7270 4.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1760 1.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7270 1.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 10 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 4 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 25 28 1 0 0 0 0 19 22 1 0 0 0 0 1 34 1 0 0 0 0 5 35 1 0 0 0 0 11 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 M END > 162535 > 13617-83-9 > NC1=CC2=CC(=C(N=NC3=CC4=C(C=C3)C(=CC(=C4)S(O)(=O)=O)O)C(=C2C=C1)O)S(O)(=O)=O > beda143879040de8 $$$$ 162536 ROtclserve11150011282D 0 0.00000 0.000001092675 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 8 11 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 162536 > NNC1=CC2=CC(=CC(=C2C=C1)O)S(O)(=O)=O > e6fd8d6448d9f222 $$$$ 162537 ROtclserve11150011282D 0 0.00000 0.000001092685 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 2.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.0137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8622 0.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1903 1.0271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1981 -0.9729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.4660 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2581 2.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2620 1.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 1.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4684 -1.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0623 -0.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 162537 > O[CH](NNC1=CC2=CC(=CC(=C2C=C1)O)S(O)(=O)=O)C3=CC(=C(Cl)C=C3)Cl > 1a3fc05a21d676ec $$$$ 162538 ROtclserve11150011282D 0 0.00000 0.000001092710 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1981 -0.7212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4660 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3424 2.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 2.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1024 2.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4684 -1.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0623 -0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 1.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 1.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 8 11 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 162538 > CC(=NNC1=CC2=CC(=CC(=C2C=C1)O)S(O)(=O)=O)C3=CC=C(Cl)C=C3 > b73ef873d0e488dd $$$$ 162539 ROtclserve11150011282D 0 0.00000 0.000001092721 25 27 0 0 0 0 0 0 0 0 1 V2000 4.6144 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 1.5777 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -2.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -2.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 162539 > 50259-93-3 > ClC1=CC=CC2=C1C(=O)C3=C(C2)C=CC=C3Cl > 3b399c81ad6604d7 $$$$ 162540 ROtclserve11150011282D 0 0.00000 0.000001092723 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4805 0.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 2.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1663 2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 0.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -2.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 3.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 1.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 0.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 1.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -0.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 162540 > 75312-66-2 > OCCNC1=CC=CC2=C1C(=O)C3=C(C=CC=C3NCCO)C2=O > f62f24eafa22c34d $$$$ 162541 ROtclserve11150011282D 0 0.00000 0.000001092733 33 35 0 0 0 0 0 0 0 0 1 V2000 5.4805 0.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 0.5950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -0.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -2.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 162541 > OCCNC1=CC=CC2=C1C(=O)C3=C(C=CC=C3Cl)C2=O > 5574a7243fe3bf54 $$$$ 162542 ROtclserve11150011282D 0 0.00000 0.000001092747 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4805 0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -3.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 2.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1663 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -3.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -3.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 -0.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 0.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -1.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -2.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -3.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 162542 > OCCNC1=CC=CC2=C1C(=O)C3=C(C2)C=CC=C3NCCO > 0270f3c4d29d2931 $$$$ 162676 ROtclserve11150011282D 0 0.00000 0.000001092753 46 49 0 0 0 0 0 0 0 0 1 V2000 5.8550 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0158 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.0543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -2.8818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.8205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -0.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 3.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6654 3.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 4.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4868 3.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 2.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -1.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -1.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 5 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 162676 > 62384-95-6 > CC1=CC=C(SCC2=C(COC3=CC=C(Cl)C=C3)SC4=CC=C(Cl)C=C24)C=C1 > 937dcc283683e2c4 $$$$ 162677 ROtclserve11150011282D 0 0.00000 0.000001092761 46 49 0 0 0 0 0 0 0 0 1 V2000 5.8550 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0158 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -2.8818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.8205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -0.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 3.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6654 3.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 4.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4868 3.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 2.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -1.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -1.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 5 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 162677 > 40449-09-0 > CC1=CC=C(OCC2=C(COC3=CC=C(Cl)C=C3)SC4=CC=C(Cl)C=C24)C=C1 > 595348a3cc13bc20 $$$$ 162678 ROtclserve11150011282D 0 0.00000 0.000001092769 35 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 -0.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.6141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4164 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6726 0.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4806 -0.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 1.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 0.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 3.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 0.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0474 -0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 2.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 162678 > 88852-60-2 > NC1=NC(=C2N=NN([CH]3C[CH](CO)[CH](O)[CH]3O)C2=N1)N > 1ccaa5c05e8aae8d $$$$ 162679 ROtclserve11150011282D 0 0.00000 0.000001092794 14 15 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > 162679 > 36258-90-9 > NC1=C2N=NSC2=CC=N1 > 316b39142e985999 $$$$ 162680 ROtclserve11150011282D 0 0.00000 0.000001092795 34 35 0 0 0 0 0 0 0 0 1 V2000 5.6103 2.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9674 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.7555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9245 1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 2.8829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 1.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 1.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 162680 > 57464-47-8 > CSC1=NC=NC2=C1N=CN2NC[CH](O)[CH](O)CO > 890740c00299d43e $$$$ 162681 ROtclserve11150011282D 0 0.00000 0.000001092820 57 60 0 0 0 0 0 0 0 0 2 V2000 5.6036 -5.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -4.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -3.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 -3.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -2.3993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4817 -2.0902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4817 -1.0902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5306 -0.7812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9428 -1.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.3288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 1.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 1.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 5.1330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0074 4.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 3.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 5.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 5.8762 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3383 3.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -0.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0115 -1.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -2.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 -2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -4.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -5.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -5.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -4.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -3.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 -3.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 -2.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 -0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -0.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 0.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 0.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 4.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 2.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 3.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 2.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4561 -2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3221 -2.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 -1.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 -1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3221 -0.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4561 -0.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -6.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -6.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -5.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 -3.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 6 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 11 12 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M CHG 2 15 1 21 -1 M END > 162681 > CC1(C)O[CH]2[CH](COC(=O)C3=CC=CC=C3)O[CH](COS(=O)(=O)C4=CC=C(C=C4)[N+]([O-])=O)[CH]2O1 > 24da86a87db4c1ae $$$$ 162682 ROtclserve11150011282D 0 0.00000 0.000001092843 26 28 0 0 0 0 0 0 0 0 1 V2000 4.9889 -1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.3829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -3.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -3.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -2.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 -0.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 162682 > 39928-75-1 > NC1=NC=NC2=C1NC=C2C3=CC=CC=C3 > 242a57cfda779cf6 $$$$ 162683 ROtclserve11150011282D 0 0.00000 0.000001092844 42 44 0 0 0 0 0 0 0 0 1 V2000 3.9595 2.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1702 3.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 4.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 2.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 2.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 0.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 2.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1304 2.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6856 2.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 3.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 4.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 4.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 4.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 4.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 3.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 162683 > NC1=C(N=CN1C2CCCC2)C(=N)NCC3=CC=CC=C3 > b0264e858044b34f $$$$ 162684 ROtclserve11150011282D 0 0.00000 0.000001092863 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 162684 > 21320-99-0 > O=C1NC(=S)N(C=C1)C2=CC=CC=C2 > 261643184b1e2d6b $$$$ 162685 ROtclserve11150011282D 0 0.00000 0.000001092864 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 11 17 2 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 162685 > CCOC=CC(=O)NC(=S)NC1=CC=CC=C1 > 86fabe3ed3490c4d $$$$ 162686 ROtclserve11150011282D 0 0.00000 0.000001092870 39 39 0 0 0 0 0 0 0 0 1 V2000 4.6701 -0.9738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -0.9738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.9738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8611 -2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -3.5127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1701 -3.5127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4791 -2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -4.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -4.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -4.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 0.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 5.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 3.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 0.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 -1.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -2.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 -2.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 -4.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -3.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -2.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 -2.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 -4.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -4.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -4.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -4.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 5.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 5.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 5.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3462 3.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7448 4.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 2.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 162686 > CCOC=CC(=O)NC(=S)N[CH]1C[CH](O)[CH](CO)C1 > c2198b144d1ae030 $$$$ 162687 ROtclserve11150011282D 0 0.00000 0.000001092887 41 44 0 0 0 0 0 0 0 0 1 V2000 4.7782 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4421 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 1.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5313 -2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3980 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 -1.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -1.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 0.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 2.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 1.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 3.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 3.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 2.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 -3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 -3.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 -2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 -0.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 162687 > 27067-70-5 > CN1C2=C(C=CC=C2O)C(=O)C3=C1C4=C(OC(C)(C)C=C4)C=C3O > 5d45425b0645ec84 $$$$ 162688 ROtclserve11150011282D 0 0.00000 0.000001092890 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 162688 > 29542-26-5 > CCOC(=O)[C](OCC1=CC=CC=C1)(C(C)C)C(O)=O > 182ea0f39b5431e9 $$$$ 162689 ROtclserve11150011282D 0 0.00000 0.000001092908 43 44 0 0 0 0 0 0 0 0 1 V2000 7.1452 -2.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2447 -1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -0.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5274 -0.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 0.5848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5265 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 -1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 1.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 1.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1328 1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 2.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 -3.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 -2.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8416 -1.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5137 -1.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 2.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3491 2.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 0.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1368 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 1.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -1.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -0.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -0.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 0.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 0.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 2.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 2.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 2.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 162689 > 60807-02-5 > CCOC(=O)[C]1(O[C]2(O)CCCCCN2C1=O)C(C)C > a8ba1097b165957c $$$$ 162690 ROtclserve11150011282D 0 0.00000 0.000001092933 32 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -1.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -3.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -3.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2336 2.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 -0.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.6437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 3.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -4.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -4.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -2.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 2.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 2.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 3.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 0.8344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 3.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 4.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 3.7106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 162690 > 40114-83-8 > CC1=CC2=NC3=C(N=C2C=C1C)C4=C(C=CC=C4)C3=O > 40bcba378e4bfb59 $$$$ 162691 ROtclserve11150011282D 0 0.00000 0.000001092934 33 34 0 0 0 0 0 0 0 0 1 V2000 4.3211 -4.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -3.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.4367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -4.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -4.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 -0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 1.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 2.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 162691 > CC(=O)N1C(=O)C(=NNC(=N)NN(O)O)C2=C1C=CC=C2 > 994274aba225823f $$$$ 162692 ROtclserve11150011282D 0 0.00000 0.00000119667 999-99-9 23 32 0 0 0 0 0 0 0 0 3 V2000 7.1118 -2.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 -2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 -2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2717 -2.1551 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.6918 -1.6936 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 6.2717 -1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 -0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 -0.4648 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.0611 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 3.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -0.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 2.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 12 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 11 2 M END > 162692 > 999-99-9 > NC(C#N)=C(N=C[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10)C#N > 76b4639c67a4aca1 $$$$ 162697 ROtclserve11150011282D 0 0.00000 0.000001092941 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 162697 > NC(=S)NN=CC1=C(O)C=CC=N1 > 10fe465640c4c2af $$$$ 162698 ROtclserve11150011282D 0 0.00000 0.000001092942 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 162698 > NC(=S)NN=CC1=C(O)C=CC=N1 > 10fe465640c4c2af $$$$ 162699 ROtclserve11150011282D 0 0.00000 0.000001092943 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 162699 > CC1=NC(=C(O)C=C1)C=NNC(N)=S > 9528a353d7aaf653 $$$$ 162700 ROtclserve11150011282D 0 0.00000 0.000001092945 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 162700 > 61043-13-8 > NC(=S)NN=CC1=C2C=CC=CC2=CC=N1 > b952c50964ad1800 $$$$ 162701 ROtclserve11150011282D 0 0.00000 0.000001092946 14 15 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 162701 > 56481-39-1 > ClC1=NC=C2C=NC=CN12 > 05e8d5c5dfba1743 $$$$ 162702 ROtclserve11150011282D 0 0.00000 0.000001092947 14 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 8 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 162702 > 56481-40-4 > ClC1=NC(=C2C=NC=CN12)Cl > fdd8e8fae46ec443 $$$$ 162703 ROtclserve11150011282D 0 0.00000 0.000001092948 16 17 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.8776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.8776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -2.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -1.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 162703 > 41230-54-0 > CC1=NOC2=[N+]([O-])C=CN=C12 > 56eb01f6341fa0ae $$$$ 162705 ROtclserve11150011282D 0 0.00000 0.000001092949 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 162705 > COC1=CC(=C(OC)C=C1)NC(=O)CS > de4be3465f9f5dca $$$$ 162706 ROtclserve11150011282D 0 0.00000 0.000001092969 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 162706 > 34282-27-4 > CCC1=CC=CC(=C1NC(=O)CS)CC > 821240c2f84b34ca $$$$ 162707 ROtclserve11150011282D 0 0.00000 0.000001092994 23 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 162707 > 5849-07-0 > CN(C(=O)CS)C1=CC=CC=C1 > a1d7f45dfa013032 $$$$ 162708 ROtclserve11150011282D 0 0.00000 0.000001092996 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 162708 > 34282-28-5 > CC1=CC=CC(=C1NC(=O)CS)C > 7fe408cec379074b $$$$ 162709 ROtclserve11150011282D 0 0.00000 0.000001093002 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 162709 > CCOC(=O)C1=CC=C(NC(=O)CS)C=C1 > a61462326cfb882a $$$$ 162710 ROtclserve11150011282D 0 0.00000 0.000001093027 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 162710 > 36076-50-3 > CC1=C(NC(=O)CS)C=CC=C1 > b0376a8044320fe5 $$$$ 162711 ROtclserve11150011282D 0 0.00000 0.000001093032 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 2 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 162711 > CC[CH](S)C(=O)NC1=CC=CC=C1 > 0609ba0eb0ea1e21 $$$$ 162712 ROtclserve11150011282D 0 0.00000 0.000001093039 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 162712 > OC1=C(C=CC=C1)N=CC2CCCCC2 > b126bb23649c78b9 $$$$ 162713 ROtclserve11150011282D 0 0.00000 0.000001093049 39 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 15 17 2 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 162713 > 16087-26-6 > C[CH](CN=C(C)CC(C)=O)N=C(C)CC(C)=O > 7607a97101f8991c $$$$ 162714 ROtclserve11150011282D 0 0.00000 0.000001093065 28 30 0 0 0 0 0 0 0 0 2 V2000 4.9889 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6276 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1276 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7619 0.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 12 20 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 162714 > [O-][N+](=O)C1=CC=CC2=C1C(=O)[CH](C3=CC=CC=N3)C2=O > 9131005e50574ebf $$$$ 162715 ROtclserve11150011282D 0 0.00000 0.000001093080 30 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 162715 > 15432-98-1 > CC1=CC(=CC=C1)C2C(=O)C3=C(C=CC=C3)C2=O > a8c87ba7b1784c89 $$$$ 162716 ROtclserve11150011282D 0 0.00000 0.000001093085 32 35 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -1.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4730 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4730 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 1.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 0.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -0.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 2.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0087 1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0087 0.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 -0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 2.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 162716 > 75998-19-5 > O=C1C(C2=CC3=C(C=CC=C3)C=N2)C(=O)C4=C1C=CC=C4 > 4750a8fc6ed66b5e $$$$ 162717 ROtclserve11150011282D 0 0.00000 0.000001093091 29 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 162717 > 14094-65-6 > CC1=CC=CC(=N1)C2C(=O)C3=C(C=CC=C3)C2=O > 81b420308ca68126 $$$$ 162718 ROtclserve11150011282D 0 0.00000 0.000001093097 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 162718 > 34282-30-9 > CC1=CC=C(NC(=O)CS)C=C1 > 98d6b72dea4f46ce $$$$ 162719 ROtclserve11150011282D 0 0.00000 0.00000119689 999-99-9 63 70 0 0 0 0 0 0 0 0 2 V2000 5.3665 3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 2.1615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5005 3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 1.1897 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 4.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.0340 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8328 2.1029 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4365 1.0866 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0460 0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -3.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -2.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -3.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -1.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 2.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 3.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 3.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 3.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 4.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 2.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 1.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 3.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 2.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -2.7903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -3.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -3.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -4.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 2.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 0.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -3.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 -1.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 15 17 1 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 24 29 1 0 0 0 0 33 34 2 0 0 0 0 32 35 2 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 0 0 0 0 7 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M END > 162719 > 999-99-9 > CC1=[N+]2C(=CC=C1)C[N+]3=CC4=CC=C(O)C=C4O[Ni]2356OC7=CC(=CC=C7C=[N+]5CC8=[N+]6C(=CC=C8)C)O > 8e06d85f671bbe24 $$$$ 162720 ROtclserve11150011282D 0 0.00000 0.00000119690 999-99-9 61 68 0 0 0 0 0 0 0 0 2 V2000 5.3665 2.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 1.8692 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5005 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.8974 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -0.2583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8328 1.8106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4365 0.7943 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0460 0.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -3.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -2.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 2.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 3.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 3.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 3.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 4.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 1.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 3.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 1.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 2.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 -0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -3.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -4.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -3.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -4.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -3.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 -1.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 0.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -3.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 15 17 1 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 24 29 1 0 0 0 0 33 34 2 0 0 0 0 32 35 2 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 7 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M END > 162720 > 999-99-9 > CC1=[N+]2C(=CC=C1)C[N+]3=CC4=CC=CC=C4O[Ni]2356OC7=CC=CC=C7C=[N+]5CC8=[N+]6C(=CC=C8)C > e287b1c7d869f269 $$$$ 162721 ROtclserve11150011282D 0 0.00000 0.00000119691 14052-35-8 65 70 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 0.3271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0963 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -0.2500 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 0.2708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2722 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4062 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -1.3349 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2122 2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 1.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -2.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 0.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 0.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -0.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -1.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 3.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 0.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -0.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 1.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 2.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -2.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -2.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -1.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -0.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -0.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -2.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -2.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -1.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 1.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 -3.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 11 15 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 29 30 2 0 0 0 0 28 31 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M CHG 4 2 1 6 1 7 1 10 1 M END > 162721 > 14052-35-8 > C[N+]1(C)CCC[N+]2=CC3=CC=CC=C3O[Ni]1245OC6=CC=CC=C6C=[N+]4CCC[N+]5(C)C > eaad08c3503f393b $$$$ 162722 ROtclserve11150011282D 0 0.00000 0.00000119692 999-99-9 65 72 0 0 0 0 0 0 0 0 2 V2000 5.9993 3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 2.2181 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1333 3.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 1.2463 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 4.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 0.0906 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4656 2.1595 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0693 1.1432 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6788 0.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 3.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 -2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4118 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 -3.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 -3.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2382 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -2.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -2.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 0.8466 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9950 -3.4063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0977 1.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2839 0.0393 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -4.2181 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3093 2.6811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 3.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 3.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 4.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 4.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 2.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 1.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 4.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 2.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 2.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 2.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 0.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 -3.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -3.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 -4.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -1.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -0.8754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 -2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3276 2.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -1.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8447 -2.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 -0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 15 17 1 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 24 29 1 0 0 0 0 33 34 2 0 0 0 0 32 35 2 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 4 45 1 0 0 0 0 7 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M CHG 8 3 1 8 1 9 1 10 1 36 1 37 1 39 -1 41 -1 M END > 162722 > 999-99-9 > CC1=[N+]2C(=CC=C1)C[N+]3=CC4=CC(=CC=C4O[Ni]2356OC7=CC=C(C=C7C=[N+]5CC8=[N+]6C(=CC=C8)C)[N+]([O-])=O)[N+]([O-])=O > 65eb7170e1b60b37 $$$$ 162723 ROtclserve11150011282D 0 0.00000 0.00000119693 999-99-9 57 64 0 0 0 0 0 0 0 0 2 V2000 3.6344 2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 0.8792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5005 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -0.0926 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 3.9260 0.7730 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2645 2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 3.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 1.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 0.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 1.4076 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1645 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 4.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 4.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5025 0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.9214 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.6313 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -2.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -3.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -3.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -2.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -0.8364 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6144 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -0.1957 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -4.7452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3555 3.1900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 3.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 2.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 2.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 2.2141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 3.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 3.4733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 1.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 1.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 4.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 5.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 0.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -4.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -2.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -1.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 -1.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 0.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -1.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 13 28 1 0 0 0 0 7 29 1 0 0 0 0 20 30 1 0 0 0 0 3 31 1 0 0 0 0 7 32 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 18 35 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 19 20 2 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 7 4 1 7 2 8 1 14 1 21 1 29 1 32 1 M END > 162723 > 999-99-9 > ClC1=CC2=C([OH+][Ni++]345([OH+]C6=CC=C(Cl)C=C6C=[N+]3CC7=CC=CC=[N+]47)[N+](=C2)CC8=CC=CC=[N+]58)C=C1 > e2416889d2b73404 $$$$ 162724 ROtclserve11150011282D 0 0.00000 0.00000119694 999-99-9 65 70 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -0.1729 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0963 -1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -0.7500 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.2292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2722 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4062 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -0.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -1.8349 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2122 2.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.8193 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 -3.7951 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 0.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -0.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -1.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -1.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 1.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 2.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 2.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 1.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -0.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 1.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 1.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -3.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -2.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -1.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -1.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -0.7916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -3.5953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 1.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 2.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -1.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -4.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 2.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 11 15 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 29 30 2 0 0 0 0 28 31 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 M CHG 4 2 1 6 1 7 1 10 1 M END > 162724 > 999-99-9 > C[N+]1(C)CCC[N+]2=CC3=CC(=CC=C3O[Ni]1245OC6=CC=C(Cl)C=C6C=[N+]4CCC[N+]5(C)C)Cl > 04d9d5e8468f0340 $$$$ 162725 ROtclserve11150011282D 0 0.00000 0.00000119695 999-99-9 61 68 0 0 0 0 0 0 0 0 2 V2000 5.3665 2.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 1.8692 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5005 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.8974 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -0.2583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8328 1.8106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4365 0.7943 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0460 0.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -3.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -2.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.4977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -3.7552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 2.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 3.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 3.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 3.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 4.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 1.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 3.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 1.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 2.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 -0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -3.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -4.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -3.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -4.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -3.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 -1.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 15 17 1 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 24 29 1 0 0 0 0 33 34 2 0 0 0 0 32 35 2 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 0 0 0 0 7 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M END > 162725 > 999-99-9 > CC1=[N+]2C(=CC=C1)C[N+]3=CC4=CC(=CC=C4O[Ni]2356OC7=CC=C(Cl)C=C7C=[N+]5CC8=[N+]6C(=CC=C8)C)Cl > edc5da2ca09773f8 $$$$ 162726 ROtclserve11150011282D 0 0.00000 0.00000119696 999-99-9 69 74 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 0.0650 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0963 -0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -0.5121 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 0.0087 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2722 -0.0121 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4062 -1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -1.5969 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2122 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -2.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -2.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 4.0572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9242 -3.5572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1542 4.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 4.5572 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9280 -4.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 -3.0539 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9371 0.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -0.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -1.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -0.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 2.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 2.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 1.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 0.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -0.6206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 -0.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 1.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 2.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -2.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -3.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -2.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -1.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -2.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -2.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -3.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 1.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -4.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 2.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 11 15 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 29 30 2 0 0 0 0 28 31 2 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 M CHG 8 2 1 6 1 7 1 10 1 32 1 33 1 35 -1 37 -1 M END > 162726 > 999-99-9 > C[N+]1(C)CCC[N+]2=CC3=CC(=CC=C3O[Ni]1245OC6=CC=C(C=C6C=[N+]4CCC[N+]5(C)C)[N+]([O-])=O)[N+]([O-])=O > 90a9ece23e1dbb37 $$$$ 162727 ROtclserve11150011282D 0 0.00000 0.00000119697 999-99-9 59 66 0 0 0 0 0 0 0 0 2 V2000 10.9883 3.5958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3302 4.5356 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.6313 2.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0036 3.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4494 5.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 4.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 -0.4305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3305 1.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 0.3133 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 0.2102 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2673 1.2851 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5588 1.1789 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6788 -0.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 1.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 1.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 3.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -2.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -3.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -4.3393 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5790 -5.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.5009 0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 5.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 4.9336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 -0.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 -0.6143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 1.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 0.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -0.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 1.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 1.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 3.0951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 3.0951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 4.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -2.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 3.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -2.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 3.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8447 -3.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 2 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 17 19 1 0 0 0 0 20 22 1 0 0 0 0 25 27 1 0 0 0 0 30 32 2 0 0 0 0 29 34 1 0 0 0 0 35 36 2 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 8 1 1 2 -1 11 1 15 1 16 1 17 1 37 1 39 -1 M END > 162727 > 999-99-9 > [O-][N+](=O)C1=CC2=C(O[Ni]345(OC6=CC=C(C=C6C=[N+]3CC7=[N+]4C=CC=C7)[N+]([O-])=O)[N+](=C2)CC8=CC=CC=[N+]58)C=C1 > b47dfa964583b2c2 $$$$ 162728 ROtclserve11150011282D 0 0.00000 0.00000119698 999-99-9 57 64 0 0 0 0 0 0 0 0 2 V2000 4.4362 -3.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -2.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 1.1897 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 2.1615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3780 0.0340 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8328 2.1029 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4365 1.0866 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0123 0.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -3.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 4.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -1.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -3.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 2.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 2.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 1.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 3.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 3.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -4.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 4.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 2.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 0.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 -1.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 21 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 26 31 2 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 6 8 1 0 0 0 0 10 14 2 0 0 0 0 18 20 1 0 0 0 0 16 22 1 0 0 0 0 23 28 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 33 34 2 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 6 39 1 0 0 0 0 10 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 4 11 1 12 1 13 1 14 1 M END > 162728 > 999-99-9 > OC1=CC2=C(C=C1)C=[N+]3CC4=[N+](C=CC=C4)[Ni]356(O2)OC7=CC(=CC=C7C=[N+]5CC8=[N+]6C=CC=C8)O > b77be79b5d5a019e $$$$ 162729 ROtclserve11150011282D 0 0.00000 0.00000119699 14837-43-5 55 62 0 0 0 0 0 0 0 0 2 V2000 3.4252 0.8974 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 1.8106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4365 0.7943 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6344 1.8692 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3780 -0.2583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0460 0.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -2.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 1.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 2.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 1.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 2.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 3.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 3.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 -0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -4.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 4.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 -3.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 -1.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 0.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -3.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 20 28 2 0 0 0 0 22 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 10 12 1 0 0 0 0 8 14 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 31 32 2 0 0 0 0 30 33 2 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M CHG 4 2 1 3 1 4 1 5 1 M END > 162729 > 14837-43-5 > C1C2=[N+](C=CC=C2)[Ni]345(OC6=CC=CC=C6C=[N+]13)OC7=CC=CC=C7C=[N+]4CC8=[N+]5C=CC=C8 > 4d089e64c256a998 $$$$ 162730 ROtclserve11150011282D 0 0.00000 0.000001093102 28 28 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M CHG 2 4 1 10 -1 M END > 162730 > CC(=O)CC(C)=NC1=CC=C(C=C1)[N+]([O-])=O > 12768d758e0a94da $$$$ 162731 ROtclserve11150011282D 0 0.00000 0.00000119701 999-99-9 55 58 0 0 0 0 0 0 0 0 2 V2000 2.5346 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -0.5050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5413 -2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -0.0017 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -3.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 0.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2968 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -1.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 -2.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -1.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -3.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -3.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 1.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 0.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 2.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 3.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 3.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 2.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 11 15 1 0 0 0 0 14 18 1 0 0 0 0 21 25 2 0 0 0 0 24 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 2 3 1 8 1 M END > 162731 > 999-99-9 > CCCC[N+]1=CC2=CC=CC=C2O[Cr]13OC4=CC=CC=C4C=[N+]3CCCC > e2530d2cb20196d1 $$$$ 162732 ROtclserve11150011282D 0 0.00000 0.00000119702 14404-35-4 31 32 0 0 0 0 0 0 0 0 3 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 6 9 2 0 0 0 0 12 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 2 8 1 9 1 M RAD 1 5 2 M END > 162732 > 14404-35-4 > CC1=N[Cu]2(N=C(C)CC(=[O+]2)C)[O+]=C(C)C1 > c1097b9ea2f78e6b $$$$ 162733 ROtclserve11150011282D 0 0.00000 0.00000119703 999-99-9 67 72 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 0.5788 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0963 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 0.0017 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 0.5225 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2722 0.5017 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4062 -0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 0.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -1.0832 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2122 2.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -2.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -4.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 3.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 1.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 0.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -0.4789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -1.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -0.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 2.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 3.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 3.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 1.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 0.5798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -0.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 0.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 1.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -2.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -2.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -2.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -1.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -2.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -0.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -1.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -2.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 1.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -1.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 4.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 -2.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 -4.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 4.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 11 15 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 29 30 2 0 0 0 0 28 31 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 M CHG 4 2 1 6 1 7 1 10 1 M END > 162733 > 999-99-9 > C[N+]1(C)CCC[N+]2=CC3=CC=C(O)C=C3O[Ni]1245OC6=CC(=CC=C6C=[N+]4CCC[N+]5(C)C)O > 0ccee9046a9df58d $$$$ 162734 ROtclserve11150011282D 0 0.00000 0.00000119704 999-99-9 50 54 0 0 0 0 0 0 0 0 2 V2000 3.5470 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 2.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 0.9186 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2999 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4224 0.3978 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 -0.9607 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3204 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -0.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 -2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -2.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1704 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -3.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1704 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 2.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 2.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -0.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -1.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -2.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -3.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -3.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 -1.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -2.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 -2.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7073 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 4.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7073 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 -3.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -4.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 19 21 1 0 0 0 0 24 26 2 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M CHG 2 6 1 11 1 M END > 162734 > 999-99-9 > COC(=O)C1CCCC[N+]2=CC3=CC=CC=C3O[Ni]24OC5=CC=CC=C5C=[N+]14 > 35302d1d04bf10c5 $$$$ 162735 ROtclserve11150011282D 0 0.00000 0.00000119705 999-99-9 55 58 0 0 0 0 0 0 0 0 2 V2000 2.5346 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -0.5050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5413 -2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -0.0017 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -3.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 0.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2968 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -1.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 -2.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -1.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -3.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -3.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 1.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 0.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 2.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 3.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 3.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 2.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 11 15 1 0 0 0 0 14 18 1 0 0 0 0 21 25 2 0 0 0 0 24 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 2 3 1 8 1 M END > 162735 > 999-99-9 > CCCC[N+]1=CC2=CC=CC=C2O[Be]13OC4=CC=CC=C4C=[N+]3CCCC > eb8596d5f95890d1 $$$$ 162736 ROtclserve11150011282D 0 0.00000 0.00000119706 13479-54-4 17 18 0 0 0 0 0 0 0 0 2 V2000 4.8479 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 2.9511 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M RAD 1 5 2 M END > 162736 > 13479-54-4 > O=C1CN[Cu]2(NCC(=O)O2)O1 > b3286918c6be5e05 $$$$ 162737 ROtclserve11150011282D 0 0.00000 0.00000119707 78809-45-7 81 88 0 0 0 0 0 0 0 0 3 V2000 5.4641 -0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6721 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -2.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -3.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -4.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6096 3.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 4.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -4.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5682 4.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 24 36 2 0 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 28 39 2 0 0 0 0 30 40 1 0 0 0 0 31 41 2 0 0 0 0 32 42 1 0 0 0 0 33 43 2 0 0 0 0 34 44 2 0 0 0 0 37 45 2 0 0 0 0 40 46 2 0 0 0 0 42 47 2 0 0 0 0 11 12 1 0 0 0 0 10 16 1 0 0 0 0 25 36 1 0 0 0 0 29 39 1 0 0 0 0 35 44 1 0 0 0 0 38 45 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 M CHG 4 2 1 3 1 4 1 5 1 M RAD 1 1 2 M END > 162737 > 78809-45-7 > C1C(=[O+][Cu]2([O+]=C(CC(=[N+]2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)[N+](=C1C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8 > c03a9cfe7e4d6c25 $$$$ 162738 ROtclserve11150011282D 0 0.00000 0.000001093112 42 43 0 0 0 0 0 0 0 0 1 V2000 4.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 162738 > O=C(CS(=O)(=O)C1CCCCC1)C2CCCCC2 > 617b7266ecae3215 $$$$ 162739 ROtclserve11150011282D 0 0.00000 0.000001093137 50 50 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > 162739 > CC(=O)C(CC1CCC(CC1)CC(C(C)=O)C(C)=O)C(C)=O > e152859789c2e54b $$$$ 162740 ROtclserve11150011282D 0 0.00000 0.000001093162 49 48 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 M END > 162740 > CCCCCCC(C(C(C)=O)C(C)=O)C(C(C)=O)C(C)=O > 3eb969083b343374 $$$$ 162741 ROtclserve11150011282D 0 0.00000 0.000001093166 44 44 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 162741 > 4110-58-1 > CC(=O)C(CC1=CC=C(CC(C(C)=O)C(C)=O)C=C1)C(C)=O > db6b6d91f26daec6 $$$$ 162742 ROtclserve11150011282D 0 0.00000 0.000001093191 30 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 162742 > 3844-53-9 > CCOC(=O)[CH](N)CCCCN > 9ec8e97ca81f6635 $$$$ 162743 ROtclserve11150011282D 0 0.00000 0.000001093196 57 57 0 0 0 0 0 0 0 0 1 V2000 8.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 1.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 1.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 6 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 162743 > COCC(=O)[CH]([CH]([CH](C(C)=O)C(=O)COC)C1=CC=C(C=C1)N(C)C)C(C)=O > fe0de21def021170 $$$$ 162744 ROtclserve11150011282D 0 0.00000 0.000001093211 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 162744 > COC1=C(C=CC=C1)C(C(C)C)C(C)C > 4055772779e303fd $$$$ 162745 ROtclserve11150011282D 0 0.00000 0.000001093215 44 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 2 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 162745 > CC(=O)C(C(C(C(C)=O)C(C)=O)C1=CC2=C(OCO2)C=C1)C(C)=O > 477242c190da9ce9 $$$$ 162746 ROtclserve11150011282D 0 0.00000 0.000001093230 44 47 0 0 0 0 0 0 0 0 3 V2000 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 1 23 2 0 0 0 0 22 23 1 0 0 0 0 13 24 2 0 0 0 0 21 24 1 0 0 0 0 7 25 2 0 0 0 0 22 25 1 0 0 0 0 11 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M CHG 4 23 1 24 1 25 1 26 1 M RAD 2 21 2 22 2 M END > 162746 > C(CC1=[O+][Cu][O+]=C(C1)C2=CC=CC=C2)C3=[O+][Cu][O+]=C(C3)C4=CC=CC=C4 > bf61629cd0728ac4 $$$$ 162747 ROtclserve11150011282D 0 0.00000 0.000001093246 47 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > 162747 > CO[CH]1CCCC[CH]1SCS[CH]2CCCC[CH]2OC > 2f6b855a5628e034 $$$$ 162748 ROtclserve11150011282D 0 0.00000 0.000001093268 41 41 0 0 0 0 0 0 0 0 1 V2000 6.6364 1.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 1.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 0.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -0.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 2.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -0.6968 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -2.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8685 0.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 -0.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 2.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 1.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 1.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 2.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 1.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 1.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 2.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 2.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 2.6082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 1.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -2.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -3.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -2.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 0.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 1.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 1.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 162748 > CC(=O)C(C(C(C(C)=O)C(C)=O)C1=C(Cl)C=CC=C1)C(C)=O > adef6a469374dc77 $$$$ 162749 ROtclserve11150011282D 0 0.00000 0.000001093293 52 53 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 0.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -1.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -1.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 1.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 6 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 162749 > COCC(=O)[CH]([CH]([CH](C(C)=O)C(=O)COC)C1=CC2=C(OCO2)C=C1)C(C)=O > b32096b367886c41 $$$$ 162750 ROtclserve11150011282D 0 0.00000 0.000001093314 48 48 0 0 0 0 0 0 0 0 1 V2000 8.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 0.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 162750 > COCC(=O)[CH]([CH]([CH](C(C)=O)C(=O)COC)C1=CC=NC=C1)C(C)=O > 26a95d6e7f25478c $$$$ 162751 ROtclserve11150011282D 0 0.00000 0.00000119721 999-99-9 21 23 0 0 0 0 0 0 0 0 3 V2000 3.9397 -0.6794 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7172 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 1.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 0.0635 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.8407 -1.1133 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.0354 -1.7315 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0928 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 -0.3520 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.3407 1.0773 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.9642 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 -0.6794 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.3109 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 1.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -1.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 -2.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -0.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 0.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8011 1.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 7 1 1 4 1 5 2 6 1 8 -1 9 -1 11 1 M RAD 1 5 2 M END > 162751 > 999-99-9 > CC1=[O+][Cu++]23[O+]=C(C)[CH-]C(=[O+]2)C(=[O+]3)[CH-]1 > b96ed321353236df $$$$ 162752 ROtclserve11150011282D 0 0.00000 0.000001093335 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 162752 > O=C([Be]C(=O)CC(=O)C1=CC=CC=C1)CC(=O)C2=CC=CC=C2 > 407ddae773659a5d $$$$ 162753 ROtclserve11150011282D 0 0.00000 0.000001093349 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 2 0 0 0 0 4 23 1 0 0 0 0 12 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 162753 > O=C(CC(=O)C1=CC=CC=C1)[Fe]C(=O)CC(=O)C2=CC=CC=C2 > e3353b11853268ea $$$$ 162754 ROtclserve11150011282D 0 0.00000 0.000001093371 33 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 2 19 2 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 2 17 1 19 1 M END > 162754 > CC(=O)CC(=O)C1=CC=C(C=C1)C2=[O+][Fe][O+]=C(C)C2 > 8defaaac711f8df1 $$$$ 162756 ROtclserve11150011282D 0 0.00000 0.00000119725 999-99-9 33 36 0 0 0 0 0 0 0 0 2 V2000 5.7579 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.0000 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.5878 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -0.5878 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8611 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 -1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7345 -3.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9568 -2.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 -4.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 -4.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 15 18 1 0 0 0 0 22 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M CHG 2 6 1 8 1 M END > 162756 > 999-99-9 > O=C1O[Be]2(OC(=O)C(=[O+]2)C3=CC=CC=C3)[O+]=C1C4=CC=CC=C4 > 852fc2c9d86e7396 $$$$ 162757 ROtclserve11150011282D 0 0.00000 0.000001093396 38 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 162757 > CC(=O)CC(=O)C1CCC(CC1)C(=O)CC(C)=O > 0c8aef8c23f69497 $$$$ 162758 ROtclserve11150011282D 0 0.00000 0.000001093416 45 45 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 2 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 162758 > COC1=CC=C(C=C1)C(C(C(C)=O)C(C)=O)C(C(C)=O)C(C)=O > 947554045cf96e1c $$$$ 162759 ROtclserve11150011282D 0 0.00000 0.000001093421 40 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 162759 > CC(=O)C(C(C(C(C)=O)C(C)=O)C1=CC=CN=C1)C(C)=O > a3fe8b58eda68478 $$$$ 162760 ROtclserve11150011282D 0 0.00000 0.000001093431 54 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 14 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 14 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 27 29 1 0 0 0 0 16 30 2 0 0 0 0 17 31 1 0 0 0 0 31 32 2 0 0 0 0 20 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 162760 > COC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)C(=O)CC(=O)C3=CC=C(OC)C=C3 > c400f5911fc0d2b5 $$$$ 162761 ROtclserve11150011282D 0 0.00000 0.000001093456 52 54 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 2 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 13 25 2 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 162761 > O=C(CC(=O)C1=CC=CC=C1)[CH]2CCC[CH](C2)C(=O)CC(=O)C3=CC=CC=C3 > 12a9a0ccf5633204 $$$$ 162762 ROtclserve11150011282D 0 0.00000 0.000001093481 42 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 2 0 0 0 0 6 18 2 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 162762 > 56830-68-3 > O=C(CCC(=O)CC(=O)C1=CC=CC=C1)CC(=O)C2=CC=CC=C2 > 3cdf9eb2ad83cae2 $$$$ 162763 ROtclserve11150011282D 0 0.00000 0.000001093506 48 50 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 162763 > COC(=O)C1=C(C=CC=C1)C2=C(C=CC=C2)C(=O)CC(=O)C3=CC=C(C)C=C3 > 7fdb0b0847f2c4e9 $$$$ 162764 ROtclserve11150011282D 0 0.00000 0.000001093511 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 162764 > NC1CC(=O)C(CC2C(=O)CC(N)CC2=O)C(=O)C1 > a7f5aa2711ae3677 $$$$ 162765 ROtclserve11150011282D 0 0.00000 0.000001093530 48 48 0 0 0 0 0 0 0 0 1 V2000 8.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8660 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 0.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 162765 > COCC(=O)[CH]([CH]([CH](C(C)=O)C(=O)COC)C1=CC=CC=N1)C(C)=O > 6e9c7b424d4556cc $$$$ 162766 ROtclserve11150011282D 0 0.00000 0.000001093546 53 53 0 0 0 0 0 0 0 0 1 V2000 8.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8660 1.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 1.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 6 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 162766 > COCC(=O)[CH]([CH]([CH](C(C)=O)C(=O)COC)C1=CC=C(OC)C=C1)C(C)=O > 04c97ddde22ce6a0 $$$$ 162767 ROtclserve11150011282D 0 0.00000 0.000001093564 40 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 162767 > CC(=O)C(C(C(C(C)=O)C(C)=O)C1=CC=CC=N1)C(C)=O > f8579e1352883d55 $$$$ 162768 ROtclserve11150011282D 0 0.00000 0.000001093581 58 57 0 0 0 0 0 0 0 0 1 V2000 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 2 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 M END > 162768 > CC(=O)C(CCCCCCCCCCC(C(C)=O)C(C)=O)C(C)=O > e8aa1e78359bc7d1 $$$$ 162769 ROtclserve11150011282D 0 0.00000 0.000001093604 60 61 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 2 0 0 0 0 10 24 2 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 162769 > 4193-73-1 > O=C(CCCCCCCCC(=O)CC(=O)C1=CC=CC=C1)CC(=O)C2=CC=CC=C2 > 4f2d34020f549de9 $$$$ 162770 ROtclserve11150011282D 0 0.00000 0.000001093621 56 59 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 12 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 20 30 2 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 2 0 0 0 0 16 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 162770 > O=C(CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 0e603709846ea899 $$$$ 162771 ROtclserve11150011282D 0 0.00000 0.00000119740 999-99-9 39 41 0 0 0 0 0 0 0 0 2 V2000 7.5874 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1037 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 0.8478 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4763 -0.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 2.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 -1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 -0.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -1.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -2.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -3.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -0.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 2.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 1.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -2.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 14 16 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M CHG 2 3 1 8 1 M END > 162771 > 999-99-9 > CC1CC(=[N+]2CC[N+]3=C(C)CC(C)O[Ni]23O1)C > ace5779cbadef35c $$$$ 162772 ROtclserve11150011282D 0 0.00000 0.00000119741 999-99-9 33 36 0 0 0 0 0 0 0 0 2 V2000 2.8660 3.8175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 4.8175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 3.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 0.2483 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -0.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 -2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 -3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 -4.3175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4779 -4.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -4.8175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 4.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 2.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -1.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -3.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -3.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 4 1 1 2 -1 23 1 25 -1 M END > 162772 > 999-99-9 > [O-][N+](=O)C1=CC2=C(O[Ni]3(OC4=CC=CC(=C4C=N3)[N+]([O-])=O)N=C2)C=C1 > e02a96cbc5fcb058 $$$$ 162773 ROtclserve11150011282D 0 0.00000 0.00000119742 999-99-9 29 32 0 0 0 0 0 0 0 0 1 V2000 2.0520 4.0675 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 4.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 0.4983 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 0.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -0.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -2.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -2.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -4.0675 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 4.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 3.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -1.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -1.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -2.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -2.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 162773 > 999-99-9 > ClC1=CC2=C(O[Ni]3(OC4=CC=CC(=C4C=N3)Cl)N=C2)C=C1 > deeb5a66a8a3a0b1 $$$$ 162774 ROtclserve11150011282D 0 0.00000 0.00000119743 999-99-9 49 52 0 0 0 0 0 0 0 0 2 V2000 2.4967 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 0.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5033 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -0.0017 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -0.5050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2667 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 4.5675 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -4.5675 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 1.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 0.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 2.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 2.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -1.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -1.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 10 14 1 0 0 0 0 13 17 1 0 0 0 0 20 24 2 0 0 0 0 23 26 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M CHG 2 3 1 7 1 M END > 162774 > 999-99-9 > CCC[N+]1=CC2=CC(=CC=C2O[Ni]13OC4=CC=C(Cl)C=C4C=[N+]3CCC)Cl > 444b5b12dd213988 $$$$ 162775 ROtclserve11150011282D 0 0.00000 0.00000119744 999-99-9 59 62 0 0 0 0 0 0 0 0 2 V2000 3.9933 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 0.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4967 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -0.0017 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -0.5050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7633 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6791 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6912 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 4.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5413 -3.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 5.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 5.0675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7911 -4.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6571 -5.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 -5.0675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4099 0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 1.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 2.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 0.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 2.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 2.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 0.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -1.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2112 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1803 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 -2.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -1.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2305 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1803 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -3.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 -3.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 11 15 1 0 0 0 0 14 18 1 0 0 0 0 21 25 2 0 0 0 0 24 28 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M CHG 6 3 1 8 1 26 1 30 -1 31 1 33 -1 M END > 162775 > 999-99-9 > CCCC[N+]1=CC2=CC(=CC=C2O[Ni]13OC4=CC=C(C=C4C=[N+]3CCCC)[N+]([O-])=O)[N+]([O-])=O > c52854e3f1f804db $$$$ 162776 ROtclserve11150011282D 0 0.00000 0.000001093646 41 46 0 0 0 0 0 0 0 0 2 V2000 8.2184 -2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -2.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -4.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5861 -4.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 1.2103 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9563 2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 4.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8224 3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8224 2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 2.0150 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3252 2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -0.1808 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.7584 1.1073 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 5.1635 0.2598 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.8342 -2.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 -2.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4015 0.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 3.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 4.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3593 3.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3593 2.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 2.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -1.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -0.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 0.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 2.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -0.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -0.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 15 24 1 0 0 0 0 23 24 1 0 0 0 0 18 25 1 0 0 0 0 24 25 1 0 0 0 0 10 15 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 5 8 1 15 1 23 1 24 2 25 1 M END > 162776 > [OH+]1C2=CC=CC=C2C=[N+]3C4=C(C=CC=C4)[N+]5=CC6=C([OH+][Ni++]135)C=CC=C6 > 35807c13bfd84c82 $$$$ 162777 ROtclserve11150011282D 0 0.00000 0.00000119746 999-99-9 50 54 0 0 0 0 0 0 0 0 3 V2000 3.5470 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 2.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 0.9186 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2999 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4224 0.3978 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 5.5283 1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 -0.9607 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3204 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -0.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 -2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -2.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1704 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -3.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1704 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 2.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 2.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -0.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -1.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -2.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -3.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -3.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 -1.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -2.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 -2.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7073 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 4.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7073 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 -3.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -4.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 19 21 1 0 0 0 0 24 26 2 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M CHG 2 6 1 11 1 M RAD 1 8 2 M END > 162777 > 999-99-9 > COC(=O)C1CCCC[N+]2=CC3=CC=CC=C3O[Cu]24OC5=CC=CC=C5C=[N+]14 > 6d445968a9f6f1e1 $$$$ 162778 ROtclserve11150011282D 0 0.00000 0.00000119747 26420-51-9 55 58 0 0 0 0 0 0 0 0 3 V2000 3.5346 -0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.5121 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5413 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -1.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 -0.0087 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.5385 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 0.5121 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2967 0.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 -0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 -2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -3.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1945 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 3.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.0951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -0.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -1.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -2.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -3.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -4.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0837 -3.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 1.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -3.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 1.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 -1.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -4.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 3.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 3.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7338 -3.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 3.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 2.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 4.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 3.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 4.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 4.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 12 17 1 0 0 0 0 16 20 1 0 0 0 0 23 28 2 0 0 0 0 27 30 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M CHG 2 3 1 9 1 M RAD 1 6 2 M END > 162778 > 26420-51-9 > CCOC(=O)C[N+]1=CC2=CC=CC=C2O[Cu]13OC4=CC=CC=C4C=[N+]3CC(=O)OCC > cb1ae2df597bbde5 $$$$ 162779 ROtclserve11150011282D 0 0.00000 0.00000119748 999-99-9 53 57 0 0 0 0 0 0 0 0 3 V2000 4.5454 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 0.9186 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2982 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4207 0.3978 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 6.5267 1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 -0.9607 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3188 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5566 -0.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 -2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2925 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2691 -2.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4284 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 -3.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 -3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 1.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 2.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 2.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -0.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 2.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 2.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 1.6082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -1.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 -2.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 -3.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -3.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9102 -1.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -2.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 -2.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7057 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 -1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 4.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7057 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -3.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 -4.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 20 22 1 0 0 0 0 25 27 2 0 0 0 0 28 29 2 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 2 6 1 12 1 M RAD 1 9 2 M END > 162779 > 999-99-9 > CCOC(=O)C1CCCC[N+]2=CC3=CC=CC=C3O[Cu]24OC5=CC=CC=C5C=[N+]14 > 93083d994c9fdc43 $$$$ 162780 ROtclserve11150011282D 0 0.00000 0.00000119749 13878-48-3 37 39 0 0 0 0 0 0 0 0 2 V2000 7.5874 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1037 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 0.8478 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4763 -0.1896 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5224 -0.6762 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 2.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 -1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 -0.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -2.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -3.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 2.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 1.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -2.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 14 16 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M END > 162780 > 13878-48-3 > CC1=[O+][Ni]23[O+]=C(C)CC(=[N+]2CC[N+]3=C(C)C1)C > feb064fe709ef787 $$$$ 162781 ROtclserve11150011282D 0 0.00000 0.00000119750 14354-58-6 31 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 Tl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 6 9 1 0 0 0 0 12 15 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 3 1 9 1 M END > 162781 > 14354-58-6 > C1C(=[O+][TlH][O+]=C1C2=CC=CC=C2)C3=CC=CC=C3 > a30c29ce5d86fe79 $$$$ 162782 ROtclserve11150011282D 0 0.00000 0.00000119751 999-99-9 56 60 0 0 0 0 0 0 0 0 3 V2000 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 28 31 2 0 0 0 0 6 9 2 0 0 0 0 13 14 1 0 0 0 0 22 27 1 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M CHG 3 7 1 8 1 9 1 M RAD 1 5 2 M END > 162782 > 999-99-9 > CC1=N[Cu]2([O+]=C(C)C1)[O+]=C(CC(=[N+]2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > d54e04d34361b53f $$$$ 162783 ROtclserve11150011282D 0 0.00000 0.00000119752 14482-83-8 67 72 0 0 0 0 0 0 0 0 3 V2000 7.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 7.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7321 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3521 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 1.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 27 33 2 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 35 37 2 0 0 0 0 7 10 2 0 0 0 0 16 22 1 0 0 0 0 18 26 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 36 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M RAD 1 5 2 M END > 162783 > 14482-83-8 > CC1=[N+](C2=CC=CC=C2)[Cu]3([O+]=C(C1)C4=CC=CC=C4)[O+]=C(CC(=[N+]3C5=CC=CC=C5)C)C6=CC=CC=C6 > c43ee771c3ed91f7 $$$$ 162784 ROtclserve11150011282D 0 0.00000 0.00000119753 26748-05-0 45 48 0 0 0 0 0 0 0 0 3 V2000 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 6 8 2 0 0 0 0 12 15 1 0 0 0 0 19 22 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M CHG 2 7 1 8 1 M RAD 1 5 2 M END > 162784 > 26748-05-0 > CC1=N[Cu]2(N=C(C)CC(=[O+]2)C3=CC=CC=C3)[O+]=C(C1)C4=CC=CC=C4 > 1b72c52935516525 $$$$ 162785 ROtclserve11150011282D 0 0.00000 0.00000119754 999-99-9 59 64 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 26 33 2 0 0 0 0 28 34 2 0 0 0 0 30 35 2 0 0 0 0 9 10 1 0 0 0 0 8 12 1 0 0 0 0 25 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 2 4 1 5 1 M END > 162785 > 999-99-9 > C1C(=N[Ni]2(N=C(CC(=[O+]2)C3=CC=CC=C3)C4=CC=CC=C4)[O+]=C1C5=CC=CC=C5)C6=CC=CC=C6 > b5c0f350a798d8b9 $$$$ 162786 ROtclserve11150011282D 0 0.00000 0.00000119755 14050-29-4 40 42 0 0 0 0 0 0 0 0 3 V2000 3.9304 2.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.0311 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5182 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 0.4433 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 2.7453 0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 1.0311 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0650 -1.0807 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1111 -0.5941 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -2.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -2.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 3.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 3.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 2.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 2.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 2.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 1.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 1.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -1.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9576 0.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0847 1.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 1.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -0.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -0.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -2.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -2.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -2.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 -2.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 -1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 5 7 1 0 0 0 0 11 13 1 0 0 0 0 14 16 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M CHG 4 3 1 7 1 8 1 9 1 M RAD 1 5 2 M END > 162786 > 14050-29-4 > CC1C[N+]2=C(C)CC(=[O+][Cu]23[O+]=C(C)CC(=[N+]13)C)C > a1cf70dce58fcc52 $$$$ 162787 ROtclserve11150011282D 0 0.00000 0.00000119756 75514-99-7 57 60 0 0 0 0 0 0 0 0 3 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5263 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7741 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 7 10 2 0 0 0 0 16 20 1 0 0 0 0 18 24 1 0 0 0 0 26 28 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 M CHG 8 3 1 8 1 9 1 10 1 27 1 30 -1 31 1 33 -1 M RAD 1 5 2 M END > 162787 > 75514-99-7 > CC1=[O+][Cu]2([O+]=C(C)CC(=[N+]2C3=CC=C(C=C3)[N+]([O-])=O)C)[N+](=C(C)C1)C4=CC=C(C=C4)[N+]([O-])=O > 10dd45e94fdbc3c0 $$$$ 162788 ROtclserve11150011282D 0 0.00000 0.00000119757 14263-53-7 37 39 0 0 0 0 0 0 0 0 3 V2000 7.5874 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1037 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 0.8478 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 5.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4763 -0.1896 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5224 -0.6762 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 2.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 -1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 -0.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -2.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -3.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 2.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 1.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -2.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 14 16 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M RAD 1 5 2 M END > 162788 > 14263-53-7 > CC1=[O+][Cu]23[O+]=C(C)CC(=[N+]2CC[N+]3=C(C)C1)C > fa1bd0191d7a7f19 $$$$ 162789 ROtclserve11150011282D 0 0.00000 0.00000119758 26745-80-2 19 20 0 0 0 0 0 0 0 0 1 V2000 3.7601 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 162789 > 26745-80-2 > C1CS[Ni]2(N1)NCCS2 > f944ff48a23476d3 $$$$ 162790 ROtclserve11150011282D 0 0.00000 0.00000119759 17856-31-4 69 80 0 0 0 0 0 0 0 0 2 V2000 4.4568 0.2821 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2539 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.3849 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.3849 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.3849 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2472 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 0.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 -0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6990 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 -2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 3.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7713 -2.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 -3.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 1.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 2.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 3.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 2.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 1.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -2.6283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 -1.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -2.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 -2.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 -0.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6644 -2.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 -3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 -3.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 18 30 2 0 0 0 0 19 31 2 0 0 0 0 20 32 2 0 0 0 0 21 33 2 0 0 0 0 22 34 2 0 0 0 0 22 35 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 26 38 2 0 0 0 0 26 39 1 0 0 0 0 28 40 2 0 0 0 0 28 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 10 21 1 0 0 0 0 23 34 1 0 0 0 0 25 36 1 0 0 0 0 27 38 1 0 0 0 0 29 40 1 0 0 0 0 41 42 2 0 0 0 0 39 43 2 0 0 0 0 37 44 2 0 0 0 0 35 45 2 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 17 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 44 68 1 0 0 0 0 45 69 1 0 0 0 0 M CHG 4 2 1 3 1 4 1 5 1 M END > 162790 > 17856-31-4 > O1C2=CC=CC3=CC=C[N+](=C23)[Sn]1456(OC7=CC=CC8=CC=C[N+]4=C78)(OC9=CC=CC%10=CC=C[N+]5=C9%10)OC%11=CC=CC%12=CC=C[N+]6=C%11%12 > 18045772f8be2fd2 $$$$ 162791 ROtclserve11150011282D 0 0.00000 0.00000119760 15282-98-1 31 32 0 0 0 0 0 0 0 0 3 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 6 9 2 0 0 0 0 12 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 2 8 1 9 1 M RAD 1 5 2 M END > 162791 > 15282-98-1 > CC1=N[Co]2(N=C(C)CC(=[O+]2)C)[O+]=C(C)C1 > ceeaf9c340f210a9 $$$$ 162792 ROtclserve11150011282D 0 0.00000 0.00000119761 36466-12-3 51 55 0 0 0 0 0 0 0 0 3 V2000 7.5874 2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 2.4331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1037 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 1.8453 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 5.0692 3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 2.4331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4763 0.8078 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5224 0.3213 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0692 3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 -1.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -1.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -2.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -2.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 2.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 3.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 3.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 -0.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 0.7021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 3.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 4.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 4.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 3.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 -1.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -1.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 3.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 2.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 2.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 1.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.4326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4686 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 -3.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -0.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -0.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1265 -4.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -2.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -2.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -3.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 14 18 1 0 0 0 0 21 24 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M RAD 1 5 2 M END > 162792 > 36466-12-3 > CC1=[N+]2CC[N+]3=C(C)CC(=[O+][Co]23[O+]=C(C1)C4=CC=CC=C4)C5=CC=CC=C5 > 6b31da69b803f021 $$$$ 162793 ROtclserve11150011282D 0 0.00000 0.00000119762 999-99-9 79 88 0 0 0 0 0 0 0 0 2 V2000 4.5033 -2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -0.9251 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.7925 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 0.0254 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9972 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.1282 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2472 -0.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -0.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 0.2316 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4353 0.2316 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.1462 -0.9251 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.9029 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8227 -0.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7827 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7036 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5824 1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 3.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -2.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6964 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5022 1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -3.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9045 -2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -2.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -3.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -2.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 -1.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8972 -0.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 1.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -2.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -2.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 -1.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 -1.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -2.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1927 0.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 2.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -0.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6644 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 -3.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -2.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9396 -0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9980 1.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 -3.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9123 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 -3.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 25 36 2 0 0 0 0 25 37 1 0 0 0 0 27 38 2 0 0 0 0 27 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 32 42 2 0 0 0 0 32 43 1 0 0 0 0 34 44 2 0 0 0 0 42 45 1 0 0 0 0 43 46 2 0 0 0 0 45 47 2 0 0 0 0 6 12 2 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 22 31 1 0 0 0 0 26 36 1 0 0 0 0 28 38 1 0 0 0 0 39 40 2 0 0 0 0 37 41 2 0 0 0 0 35 44 1 0 0 0 0 46 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 47 79 1 0 0 0 0 M CHG 6 3 1 7 1 8 1 11 1 12 1 13 1 M END > 162793 > 999-99-9 > CC1=[O+][Sn]234(OC5=CC=CC6=CC=C[N+]2=C56)(OC7=CC=CC8=CC=C[N+]3=C78)([O+]=C(C)CC(=[O+]4)C9=CC=CC=C9)[O+]=C(C1)C%10=CC=CC=C%10 > f9f015df2801addc $$$$ 162794 ROtclserve11150011282D 0 0.00000 0.00000119763 10170-85-1 41 45 0 0 0 0 0 0 0 0 3 V2000 5.4346 0.4933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 0.2837 0.0000 Sn 0 4 0 0 0 0 0 0 0 0 0 0 4.6660 -0.6881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4681 0.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7710 1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4604 2.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 2.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 0.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 3.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 2.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 2.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 7 9 1 0 0 0 0 15 21 1 0 0 0 0 22 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162794 > 10170-85-1 > Cl[Sn]1(OC2=CC=CC3=CC=C[N+]1=C23)(C4=CC=CC=C4)C5=CC=CC=C5 > 68ee5cb3fe614a18 $$$$ 162795 ROtclserve11150011282D 0 0.00000 0.00000119764 10170-83-9 27 29 0 0 0 0 0 0 0 0 3 V2000 5.1247 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.0059 0.0000 Sn 0 4 0 0 0 0 0 0 0 0 0 0 4.5596 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 1.2155 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4681 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 1.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 2.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 2.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 7 9 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 1 5 1 M RAD 1 2 2 M END > 162795 > 10170-83-9 > C[Sn]1(C)(Cl)OC2=CC=CC3=CC=C[N+]1=C23 > 1bab82ee32699d7b $$$$ 162796 ROtclserve11150011282D 0 0.00000 0.000001093649 12 11 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > 162796 > 16002-19-0 > CC(C=O)C=O > 6dfd277f0950b86c $$$$ 162797 ROtclserve11150011282D 0 0.00000 0.00000119766 999-99-9 43 48 0 0 0 0 0 0 0 0 2 V2000 3.7609 -0.8049 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -0.0868 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -0.8758 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8850 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.0160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2472 -1.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 1.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -2.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 2.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 3.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 3.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6644 -2.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1772 1.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0382 2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1725 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 -3.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 15 20 1 0 0 0 0 17 23 1 0 0 0 0 24 26 2 0 0 0 0 21 27 2 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M CHG 2 4 1 5 1 M END > 162797 > 999-99-9 > CC1=C[N+]2=C3C(=CC=CC3=C1)O[Sn]24(Br)(Br)OC5=CC=CC6=CC(=C[N+]4=C56)C > 789c3ffc2005c811 $$$$ 162798 ROtclserve11150011282D 0 0.00000 0.00000119767 999-99-9 48 51 0 0 0 0 0 0 0 0 3 V2000 3.2310 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.9631 -0.5000 0.0000 Sn 0 4 0 0 0 0 0 0 0 0 0 0 4.0970 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5801 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2968 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9261 -0.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 -1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -1.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 -1.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 2 0 0 0 0 22 26 2 0 0 0 0 9 10 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 1 2 1 M RAD 1 3 2 M END > 162798 > 999-99-9 > C[S+]1CCC(=O)O[Sn]1(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 204173e62903931c $$$$ 162799 ROtclserve11150011282D 0 0.00000 0.00000119768 999-99-9 37 39 0 0 0 0 0 0 0 0 2 V2000 7.5874 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1037 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 0.8478 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 1.4356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4763 -0.1896 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5224 -0.6762 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0692 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 2.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 -1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 -0.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -2.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -3.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 2.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 1.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 1.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -2.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 14 16 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M END > 162799 > 999-99-9 > CC1=[O+][Be]23[O+]=C(C)CC(=[N+]2CC[N+]3=C(C)C1)C > f0792f68564dec9a $$$$ 162800 ROtclserve11150011282D 0 0.00000 0.00000119769 17099-72-8 43 48 0 0 0 0 0 0 0 0 2 V2000 3.7609 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -0.0868 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8850 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.0160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2472 -1.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -0.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -1.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -1.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -1.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -1.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 -0.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -2.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6644 -2.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 -3.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 15 20 1 0 0 0 0 17 22 1 0 0 0 0 23 24 2 0 0 0 0 21 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 2 4 1 5 1 M END > 162800 > 17099-72-8 > C[Sn]12(C)(OC3=CC=CC4=CC=C[N+]1=C34)OC5=CC=CC6=CC=C[N+]2=C56 > 68a28519d03a4c4a $$$$ 162801 ROtclserve11150011282D 0 0.00000 0.00000119770 14220-45-2 29 32 0 0 0 0 0 0 0 0 2 V2000 2.9021 -0.0017 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 3.8001 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -0.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 9 10 1 0 0 0 0 8 12 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M RAD 1 1 2 M END > 162801 > 14220-45-2 > O1C2=C(C=CC=C2)C=N[Co]13OC4=C(C=CC=C4)C=N3 > 68893d52266f7b8e $$$$ 162802 ROtclserve11150011282D 0 0.00000 0.00000119771 14688-83-6 55 60 0 0 0 0 0 0 0 0 3 V2000 2.8680 2.5325 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.0358 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8718 3.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 0.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2264 -0.0017 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 6.3323 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -0.5050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0943 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0982 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0101 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0222 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1221 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -2.5184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0380 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -3.5184 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6025 3.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 2.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 -0.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -2.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 0.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5113 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5615 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5113 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1221 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 8 9 1 0 0 0 0 16 20 1 0 0 0 0 19 22 1 0 0 0 0 27 32 2 0 0 0 0 31 33 2 0 0 0 0 30 34 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 12 42 1 0 0 0 0 17 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 13 1 35 1 37 -1 M RAD 1 11 2 M END > 162802 > 14688-83-6 > [O-][N+](=O)C1=CC=C(C=C1)[N+]2=CC3=CC=CC=C3O[Cu]24OC5=CC=CC=C5C=[N+]4C6=CC=C(C=C6)[N+]([O-])=O > a817bc55f41bfc01 $$$$ 162803 ROtclserve11150011282D 0 0.00000 0.00000119772 14741-29-8 68 73 0 0 0 0 0 0 0 0 3 V2000 5.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.0000 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 5.0000 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.7321 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 1.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3521 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 25 32 2 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 33 37 2 0 0 0 0 35 38 2 0 0 0 0 12 14 1 0 0 0 0 11 18 1 0 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 4 3 1 4 1 5 1 6 1 M RAD 1 2 2 M END > 162803 > 14741-29-8 > CC1=[N+](C2=CC=CC=C2)[V]3(=O)([O+]=C(C1)C4=CC=CC=C4)[O+]=C(CC(=[N+]3C5=CC=CC=C5)C)C6=CC=CC=C6 > 65565ea284af1d0c $$$$ 162804 ROtclserve11150011282D 0 0.00000 0.00000119773 14767-37-4 46 49 0 0 0 0 0 0 0 0 3 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 10 11 1 0 0 0 0 9 13 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 4 3 1 4 1 5 1 6 1 M RAD 1 2 2 M END > 162804 > 14767-37-4 > CC1=[O+][V]2(=O)([O+]=C(C)CC(=[O+]2)C3=CC=CC=C3)[O+]=C(C1)C4=CC=CC=C4 > 883cc2cd207ba46b $$$$ 162805 ROtclserve11150011282D 0 0.00000 0.000001093658 39 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 162805 > 2842-24-2 > C[CH](CN=C(C)C=C(C)O)N=C(C)C=C(C)O > 2e0a0299ee8ff28c $$$$ 162806 ROtclserve11150011282D 0 0.00000 0.00000119775 49859-10-1 60 65 0 0 0 0 0 0 0 0 3 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 2 0 0 0 0 25 33 2 0 0 0 0 27 34 2 0 0 0 0 29 35 2 0 0 0 0 31 36 2 0 0 0 0 10 11 1 0 0 0 0 9 13 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M CHG 4 3 1 4 1 5 1 6 1 M RAD 1 2 2 M END > 162806 > 49859-10-1 > O=[V]12([O+]=C(CC(=[O+]1)C3=CC=CC=C3)C4=CC=CC=C4)[O+]=C(CC(=[O+]2)C5=CC=CC=C5)C6=CC=CC=C6 > 32eb600199c77809 $$$$ 162807 ROtclserve11150011282D 0 0.00000 0.00000119776 14871-96-6 32 33 0 0 0 0 0 0 0 0 3 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 10 12 1 0 0 0 0 9 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M CHG 4 3 1 4 1 5 1 6 1 M RAD 1 2 2 M END > 162807 > 14871-96-6 > CC1=[O+][V]2(=O)([O+]=C(C)CC(=[O+]2)C(F)(F)F)[O+]=C(C1)C(F)(F)F > 833dd527521fcc4e $$$$ 162808 ROtclserve11150011282D 0 0.00000 0.00000119777 15170-64-6 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 6 9 2 0 0 0 0 12 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 2 8 1 9 1 M END > 162808 > 15170-64-6 > CC1=N[Ni]2(N=C(C)CC(=[O+]2)C)[O+]=C(C)C1 > 8929e01b9241f20f $$$$ 162809 ROtclserve11150011282D 0 0.00000 0.00000119778 14783-75-6 52 57 0 0 0 0 0 0 0 0 3 V2000 5.5021 -1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -0.0017 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 4.5961 0.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6341 -0.5050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3662 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 2.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -0.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 0.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 -2.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8141 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 3.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8333 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 2.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -2.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 12 13 1 0 0 0 0 11 16 1 0 0 0 0 28 29 2 0 0 0 0 23 30 1 0 0 0 0 27 31 2 0 0 0 0 26 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 2 3 1 4 1 M RAD 1 2 2 M END > 162809 > 14783-75-6 > O=[V]12(OC3=CC=CC=C3C=[N+]1C4=CC=CC=C4)OC5=CC=CC=C5C=[N+]2C6=CC=CC=C6 > 952a67f5c74ca64b $$$$ 162810 ROtclserve11150011282D 0 0.00000 0.00000119779 15661-29-7 67 72 0 0 0 0 0 0 0 0 2 V2000 4.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.7321 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.5001 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 1.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3521 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 27 33 2 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 35 37 2 0 0 0 0 7 10 2 0 0 0 0 16 22 1 0 0 0 0 18 26 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 36 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M CHG 4 3 1 8 1 9 1 10 1 M END > 162810 > 15661-29-7 > CC1=[N+](C2=CC=CC=C2)[Ni]3([O+]=C(C1)C4=CC=CC=C4)[O+]=C(CC(=[N+]3C5=CC=CC=C5)C)C6=CC=CC=C6 > 2d0d276e35c2347a $$$$ 162811 ROtclserve11150011282D 0 0.00000 0.00000119780 999-99-9 81 88 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6721 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -2.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -3.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -4.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6096 3.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 4.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -4.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5682 4.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 24 36 2 0 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 28 39 2 0 0 0 0 30 40 1 0 0 0 0 31 41 2 0 0 0 0 32 42 1 0 0 0 0 33 43 2 0 0 0 0 34 44 2 0 0 0 0 37 45 2 0 0 0 0 40 46 2 0 0 0 0 42 47 2 0 0 0 0 11 12 1 0 0 0 0 10 16 1 0 0 0 0 25 36 1 0 0 0 0 29 39 1 0 0 0 0 35 44 1 0 0 0 0 38 45 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 M CHG 4 2 1 3 1 4 1 5 1 M END > 162811 > 999-99-9 > C1C(=[O+][Ni]2([O+]=C(CC(=[N+]2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)[N+](=C1C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8 > 9d4e0d434be3bdee $$$$ 162812 ROtclserve11150011282D 0 0.00000 0.000001093663 42 43 0 0 0 0 0 0 0 0 1 V2000 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 162812 > CC(C)(CN=CC1=CC(=CC=C1)O)N=CC2=CC(=CC=C2)O > 0557311d6ac28fcb $$$$ 162813 ROtclserve11150011282D 0 0.00000 0.00000119782 22785-41-7 39 43 0 0 0 0 0 0 0 0 3 V2000 4.8587 0.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -0.3041 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 3.7462 0.2168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4304 -1.3163 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5463 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3116 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0967 -1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7506 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 1.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 1.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9924 0.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0439 -3.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6861 -0.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 3.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2087 -3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 8 10 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 2 3 1 4 1 M RAD 1 2 2 M END > 162813 > 22785-41-7 > CC1C[N+]2=CC3=CC=CC=C3O[V]24(=O)OC5=CC=CC=C5C=[N+]14 > 2c02c40f3dd8d0d8 $$$$ 162814 ROtclserve11150011282D 0 0.00000 0.00000119783 30783-51-8 42 46 0 0 0 0 0 0 0 0 3 V2000 4.7931 0.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -0.3041 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 3.6805 0.2168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3647 -1.3163 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0063 0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2459 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8033 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1157 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0311 -1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6850 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 1.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -0.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -1.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -1.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 0.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 0.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -0.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9268 0.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8676 1.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 -3.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6205 -0.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8676 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 3.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1430 -3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 7 9 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 2 3 1 4 1 M RAD 1 2 2 M END > 162814 > 30783-51-8 > CC1(C)C[N+]2=CC3=CC=CC=C3O[V]24(=O)OC5=CC=CC=C5C=[N+]14 > f55d1456c57b492f $$$$ 162815 ROtclserve11150011282D 0 0.00000 0.00000119784 16905-24-1 37 42 0 0 0 0 0 0 0 0 2 V2000 3.7609 -0.8049 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -0.0868 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -0.8758 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8850 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4515 0.0160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2472 -1.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -2.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6644 -2.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 -3.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 15 20 1 0 0 0 0 17 22 1 0 0 0 0 23 24 2 0 0 0 0 21 25 2 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 2 4 1 5 1 M END > 162815 > 16905-24-1 > Br[Sn]12(Br)(OC3=CC=CC4=CC=C[N+]1=C34)OC5=CC=CC6=CC=C[N+]2=C56 > 7faaa0b7c8a4a98c $$$$ 162816 ROtclserve11150011282D 0 0.00000 0.00000119785 18079-96-4 47 50 0 0 0 0 0 0 0 0 2 V2000 5.1221 -0.9397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 -0.9397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 2 0 0 0 0 11 12 1 0 0 0 0 10 14 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M END > 162816 > 18079-96-4 > CC1=[O+][Sn]2(Cl)(Cl)([O+]=C(C)CC(=[O+]2)C3=CC=CC=C3)[O+]=C(C1)C4=CC=CC=C4 > 894eb93acdacf8d7 $$$$ 162817 ROtclserve11150011282D 0 0.00000 0.00000119786 19568-50-4 57 64 0 0 0 0 0 0 0 0 2 V2000 4.5329 -0.0759 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 0.0270 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7421 0.8960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5442 -0.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 -1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 -1.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8181 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9277 -1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -2.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 -2.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5869 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1504 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 -2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8705 1.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 0.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -1.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -1.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 -0.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 1.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 2.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 1.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -2.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -2.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -3.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -2.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2049 -0.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 -2.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 3.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 -3.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -2.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -3.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 2 0 0 0 0 26 35 2 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 19 28 1 0 0 0 0 21 30 1 0 0 0 0 31 32 2 0 0 0 0 29 33 2 0 0 0 0 25 34 1 0 0 0 0 27 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 2 2 1 3 1 M END > 162817 > 19568-50-4 > O1C2=CC=CC3=CC=C[N+](=C23)[Sn]14(OC5=CC=CC6=CC=C[N+]4=C56)(C7=CC=CC=C7)C8=CC=CC=C8 > 6ba9a63151186419 $$$$ 162818 ROtclserve11150011282D 0 0.00000 0.000001093672 25 26 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 162818 > 312-41-4 > F[Sn](F)(C1=CC=CC=C1)C2=CC=CC=C2 > 8ef04cc8e6acd6b6 $$$$ 162819 ROtclserve11150011282D 0 0.00000 0.000001093683 25 26 0 0 0 0 0 0 0 0 1 V2000 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 162819 > 6381-06-2 > [SnH2](C1=CC=CC=C1)C2=CC=CC=C2 > a0e709263b81ccd9 $$$$ 162820 ROtclserve11150011282D 0 0.00000 0.00000119789 22878-87-1 81 88 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2990 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7990 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2010 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2010 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.7990 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.9641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 1.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 -1.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -3.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -1.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -4.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 -4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -3.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 22 34 2 0 0 0 0 24 35 2 0 0 0 0 26 36 1 0 0 0 0 27 37 2 0 0 0 0 28 38 1 0 0 0 0 29 39 2 0 0 0 0 30 40 1 0 0 0 0 31 41 2 0 0 0 0 32 42 1 0 0 0 0 33 43 2 0 0 0 0 36 44 2 0 0 0 0 38 45 2 0 0 0 0 40 46 2 0 0 0 0 42 47 2 0 0 0 0 11 16 1 0 0 0 0 10 18 1 0 0 0 0 23 34 1 0 0 0 0 25 35 1 0 0 0 0 37 44 1 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 M CHG 4 2 1 3 1 4 1 5 1 M END > 162820 > 22878-87-1 > C1C(=[O+][Sn]2([O+]=C1C3=CC=CC=C3)([O+]=C(CC(=[O+]2)C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8 > 1a55f53700b5a033 $$$$ 162821 ROtclserve11150011282D 0 0.00000 0.00000119790 999-99-9 61 66 0 0 0 0 0 0 0 0 2 V2000 5.1221 -0.9397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 -0.9397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 26 34 2 0 0 0 0 28 35 2 0 0 0 0 30 36 2 0 0 0 0 32 37 2 0 0 0 0 11 12 1 0 0 0 0 10 14 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M END > 162821 > 999-99-9 > Cl[Sn]12(Cl)([O+]=C(CC(=[O+]1)C3=CC=CC=C3)C4=CC=CC=C4)[O+]=C(CC(=[O+]2)C5=CC=CC=C5)C6=CC=CC=C6 > ce5a937769b5f2a3 $$$$ 162822 ROtclserve11150011282D 0 0.00000 0.00000119791 999-99-9 48 51 0 0 0 0 0 0 0 0 3 V2000 3.2310 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.9631 -0.5000 0.0000 Sn 0 4 0 0 0 0 0 0 0 0 0 0 4.0970 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5801 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2968 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9261 -0.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 -1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -1.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 -1.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 2 0 0 0 0 22 26 2 0 0 0 0 9 10 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 1 2 1 M RAD 1 3 2 M END > 162822 > 999-99-9 > C[S+]1CCC(=O)O[Sn]1(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 204173e62903931c $$$$ 162823 ROtclserve11150011282D 0 0.00000 0.00000119792 999-99-9 47 51 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.2000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -0.7446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6903 -0.7446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 -0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -2.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 1.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -0.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 1.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 -0.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 0.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 -1.3604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -1.3604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -1.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 -2.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -2.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 3.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -3.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 162823 > 999-99-9 > C1CN2CCN3CCN[Sn]23(N1)(C4=CC=CC=C4)C5=CC=CC=C5 > 357eb0aeb7b3b8ff $$$$ 162824 ROtclserve11150011282D 0 0.00000 0.00000119793 999-99-9 62 66 0 0 0 0 0 0 0 0 2 V2000 3.9304 2.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.0311 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5182 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 0.4433 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 1.0311 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0650 -1.0807 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1111 -0.5941 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.0030 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 -1.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -2.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6306 0.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6144 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9726 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 3.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 3.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 2.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 2.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 2.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 1.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 1.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -1.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 2.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 -0.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -0.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9576 0.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0847 1.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 1.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -0.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -0.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -2.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -2.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -1.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -2.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 -2.1915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 2.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 -0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -2.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -1.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5832 1.0719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -2.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 25 29 2 0 0 0 0 27 30 2 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 16 22 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 M CHG 4 3 1 7 1 8 1 9 1 M END > 162824 > 999-99-9 > CC1C[N+]2=C(C)CC(=[O+][Sn]23([O+]=C(C)CC(=[N+]13)C)(C4=CC=CC=C4)C5=CC=CC=C5)C > d8598cc7256e8725 $$$$ 162846 ROtclserve11150011282D 0 0.00000 0.000001093694 28 27 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 162846 > 81673-94-1 > C=CCNC(=O)C=CC(=O)NCC=C > a56084e856ee3d49 $$$$ 162847 ROtclserve11150011282D 0 0.00000 0.000001093701 35 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 2 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 162847 > 3005-32-1 > Br[Ge](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 2126cb212b7c49b6 $$$$ 162874 ROtclserve11150011282D 0 0.00000 0.000001093719 23 24 0 0 0 0 0 0 0 0 1 V2000 2.6723 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 162874 > 3314-35-0 > N=C1CCN(N1)C2=CC=CC=C2 > eabaa0e78b1aa957 $$$$ 162887 ROtclserve11150011282D 0 0.00000 0.000001093721 27 29 0 0 0 0 0 0 0 0 1 V2000 5.4805 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 2.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 162887 > 58658-41-6 > CN1C2=C(C=CC=C2)C(=O)C3=C1C=C(Cl)C=C3 > 02e11ffa95ad43a8 $$$$ 162892 ROtclserve11150011282D 0 0.00000 0.000001093722 22 23 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 162892 > 23141-61-9 > CC1=CC=C2N=CC=CC2=C1[N+]([O-])=O > d7457a7639282050 $$$$ 162893 ROtclserve11150011282D 0 0.00000 0.00000119799 999-99-9 80 86 0 0 0 0 0 0 0 0 1 V2000 11.4045 3.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5384 2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6724 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5384 3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9498 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8064 2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4666 0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6724 4.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6691 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0529 0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8964 2.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8064 3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5602 0.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7904 0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7324 -0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8884 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8807 0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9003 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2444 -0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -3.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 -4.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 -4.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7145 2.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9414 3.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0945 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0646 4.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5676 2.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0949 2.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2719 3.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0709 4.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2739 4.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2193 1.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0499 1.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2781 0.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6580 0.7848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8379 2.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5943 4.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 3.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 0.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1914 0.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7115 -0.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 3.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 -0.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 0.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 0.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 2.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 1.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 0.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6549 -1.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 -0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -1.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -2.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -1.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 0.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -3.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -4.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -0.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 1.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 -4.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 1.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 35 38 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 20 21 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > 162893 > 999-99-9 > CC(=CC=C(C1=CC=CC=C1)C2=CC=CC=C2)C3CCC4C5CCC6CC7CCC6(C)C5(O7)C(=O)CC34C > 01db4c05b80ac12a $$$$ 162907 ROtclserve11150011282D 0 0.00000 0.000001093724 49 52 0 0 0 0 0 0 0 0 1 V2000 10.2741 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4081 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9536 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5390 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4081 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5260 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4241 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3261 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3181 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8111 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5841 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 -0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -2.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -2.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5695 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9855 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4217 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8514 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 162907 > CC1=C2N(CCCCC=C)C3=C(C=CC=C3)C2=C(C)C4=CN=CC=C14 > 9b8899748271d3f2 $$$$ 162908 ROtclserve11150011282D 0 0.00000 0.000001093749 38 40 0 0 0 0 0 0 0 0 1 V2000 6.2594 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 3.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 2.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 1.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -3.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 1.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 1.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 2.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 162908 > CN(C)CCCN1C2=C(C=CC=C2)C3=CN=CC=C13 > 62fc8a1934817ea5 $$$$ 162909 ROtclserve11150011282D 0 0.00000 0.000001093774 26 29 0 0 0 0 0 0 0 0 1 V2000 5.1686 -3.5629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 4.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 3.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 1.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -3.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 162909 > 70038-76-5 > ClC1=CC2=C(NC3=NC4=CC=CC=C4N=C23)C=C1 > 14548dd524819ce6 $$$$ 162910 ROtclserve11150011282D 0 0.00000 0.000001093775 24 27 0 0 0 0 0 0 0 0 1 V2000 5.4635 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 2.6852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 162910 > N1C2=C(C=CC=C2)C3=C1N=C4N=CN=CC4=N3 > 835d566c429f3255 $$$$ 162911 ROtclserve11150011282D 0 0.00000 0.000001093776 25 28 0 0 0 0 0 0 0 0 1 V2000 3.3836 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 4 13 1 0 0 0 0 3 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 162911 > 22724-43-2 > N1C2=C(C=CC=C2)C3=NC4=C(C=CN=C4)N=C13 > 23247b1a50fac0ee $$$$ 162912 ROtclserve11150011282D 0 0.00000 0.000001093777 30 33 0 0 0 0 0 0 0 0 1 V2000 7.4070 -1.7118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 1.3753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6144 0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.1346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4745 1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.2040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -2.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 0.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 1.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 0.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 2.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 162912 > C1O[CH]1CN2C3=C(SC4=C2C=CN=C4)C=CC=C3 > a72154145a943884 $$$$ 162913 ROtclserve11150011282D 0 0.00000 0.000001093792 24 25 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 2 1 16 -1 M END > 162913 > [O-][N+](=O)C1=C(NC2=CC=NC=C2)C=CN=C1 > b119a06eee79bdad $$$$ 162914 ROtclserve11150011282D 0 0.00000 0.000001093798 24 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 162914 > NC1=C(NC2=CC=NC=C2)C=CN=C1 > e878ad413888a4f7 $$$$ 162915 ROtclserve11150011282D 0 0.00000 0.000001093801 22 24 0 0 0 0 0 0 0 0 1 V2000 5.6103 2.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 1.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 162915 > C1=NC=CC(=C1)N2N=NC3=C2C=CN=C3 > ee7c057e20322a66 $$$$ 162916 ROtclserve11150011282D 0 0.00000 0.00000119809 20611-44-3 88 94 0 0 0 0 0 0 0 0 2 V2000 4.7406 -1.5074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -0.6984 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 -1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -1.2862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -0.1106 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 5.9162 0.1106 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.8746 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.6984 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 -0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 1.5074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 1.2862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7114 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3009 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0501 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -1.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -2.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -2.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -0.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -3.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -3.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -1.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 0.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7185 -0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -4.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -4.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 -2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 1.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 0.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 0.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 3.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4534 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 0.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2695 0.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8976 0.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5975 3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 3.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 0.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 5.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1916 1.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0806 2.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 38 43 1 0 0 0 0 40 44 2 0 0 0 0 8 15 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 28 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 M RAD 2 7 2 8 2 M END > 162916 > 20611-44-3 > Cl[Pt]1([Cl][Pt](Cl)([Cl]1)P(C2CCCCC2)(C3=CC=CC=C3)C4=CC=CC=C4)P(C5CCCCC5)(C6=CC=CC=C6)C7=CC=CC=C7 > 34c0cbc7764fab4d $$$$ 162917 ROtclserve11150011282D 0 0.00000 0.00000119810 15349-80-1 76 82 0 0 0 0 0 0 0 0 2 V2000 4.7406 -1.5074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -0.6984 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 -1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -1.2862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -0.1106 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 5.9162 0.1106 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.8746 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.6984 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 -0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 1.5074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 1.2862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7114 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3009 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0501 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -1.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 -2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -2.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -0.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 -4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -1.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 0.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7185 -0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -5.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 -2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 0.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 0.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 0.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 5.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2797 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 38 43 2 0 0 0 0 40 44 2 0 0 0 0 8 15 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 1 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 M RAD 2 7 2 8 2 M END > 162917 > 15349-80-1 > Cl[Pt]1([Cl][Pt](Cl)([Cl]1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)P(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7 > 501419be9c77e51b $$$$ 162918 ROtclserve11150011282D 0 0.00000 0.00000119811 20611-43-2 100106 0 0 0 0 0 0 0 0 2 V2000 4.7406 -1.5074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -0.6984 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 -1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -1.2862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -0.1106 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 5.9162 0.1106 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.8746 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.6984 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 -0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 1.5074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 1.2862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7114 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3009 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0501 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -1.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -2.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -0.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -2.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -0.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -3.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -3.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -1.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -1.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 0.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 0.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7185 -0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -4.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -4.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 0.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 -2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 2.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 1.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 0.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 3.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 3.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 3.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 3.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 0.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 0.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 4.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 4.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2797 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 2.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 1.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 38 43 2 0 0 0 0 40 44 1 0 0 0 0 8 15 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 M RAD 2 7 2 8 2 M END > 162918 > 20611-43-2 > Cl[Pt]1([Cl][Pt](Cl)([Cl]1)P(C2CCCCC2)(C3CCCCC3)C4=CC=CC=C4)P(C5CCCCC5)(C6CCCCC6)C7=CC=CC=C7 > c2a00326ee1e2aa8 $$$$ 162919 ROtclserve11150011282D 0 0.00000 0.00000119812 15670-38-9 88 88 0 0 0 0 0 0 0 0 2 V2000 7.7337 0.7071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7214 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0266 -0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 9.0797 1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1863 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7337 -0.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 -0.7071 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 6.3195 0.7071 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 10.0674 1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 3.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6403 -1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 10.4258 2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4922 3.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6389 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -0.7071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 0.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 -0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 -3.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -3.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1812 0.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7105 0.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3300 0.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1907 2.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4711 1.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 2.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 1.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7792 -0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1107 0.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0566 1.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6760 1.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8556 3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 3.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0474 -1.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7158 -1.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0046 2.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6480 3.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8470 3.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8824 4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 4.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 3.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 -1.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2581 -1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6714 -0.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -0.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -0.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 -2.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 0.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -2.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 -1.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -0.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -1.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -1.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 -3.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 1.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 1.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -2.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -3.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 -3.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -4.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5368 -3.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 1.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 0.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 11 15 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 M RAD 2 10 2 11 2 M END > 162919 > 15670-38-9 > CCCCP(CCCC)(CCCC)[Pt]1(Cl)[Cl][Pt](Cl)([Cl]1)P(CCCC)(CCCC)CCCC > 16f6d5d5fee3e2e3 $$$$ 162920 ROtclserve11150011282D 0 0.00000 0.00000119813 32880-62-9 20 21 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.4510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M RAD 1 2 2 M END > 162920 > 32880-62-9 > Cl[Pt]1(Cl)(NC2=CC=CC=C2)C=C1 > 5590b4aeb405dfc1 $$$$ 162921 ROtclserve11150011282D 0 0.00000 0.00000119814 999-99-9 27 28 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.4510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3170 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 0.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M RAD 2 2 2 6 2 M END > 162921 > 999-99-9 > C[C]1(=C[Pt]1(Cl)(Cl)NC2=CC=CC=C2)C > a101fb9560690033 $$$$ 162922 ROtclserve11150011282D 0 0.00000 0.00000119815 999-99-9 29 30 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.2010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 8 9 2 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M RAD 1 3 2 M END > 162922 > 999-99-9 > CC(CC1=CC=CC=C1)N[Pt]2(Cl)(Cl)C=C2 > 2cb8c557c6fbdb5b $$$$ 162923 ROtclserve11150011282D 0 0.00000 0.00000119816 15604-36-1 73 78 0 0 0 0 0 0 0 0 1 V2000 4.9109 0.0082 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.2161 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.2510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.7825 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 1.1433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6163 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3731 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4453 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8579 -1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -2.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -1.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 2.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -1.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7273 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 -2.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8113 1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 -1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8895 -1.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3107 2.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 20 31 2 0 0 0 0 22 32 2 0 0 0 0 24 33 1 0 0 0 0 25 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 33 39 2 0 0 0 0 35 40 2 0 0 0 0 37 41 2 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 1 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 162923 > 15604-36-1 > Cl[Pt](Cl)(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > c4d2281edabab7a1 $$$$ 162924 ROtclserve11150011282D 0 0.00000 0.00000119817 15390-92-8 85 84 0 0 0 0 0 0 0 0 1 V2000 5.1646 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 -0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 -0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4257 2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 M END > 162924 > 15390-92-8 > CCCCP(CCCC)(CCCC)[Pt](Cl)(Cl)P(CCCC)(CCCC)CCCC > 9425804fc2b2d88a $$$$ 162925 ROtclserve11150011282D 0 0.00000 0.00000119818 15391-01-2 85 84 0 0 0 0 0 0 0 0 1 V2000 5.1646 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 -0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 -0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4257 2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 M END > 162925 > 15391-01-2 > CCCCP(CCCC)(CCCC)[Pt](Cl)(Cl)P(CCCC)(CCCC)CCCC > 9425804fc2b2d88a $$$$ 162926 ROtclserve11150011282D 0 0.00000 0.00000119819 999-99-9 89 88 0 0 0 0 0 0 0 0 1 V2000 6.0306 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 -2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -1.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 -0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 -0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4257 2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 3 0 0 0 0 13 21 3 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 M END > 162926 > 999-99-9 > CCCCP(CCCC)(CCCC)[Pt](SC#N)(SC#N)P(CCCC)(CCCC)CCCC > 662b39bf4e9fdb5f $$$$ 162927 ROtclserve11150011282D 0 0.00000 0.00000119820 41699-79-0 91 90 0 0 0 0 0 0 0 0 2 V2000 6.0306 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7057 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 1.8660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5307 -1.8660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4790 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 -2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 2.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3968 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -2.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4735 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4102 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3056 3.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 -3.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 -0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 1.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 -0.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -1.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3294 2.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 1.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 -0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -2.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -1.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 2.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4257 2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9222 3.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 4.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 3.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -3.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -4.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -3.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 M CHG 4 12 1 13 1 21 -1 23 -1 M END > 162927 > 41699-79-0 > CCCCP(CCCC)(CCCC)[Pt](O[N+]([O-])=O)(O[N+]([O-])=O)P(CCCC)(CCCC)CCCC > d23d4635de70c537 $$$$ 162928 ROtclserve11150011282D 0 0.00000 0.00000119821 15390-93-9 85 84 0 0 0 0 0 0 0 0 1 V2000 5.1646 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 0.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 -0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 -0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4257 2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 M END > 162928 > 15390-93-9 > CCCCP(CCCC)(CCCC)[Pt](Br)(Br)P(CCCC)(CCCC)CCCC > 8eb30a9992703584 $$$$ 162929 ROtclserve11150011282D 0 0.00000 0.00000119822 15390-94-0 85 84 0 0 0 0 0 0 0 0 1 V2000 5.1646 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.8660 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 0.8660 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 -0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 -1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 1.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 1.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 2.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 -0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4257 2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 3.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -2.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 M END > 162929 > 15390-94-0 > CCCCP(CCCC)(CCCC)[Pt](I)(I)P(CCCC)(CCCC)CCCC > 90d6669d0c5f27ba $$$$ 162930 ROtclserve11150011282D 0 0.00000 0.00000119823 999-99-9 85 90 0 0 0 0 0 0 0 0 1 V2000 4.9109 0.0082 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.2161 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.2510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.7825 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 1.1433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6163 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3731 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4453 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8579 -1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -2.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -0.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 -0.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9890 -0.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -1.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1602 -0.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 -3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9890 -3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -2.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 2.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0469 0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2518 0.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 -1.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7273 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -3.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0469 -0.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6975 0.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8412 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8113 1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 -1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 -2.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9921 -1.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3107 2.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 2 0 0 0 0 22 32 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 33 39 1 0 0 0 0 35 40 2 0 0 0 0 37 41 2 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 6 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > 162930 > 999-99-9 > Cl[Pt](Cl)(P(C1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4CCCCC4)(C5=CC=CC=C5)C6=CC=CC=C6 > 4772c1d1da819b37 $$$$ 162931 ROtclserve11150011282D 0 0.00000 0.00000119824 15393-14-3 45 46 0 0 0 0 0 0 0 0 1 V2000 3.5388 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.8090 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 0.8090 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 0.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 0.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -0.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -1.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -0.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 0.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 1.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 1.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -4.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 4.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 162931 > 15393-14-3 > CP(C)(C1=CC=CC=C1)[Pt](Cl)(Cl)P(C)(C)C2=CC=CC=C2 > c041b2676c8acbd3 $$$$ 162932 ROtclserve11150011282D 0 0.00000 0.00000119825 19618-78-1 40 42 0 0 0 0 0 0 0 0 2 V2000 4.8366 0.0826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -0.4620 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -1.4131 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 0.3766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 -1.5513 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2293 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9117 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 -0.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -1.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 -1.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 1.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -2.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 -2.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1533 2.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -3.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 3.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 3 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 1 15 1 M END > 162932 > 19618-78-1 > Cl[Pt](Cl)(C#[O+])P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > c90afbc85ff65da5 $$$$ 162933 ROtclserve11150011282D 0 0.00000 0.00000119826 19618-86-1 26 26 0 0 0 0 0 0 0 0 2 V2000 2.9511 0.2865 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 1.0955 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 1.6833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 0.5077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 2.7135 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0850 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 1.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 1.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 0.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -0.2141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 0.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -0.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -0.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -2.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -2.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 3 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 1 11 1 M END > 162933 > 19618-86-1 > CP(C)(C1=CC=CC=C1)[Pt](Cl)(Cl)C#[O+] > d4c491d852fce418 $$$$ 162934 ROtclserve11150011282D 0 0.00000 0.00000119827 19618-85-0 52 54 0 0 0 0 0 0 0 0 2 V2000 4.8366 0.0826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -0.4620 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -1.4131 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 0.3766 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 -1.5513 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2293 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9117 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 -0.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 -0.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 0.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -0.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -1.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 -1.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 -0.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -2.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -2.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 -2.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 -2.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 2.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 3.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -3.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -3.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 3.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 3.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 3 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 M CHG 1 15 1 M END > 162934 > 19618-85-0 > I[Pt](I)(C#[O+])P(C1CCCCC1)(C2CCCCC2)C3=CC=CC=C3 > 42d885bff0f920c9 $$$$ 162935 ROtclserve11150011282D 0 0.00000 0.00000119828 38095-87-3 42 45 0 0 0 0 0 0 0 0 2 V2000 4.9927 0.5001 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 1.4614 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.3347 -0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 2.4396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 1.8360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 2.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4609 1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5893 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 2.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -0.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -0.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -0.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 1.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -0.8604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -2.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -2.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 2.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 2.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8499 -0.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 0.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6105 0.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 8 9 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 1 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M RAD 1 2 2 M END > 162935 > 38095-87-3 > Cl[Pt]1(Cl)(C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 319033e175641155 $$$$ 162936 ROtclserve11150011282D 0 0.00000 0.000001093802 45 48 0 0 0 0 0 0 0 0 2 V2000 4.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 4 27 1 0 0 0 0 16 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M CHG 2 4 1 16 1 M END > 162936 > Cl[Pt](Cl)([N+]1=CC=C(C=C1)C2=CC=CC=C2)[N+]3=CC=C(C=C3)C4=CC=CC=C4 > c56053401e5702d1 $$$$ 162937 ROtclserve11150011282D 0 0.00000 0.00000119830 12266-71-6 22 23 0 0 0 0 0 0 0 0 3 V2000 2.8660 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2321 0.9510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162937 > 12266-71-6 > CC1=CC=[N+](O[Pt]2(Cl)(Cl)C=C2)C=C1 > a58bb71d10124f04 $$$$ 162938 ROtclserve11150011282D 0 0.00000 0.00000119831 999-99-9 33 35 0 0 0 0 0 0 0 0 3 V2000 3.7321 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 2.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0981 2.7010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 4.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 19 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162938 > 999-99-9 > Cl[Pt]1(Cl)(O[N+]2=CC=C(OCC3=CC=CC=C3)C=C2)C=C1 > 3a212e9343bcc648 $$$$ 162939 ROtclserve11150011282D 0 0.00000 0.00000119832 999-99-9 32 34 0 0 0 0 0 0 0 0 3 V2000 5.8641 0.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.0981 0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162939 > 999-99-9 > COC1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC=CC=C3 > 5db65c2728650f88 $$$$ 162940 ROtclserve11150011282D 0 0.00000 0.00000119833 999-99-9 34 36 0 0 0 0 0 0 0 0 3 V2000 5.8641 -0.5758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.0981 0.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.4330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9641 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -4.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -4.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -3.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 3 6 1 17 1 21 -1 M RAD 1 2 2 M END > 162940 > 999-99-9 > COC1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC(=CC=C3)[N+]([O-])=O > 702719812bf999c2 $$$$ 162941 ROtclserve11150011282D 0 0.00000 0.00000119834 12152-81-7 25 26 0 0 0 0 0 0 0 0 3 V2000 2.8660 2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2321 1.7010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162941 > 12152-81-7 > COC(=O)C1=CC=[N+](O[Pt]2(Cl)(Cl)C=C2)C=C1 > 65b6d73ba1948ed3 $$$$ 162942 ROtclserve11150011282D 0 0.00000 0.00000119835 999-99-9 37 39 0 0 0 0 0 0 0 0 3 V2000 5.9641 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.5670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.9641 0.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5048 0.3466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -0.6715 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8301 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 5.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 6.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 5.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 20 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 3 3 1 19 1 24 -1 M RAD 1 2 2 M END > 162942 > 999-99-9 > COC(=O)C1=CC=[N+](O[Pt]2(Cl)(Cl)C=C2C3=CC(=CC=C3)[N+]([O-])=O)C=C1 > d69d7a5f8d575d40 $$$$ 162943 ROtclserve11150011282D 0 0.00000 0.00000119836 999-99-9 38 40 0 0 0 0 0 0 0 0 3 V2000 7.5962 0.6742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 7.8301 1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162943 > 999-99-9 > COC(=O)C1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC(=CC=C3)OC > 20b4be8a0835c66c $$$$ 162944 ROtclserve11150011282D 0 0.00000 0.00000119837 999-99-9 30 31 0 0 0 0 0 0 0 0 3 V2000 4.1321 1.4242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.3660 2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162944 > 999-99-9 > COC(=O)C1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C(=C2C)C > ff38f7f0b9fb4ecc $$$$ 162945 ROtclserve11150011282D 0 0.00000 0.00000119838 57828-84-9 24 25 0 0 0 0 0 0 0 0 3 V2000 4.4981 0.4242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.7321 1.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 4 5 2 0 0 0 0 10 12 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162945 > 57828-84-9 > CC1=CC(=C[N+](=C1)[Pt]2(Cl)(Cl)C=C2)C > 211508959e4e464a $$$$ 162946 ROtclserve11150011282D 0 0.00000 0.00000119839 16841-99-9 73 78 0 0 0 0 0 0 0 0 1 V2000 4.9109 0.0082 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.2161 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.2510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.7825 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 0.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6163 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3731 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4453 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8579 -1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -2.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -1.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 2.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -1.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7273 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 -2.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8113 1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 -1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8895 -1.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3107 2.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 20 31 2 0 0 0 0 22 32 2 0 0 0 0 24 33 1 0 0 0 0 25 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 33 39 2 0 0 0 0 35 40 2 0 0 0 0 37 41 2 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 1 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 162946 > 16841-99-9 > Cl[PtH](P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > ccca141a70b4b3d8 $$$$ 162947 ROtclserve11150011282D 0 0.00000 0.00000119840 999-99-9 36 38 0 0 0 0 0 0 0 0 3 V2000 4.3511 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.6082 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 3.7634 2.3308 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8104 1.1082 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 0.5037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 3.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -4.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -4.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 0.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 3.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 2.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 4.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -1.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -1.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -3.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -3.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 5.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 5.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 4.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -4.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -5.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -5.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 19 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162947 > 999-99-9 > COC1=CC=C(C=C1)C2=C[Pt]2(Cl)(Cl)O[N+]3=CC=C(C)C=C3 > 42ea945f336fd5c0 $$$$ 162948 ROtclserve11150011282D 0 0.00000 0.00000119841 999-99-9 37 39 0 0 0 0 0 0 0 0 3 V2000 6.7301 0.6742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.9641 1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162948 > 999-99-9 > COC(=O)C1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC=C(C)C=C3 > 7dccd4344a4072d4 $$$$ 162949 ROtclserve11150011282D 0 0.00000 0.00000119842 999-99-9 32 34 0 0 0 0 0 0 0 0 3 V2000 5.8641 -0.3258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.0981 0.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162949 > 999-99-9 > COC1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC(=CC=C3)Cl > 49f65222445407f6 $$$$ 162950 ROtclserve11150011282D 0 0.00000 0.00000119843 999-99-9 32 34 0 0 0 0 0 0 0 0 3 V2000 5.0981 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.0981 1.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6388 0.5966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 -0.4215 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162950 > 999-99-9 > CC1=CC=CC(=C1)C2=C[Pt]2(Cl)(Cl)O[N+]3=CC=C(Cl)C=C3 > bc0a6cb7e80a7865 $$$$ 162951 ROtclserve11150011282D 0 0.00000 0.00000119844 999-99-9 31 33 0 0 0 0 0 0 0 0 3 V2000 5.9641 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1830 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.9641 1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5048 1.0966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 0.0785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5611 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 20 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 3 3 1 19 1 22 -1 M RAD 1 2 2 M END > 162951 > 999-99-9 > [O-][N+](=O)C1=CC=CC(=C1)C2=C[Pt]2(Cl)(Cl)O[N+]3=CC=C(Cl)C=C3 > 431d85a44bdef293 $$$$ 162952 ROtclserve11150011282D 0 0.00000 0.00000119845 999-99-9 43 44 0 0 0 0 0 0 0 0 3 V2000 2.8660 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2321 0.9510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7287 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7976 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6636 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4607 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3267 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5297 2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3957 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1928 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 6 7 2 0 0 0 0 12 14 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162952 > 999-99-9 > CCCCCCCCC1=C[Pt]1(Cl)(Cl)O[N+]2=CC=C(Cl)C=C2 > 74c2ebc756e1c313 $$$$ 162953 ROtclserve11150011282D 0 0.00000 0.00000119846 999-99-9 31 33 0 0 0 0 0 0 0 0 3 V2000 5.9641 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6830 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5048 1.5966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 0.5785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5611 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 19 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 3 3 1 18 1 21 -1 M RAD 1 2 2 M END > 162953 > 999-99-9 > [O-][N+](=O)C1=CC=CC(=C1)C2=C[Pt]2(Cl)(Cl)O[N+]3=CC=CC=C3 > 8776fc542f3974f3 $$$$ 162954 ROtclserve11150011282D 0 0.00000 0.00000119847 999-99-9 32 34 0 0 0 0 0 0 0 0 3 V2000 5.0981 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.1830 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.0981 1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6388 1.0966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 0.0785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162954 > 999-99-9 > CC1=CC=CC(=C1)C2=C[Pt]2(Cl)(Cl)O[N+]3=CC=CC=C3 > 7bb542eba30c59fc $$$$ 162955 ROtclserve11150011282D 0 0.00000 0.00000119848 999-99-9 31 33 0 0 0 0 0 0 0 0 3 V2000 4.1701 1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.9605 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 3.5823 2.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6294 1.4605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.8559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -3.9056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3973 -4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -4.4056 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2264 1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -2.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -2.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 18 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 3 3 1 19 1 21 -1 M RAD 1 2 2 M END > 162955 > 999-99-9 > [O-][N+](=O)C1=CC=C(C=C1)C2=C[Pt]2(Cl)(Cl)O[N+]3=CC=CC=C3 > 15f0780c2aa6bc27 $$$$ 162956 ROtclserve11150011282D 0 0.00000 0.00000119849 999-99-9 29 31 0 0 0 0 0 0 0 0 3 V2000 5.0981 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.1830 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.0981 1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6388 1.0966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 0.0785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162956 > 999-99-9 > ClC1=CC=CC(=C1)C2=C[Pt]2(Cl)(Cl)O[N+]3=CC=CC=C3 > 5e4e60094d6c8908 $$$$ 162957 ROtclserve11150011282D 0 0.00000 0.00000119850 999-99-9 38 40 0 0 0 0 0 0 0 0 3 V2000 6.7301 0.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.9641 0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 -4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -5.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162957 > 999-99-9 > COC(=O)C1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC=C(OC)C=C3 > 76f8610cc37c3131 $$$$ 162958 ROtclserve11150011282D 0 0.00000 0.00000119851 999-99-9 34 36 0 0 0 0 0 0 0 0 3 V2000 6.7301 0.6742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.9641 1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162958 > 999-99-9 > COC(=O)C1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC=C(Cl)C=C3 > 9aab5c5c63474969 $$$$ 162959 ROtclserve11150011282D 0 0.00000 0.00000119852 59350-02-6 31 33 0 0 0 0 0 0 0 0 3 V2000 6.7301 -0.0758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.5670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.9641 0.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162959 > 59350-02-6 > CC1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC=C(Cl)C=C3 > 5340b367f20b0c9d $$$$ 162960 ROtclserve11150011282D 0 0.00000 0.00000119853 999-99-9 35 37 0 0 0 0 0 0 0 0 3 V2000 5.0981 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.0981 1.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6388 0.5966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 -0.4215 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 6 7 2 0 0 0 0 12 15 1 0 0 0 0 17 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162960 > 999-99-9 > CC1=CC=[N+](O[Pt]2(Cl)(Cl)C=C2C3=CC(=CC=C3)C)C=C1 > 5ebfb276ac5d7138 $$$$ 162961 ROtclserve11150011282D 0 0.00000 0.00000119854 999-99-9 33 35 0 0 0 0 0 0 0 0 3 V2000 6.7301 0.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.9641 0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8301 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0010 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M CHG 3 6 1 19 1 21 -1 M RAD 1 2 2 M END > 162961 > 999-99-9 > CC1=CC=CC(=C1)C2=C[Pt]2(Cl)(Cl)[N+]3=CC=C(C=C3)[N+]([O-])=O > 558cb283ecf7d7c5 $$$$ 162962 ROtclserve11150011282D 0 0.00000 0.00000119855 54335-42-1 26 28 0 0 0 0 0 0 0 0 2 V2000 3.3660 -1.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7071 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.6589 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.0731 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.7071 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 11 12 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M RAD 4 2 2 3 2 4 2 7 2 M END > 162962 > 54335-42-1 > CC1=C(C)[Pt]12(Cl)[Cl][Pt]3(Cl)([Cl]2)C(=C3C)C > b2b6d2ae1c5f67d2 $$$$ 162963 ROtclserve11150011282D 0 0.00000 0.00000119856 12073-36-8 14 16 0 0 0 0 0 0 0 0 2 V2000 2.7071 -1.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.7071 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.4142 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.2071 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.7071 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.7071 1.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M RAD 4 2 2 3 2 4 2 7 2 M END > 162963 > 12073-36-8 > Cl[Pt]12([Cl][Pt]3(Cl)([Cl]1)C=C3)C=C2 > 8aa3be6821524542 $$$$ 162964 ROtclserve11150011282D 0 0.00000 0.00000119857 12012-50-9 8 8 0 0 0 0 0 0 0 0 2 V2000 3.8660 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 3.6750 0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M RAD 1 2 2 M END > 162964 > 12012-50-9 > Cl[Pt]1(Cl)(Cl)C=C1 > 3d4d6c378db85d61 $$$$ 162965 ROtclserve11150011282D 0 0.00000 0.00000119858 12144-53-5 14 14 0 0 0 0 0 0 0 0 2 V2000 4.3660 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.0000 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.1750 0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M RAD 1 2 2 M END > 162965 > 12144-53-5 > CC1=C(C)[Pt]1(Cl)(Cl)Cl > a0369687535527a4 $$$$ 162966 ROtclserve11150011282D 0 0.00000 0.00000119859 999-99-9 32 32 0 0 0 0 0 0 0 0 2 V2000 7.5000 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 1.6882 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 8.0000 2.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 1.6882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 2.2759 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 1.1004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 2.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -0.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -2.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 6 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M RAD 1 5 2 M END > 162966 > 999-99-9 > CCCCCCCCC1=C[Pt]1(Cl)(Cl)Cl > b58eb865e98da0bb $$$$ 162967 ROtclserve11150011282D 0 0.00000 0.00000119860 12073-35-7 14 14 0 0 0 0 0 0 0 0 2 V2000 4.3660 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.0000 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.1750 0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M RAD 1 2 2 M END > 162967 > 12073-35-7 > CC1=C(C)[Pt]1(Cl)(Cl)Cl > a0369687535527a4 $$$$ 162968 ROtclserve11150011282D 0 0.00000 0.00000119861 60745-95-1 29 31 0 0 0 0 0 0 0 0 3 V2000 5.8641 0.4242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.0981 1.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 3 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162968 > 60745-95-1 > Cl[Pt]1(Cl)(C=C1C2=CC=CC=C2)[N+]3=CC=C(C=C3)C#N > 12f84c273ab811ff $$$$ 162969 ROtclserve11150011282D 0 0.00000 0.00000119862 35770-16-2 28 30 0 0 0 0 0 0 0 0 3 V2000 3.3660 -0.7071 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.6589 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.3660 0.7071 0.0000 Pt 0 3 0 0 0 0 0 0 0 0 0 0 4.0731 0.0000 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.3660 1.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5731 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.7071 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5731 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -2.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -2.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 -0.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 3 4 1 0 0 0 0 6 7 2 0 0 0 0 11 12 2 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 2 3 1 10 -1 M RAD 6 1 2 2 2 4 2 7 2 10 2 12 2 M END > 162969 > 35770-16-2 > C[C]1(=C[Pt]12([Cl-])[Cl][Pt+]3(Cl)([Cl]2)C=[C]3(C)C)C > 46a37d5f71220839 $$$$ 162970 ROtclserve11150011282D 0 0.00000 0.00000119863 999-99-9 25 26 0 0 0 0 0 0 0 0 3 V2000 4.1321 1.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.3660 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162970 > 999-99-9 > CC1=C(C)[Pt]1(Cl)(Cl)[N+]2=CC=C(C=C2)C#N > c38651b91bdd4cdc $$$$ 162971 ROtclserve11150011282D 0 0.00000 0.00000119864 999-99-9 35 36 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.7010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 8 9 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M RAD 1 3 2 M END > 162971 > 999-99-9 > CC(CC1=CC=CC=C1)N[Pt]2(Cl)(Cl)C(=C2C)C > 4730299eef148684 $$$$ 162972 ROtclserve11150011282D 0 0.00000 0.00000119865 33151-88-1 27 28 0 0 0 0 0 0 0 0 3 V2000 4.1321 0.6742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.3660 1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162972 > 33151-88-1 > CC1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C(=C2C)C > e39b884707313adb $$$$ 162973 ROtclserve11150011282D 0 0.00000 0.00000119866 33151-94-9 25 26 0 0 0 0 0 0 0 0 3 V2000 4.1321 1.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.3660 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162973 > 33151-94-9 > CC1=C(C)[Pt]1(Cl)(Cl)[N+]2=CC=C(C=C2)C#N > c38651b91bdd4cdc $$$$ 162974 ROtclserve11150011282D 0 0.00000 0.00000119867 62993-36-6 22 23 0 0 0 0 0 0 0 0 3 V2000 4.1321 1.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.3660 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 4 5 2 0 0 0 0 11 12 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162974 > 62993-36-6 > CC1=C[Pt]1(Cl)(Cl)[N+]2=CC=C(C=C2)C#N > c02a76e749341576 $$$$ 162975 ROtclserve11150011282D 0 0.00000 0.000001093805 17 17 0 0 0 0 0 0 0 0 2 V2000 4.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 3 0 0 0 0 2 13 1 0 0 0 0 1 13 1 0 0 0 0 3 13 1 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 2 5 1 12 1 M END > 162975 > 38626-19-6 > Cl[Pt](Cl)(C#[O+])[N+]1=CC=C(C=C1)C#N > cfa7645700ac5f47 $$$$ 162976 ROtclserve11150011282D 0 0.00000 0.00000119869 28850-19-3 76 81 0 0 0 0 0 0 0 0 1 V2000 4.9109 0.0082 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.2161 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.2510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 1.1433 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6163 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3731 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4453 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8579 -1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -2.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -0.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -0.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -0.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -1.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 2.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -1.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7273 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 -2.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8113 1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 -1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8895 -1.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3107 2.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 20 31 2 0 0 0 0 22 32 2 0 0 0 0 24 33 1 0 0 0 0 25 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 33 39 2 0 0 0 0 35 40 2 0 0 0 0 37 41 2 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 1 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 M END > 162976 > 28850-19-3 > C[Pt](I)(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > 4f081a82ae3108d1 $$$$ 162977 ROtclserve11150011282D 0 0.00000 0.00000119870 34664-09-0 13 13 0 0 0 0 0 0 0 0 3 V2000 3.8660 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M CHG 1 1 1 M RAD 1 3 2 M END > 162977 > 34664-09-0 > CC#[N+][Pt]1(Cl)(Cl)C=C1 > 1a9a3dc75245c8e8 $$$$ 162978 ROtclserve11150011282D 0 0.00000 0.00000119871 999-99-9 20 20 0 0 0 0 0 0 0 0 3 V2000 4.8660 0.3891 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8660 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.3891 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.8660 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 0.9769 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -0.1987 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1109 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 3.0000 0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 0.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M CHG 1 1 1 M RAD 2 3 2 7 2 M END > 162978 > 999-99-9 > CC#[N+][Pt]1(Cl)(Cl)C=[C]1(C)C > 577f90423bb8b57d $$$$ 162979 ROtclserve11150011282D 0 0.00000 0.00000119872 999-99-9 16 16 0 0 0 0 0 0 0 0 3 V2000 3.8660 0.1391 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8660 0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1391 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.8660 0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.7269 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.4487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4486 0.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -1.2638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 -0.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 7 8 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M CHG 1 1 1 M RAD 1 3 2 M END > 162979 > 999-99-9 > CCC#[N+][Pt]1(Cl)(Cl)C=C1 > 1004b41e49f1eb92 $$$$ 162980 ROtclserve11150011282D 0 0.00000 0.00000119873 999-99-9 21 21 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 3 1 9 1 M END > 162980 > 999-99-9 > COC1=CC=[N+](O[Pt](Cl)(Cl)C#[O+])C=C1 > e3ab8b89d8f80185 $$$$ 162981 ROtclserve11150011282D 0 0.00000 0.00000119874 43165-69-1 78 83 0 0 0 0 0 0 0 0 1 V2000 4.8838 -0.3525 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -0.1446 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7891 0.2300 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 0.8335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -1.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 -1.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 -2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 -1.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 -2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 1.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 1.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5117 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 -1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7826 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 1.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4252 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 -1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 2.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8698 2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3789 2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5298 -0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 -0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -1.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -1.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 1.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 0.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 0.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -1.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -2.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -3.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -3.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -2.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6095 0.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4469 1.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 1.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2905 1.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -3.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 3.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -1.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4680 1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 3.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 0.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7856 -2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 3.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 2.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 3.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0962 -1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 3.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 17 31 1 0 0 0 0 20 32 2 0 0 0 0 22 33 2 0 0 0 0 24 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 30 39 1 0 0 0 0 31 40 2 0 0 0 0 35 41 2 0 0 0 0 37 42 2 0 0 0 0 39 43 2 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 1 44 1 0 0 0 0 6 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 M END > 162981 > 43165-69-1 > CC(=O)[Pt](Cl)(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > 269aedf85cf44f32 $$$$ 162982 ROtclserve11150011282D 0 0.00000 0.00000119875 38814-55-0 20 21 0 0 0 0 0 0 0 0 3 V2000 2.8660 1.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 1.4242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 7 8 2 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M CHG 1 1 1 M RAD 1 3 2 M END > 162982 > 38814-55-0 > Cl[Pt]1(Cl)(C=C1)[N+]#CC2=CC=CC=C2 > ef48ae773c1aed32 $$$$ 162983 ROtclserve11150011282D 0 0.00000 0.00000119876 90528-72-6 105106 0 0 0 0 0 0 0 0 1 V2000 6.4451 -0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 7.4451 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1677 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1496 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9767 -0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9586 2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7834 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8903 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5740 0.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -0.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8082 -1.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6008 -1.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 0.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 0.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -0.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 -1.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 1.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 1.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 -0.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -0.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3016 0.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1359 1.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6137 0.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8210 0.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8778 2.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5536 1.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2794 -2.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 -0.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -0.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -2.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -1.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 2.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 -1.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3234 -1.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2304 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5546 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 -1.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5511 -0.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 1.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 1.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 1.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 0.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1424 -0.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -0.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6381 0.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4707 3.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7893 3.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 3.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 -2.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8674 -2.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9133 -1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 0.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -0.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 -3.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -3.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -3.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 2.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 2.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 24 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 36 96 1 0 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 37 99 1 0 0 0 0 38100 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 39105 1 0 0 0 0 M END > 162983 > 90528-72-6 > CCCCP(CCCC)(CCCC)[Pt](C1=CC=CC=C1)(C2=CC=CC=C2)P(CCCC)(CCCC)CCCC > 55cdeb19cce87153 $$$$ 162984 ROtclserve11150011282D 0 0.00000 0.00000119877 38626-17-4 59 57 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.0670 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.9330 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 10.0622 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0371 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0371 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5371 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5371 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5872 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5872 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0371 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0371 -2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2163 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8363 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 M CHG 2 6 1 7 1 M END > 162984 > 38626-17-4 > CCCC[N+](CCCC)(CCCC)CCCC.Cl[Pt](Cl)(I)C#[O+] > 2cee05b16370d88d $$$$ 162985 ROtclserve11150011282D 0 0.00000 0.00000119878 999-99-9 32 34 0 0 0 0 0 0 0 0 3 V2000 5.8641 0.6742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.0981 1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -3.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162985 > 999-99-9 > OCC1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2C3=CC=CC=C3 > 1c8c65b15ae574f4 $$$$ 162986 ROtclserve11150011282D 0 0.00000 0.00000119879 53781-24-1 24 26 0 0 0 0 0 0 0 0 3 V2000 2.2340 -0.4415 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0843 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0844 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5000 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -2.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -0.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 2.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 0.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 1 4 1 M RAD 1 2 2 M END > 162986 > 53781-24-1 > Cl[Pt]1(Cl)(C=C1)[N+]2=C3C=CC=CC3=CC=C2 > 7f47983054d0ee16 $$$$ 162987 ROtclserve11150011282D 0 0.00000 0.00000119880 52341-13-6 27 28 0 0 0 0 0 0 0 0 3 V2000 4.4981 0.9242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.7321 1.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162987 > 52341-13-6 > CC1=CC(=[N+](C(=C1)C)[Pt]2(Cl)(Cl)C=C2)C > 5da62ba73d8fd2f4 $$$$ 162988 ROtclserve11150011282D 0 0.00000 0.00000119881 56270-77-0 24 25 0 0 0 0 0 0 0 0 3 V2000 3.6321 1.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 3.8660 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162988 > 56270-77-0 > CCC1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C=C2 > 67f9d148370a92cd $$$$ 162989 ROtclserve11150011282D 0 0.00000 0.00000119882 57828-83-8 30 31 0 0 0 0 0 0 0 0 3 V2000 4.1321 1.4242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 4.3660 2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162989 > 57828-83-8 > COC(=O)C1=CC=[N+](C=C1)[Pt]2(Cl)(Cl)C(=C2C)C > ff38f7f0b9fb4ecc $$$$ 162990 ROtclserve11150011282D 0 0.00000 0.00000119883 56270-79-2 19 20 0 0 0 0 0 0 0 0 3 V2000 3.6321 1.4242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 3.8660 2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162990 > 56270-79-2 > Cl[Pt]1(Cl)(C=C1)[N+]2=CC=C(C=C2)C#N > 01716d5b32905991 $$$$ 162991 ROtclserve11150011282D 0 0.00000 0.00000119884 60117-59-1 28 30 0 0 0 0 0 0 0 0 3 V2000 5.8641 -0.5758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.0670 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 6.0981 0.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 4 5 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 1 6 1 M RAD 1 2 2 M END > 162991 > 60117-59-1 > Cl[Pt]1(Cl)(C=C1C2=CC=CC=C2)[N+]3=CC=CC=C3 > 32e5925846b8f9fa $$$$ 162992 ROtclserve11150011282D 0 0.00000 0.00000119885 999-99-9 29 30 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.4510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M RAD 1 2 2 M END > 162992 > 999-99-9 > CC1=CC=C(N[Pt]2(Cl)(Cl)C(=C2C)C)C=C1 > d222bc4713875d51 $$$$ 162993 ROtclserve11150011282D 0 0.00000 0.00000119886 40825-60-3 23 24 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M RAD 1 2 2 M END > 162993 > 40825-60-3 > CC1=CC=C(N[Pt]2(Cl)(Cl)C=C2)C=C1 > 5a59ee52e0c72db0 $$$$ 162994 ROtclserve11150011282D 0 0.00000 0.00000119887 999-99-9 56 59 0 0 0 0 0 0 0 0 2 V2000 4.9109 0.0280 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 0.4026 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -0.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 -0.5246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 1.3807 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 1.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 0.1615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3869 -2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 2.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 2.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4141 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2021 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1293 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9173 -1.6855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -0.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -0.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 -1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7295 -1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 1.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.6771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -1.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 -2.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -2.9943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 -2.9943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7295 -2.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 2.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 3.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -0.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -1.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -3.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -3.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 -2.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 28 29 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M CHG 1 15 1 M END > 162994 > 999-99-9 > ClC1=CC=[N+](O[Pt](Cl)(Cl)P(C2CCCCC2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1 > 385017d8862d8a25 $$$$ 162995 ROtclserve11150011282D 0 0.00000 0.00000119888 999-99-9 19 20 0 0 0 0 0 0 0 0 3 V2000 2.8660 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2321 0.9510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 162995 > 999-99-9 > ClC1=CC=[N+](O[Pt]2(Cl)(Cl)C=C2)C=C1 > 448f3d3e9639aa9a $$$$ 162996 ROtclserve11150011282D 0 0.00000 0.00000119889 22840-91-1 23 22 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M RAD 2 2 2 3 2 M END > 162996 > 22840-91-1 > C[S](C)(=O)[Pt](Cl)(Cl)[S](C)(C)=O > a7a6bd4bcfb4e553 $$$$ 162997 ROtclserve11150011282D 0 0.00000 0.00000119890 999-99-9 33 34 0 0 0 0 0 0 0 0 3 V2000 4.0000 0.2010 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 5.0000 0.2010 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.2010 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0000 1.2010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.6651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 3 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M CHG 1 6 1 M RAD 1 1 2 M END > 162997 > 999-99-9 > CC#[N+][Pt](Cl)(Cl)[S](=O)(C1=CC=CC=C1)C2=CC=CC=C2 > 3f38593adae6b12e $$$$ 162999 ROtclserve11150011282D 0 0.00000 0.00000119891 999-99-9 25 25 0 0 0 0 0 0 0 0 3 V2000 3.0000 1.5000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 12 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M CHG 1 5 1 M RAD 1 2 2 M END > 162999 > 999-99-9 > C[S](C)(=O)[Pt](Cl)(Cl)[N+]1=CC=C(C=C1)C#N > 20082b9e3cb4fe2a $$$$ 163000 ROtclserve11150011282D 0 0.00000 0.00000119892 999-99-9 31 30 0 0 0 0 0 0 0 0 3 V2000 8.0622 0.0670 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 0.5670 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 7.5622 0.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 3 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 1 2 1 M RAD 1 3 2 M END > 163000 > 999-99-9 > CCCCCC#[N+][Pt](Cl)(Cl)[S](C)(C)=O > 43dbfb61de6a2baf $$$$ 163001 ROtclserve11150011282D 0 0.00000 0.00000119893 999-99-9 19 18 0 0 0 0 0 0 0 0 3 V2000 4.5981 0.0670 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0981 0.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 3 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 1 3 1 M RAD 1 2 2 M END > 163001 > 999-99-9 > CC#[N+][Pt](Cl)(Cl)[S](C)(C)=O > d48b8985a04b2ec0 $$$$ 163002 ROtclserve11150011282D 0 0.00000 0.00000119894 62993-37-7 23 24 0 0 0 0 0 0 0 0 3 V2000 4.2321 1.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.1830 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 5.9641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 2.0966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 1.0785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 7 8 2 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 1 1 1 M RAD 1 3 2 M END > 163002 > 62993-37-7 > CC#[N+][Pt]1(Cl)(Cl)C=C1C2=CC=CC=C2 > 2c3ef9981cb6b462 $$$$ 163003 ROtclserve11150011282D 0 0.00000 0.000001093808 21 21 0 0 0 0 0 0 0 0 2 V2000 4.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 6 7 2 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 1 14 1 0 0 0 0 5 14 1 0 0 0 0 7 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 2 1 7 1 M END > 163003 > CC#[N+][Pt](Cl)(Cl)[N+]1=CC=C(C=C1)C#N > 0b9af9efe837d353 $$$$ 163004 ROtclserve11150011282D 0 0.00000 0.000001093810 15 14 0 0 0 0 0 0 0 0 2 V2000 4.0981 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 2 9 1 0 0 0 0 5 9 1 0 0 0 0 1 9 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M CHG 2 2 1 5 1 M END > 163004 > 21264-32-4 > CC#[N+][Pt](Cl)(Cl)[N+]#CC > 13e93a196284fcc8 $$$$ 163005 ROtclserve11150011282D 0 0.00000 0.000001093811 29 30 0 0 0 0 0 0 0 0 2 V2000 4.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 2 21 1 0 0 0 0 11 21 1 0 0 0 0 1 21 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 2 2 1 11 1 M END > 163005 > ClC1=CC=C(C=C1)C#[N+][Pt](Cl)(Cl)[N+]#CC2=CC=C(Cl)C=C2 > f550b9571f22a70f $$$$ 163006 ROtclserve11150011282D 0 0.00000 0.000001093814 35 36 0 0 0 0 0 0 0 0 2 V2000 4.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 2 21 1 0 0 0 0 11 21 1 0 0 0 0 1 21 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 2 2 1 11 1 M END > 163006 > CC1=CC=C(C=C1)C#[N+][Pt](Cl)(Cl)[N+]#CC2=CC=C(C)C=C2 > 3cbe5d7fc20b44e3 $$$$ 163009 ROtclserve11150011282D 0 0.00000 0.000001093817 74 79 0 0 0 0 0 0 0 0 1 V2000 11.2071 5.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5177 5.9810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9313 6.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9313 6.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 4.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 3.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3948 3.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 4.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3948 5.2258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3948 2.2258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 -1.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 -3.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 -4.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -3.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -2.7742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -5.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9845 -4.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 -5.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 -6.6475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9784 -7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -8.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -6.3368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7222 -5.3368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9142 -4.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -6.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 -2.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -3.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2071 3.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7907 4.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4693 6.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4710 7.2884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5205 7.5991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2132 8.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2811 7.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1939 7.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9052 5.8851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6508 7.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6223 7.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 5.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9318 1.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 2.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9182 1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7408 0.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 0.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 0.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 0.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 -1.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2733 -0.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1997 -4.0842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -4.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 -6.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 -8.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 -7.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -8.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -6.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -5.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -4.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -7.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 -3.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4107 4.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0230 7.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9597 8.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6288 9.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6287 8.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8358 8.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6961 7.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 18 33 1 0 0 0 0 33 34 2 0 0 0 0 24 34 1 0 0 0 0 8 35 1 0 0 0 0 35 36 2 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 21 57 1 0 0 0 0 23 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 34 67 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 163009 > 60687-65-2 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(NCCCCNC4=C5N=CN([CH]6O[CH](CO)[CH](O)[CH]6O)C5=NC=N4)N=CN=C23 > 8996fc66eef8bae9 $$$$ 163010 ROtclserve11150011282D 0 0.00000 0.000001093836 46 48 0 0 0 0 0 0 0 0 1 V2000 7.2763 1.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 2.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0006 3.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0006 3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -0.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 3.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5898 4.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2824 5.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 4.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2632 3.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 2.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 3.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 3.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 3.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 4.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 5.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 4.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 4.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7654 4.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 163010 > 60687-66-3 > NCCCCNC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC=N1 > 795d3b4b8fbfba54 $$$$ 163011 ROtclserve11150011282D 0 0.00000 0.000001093859 15 16 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > 163011 > 81411-64-5 > N=C1NNC2=C1N=CC=N2 > 0ec4a3c64ffb79e8 $$$$ 163012 ROtclserve11150011282D 0 0.00000 0.000001093860 25 27 0 0 0 0 0 0 0 0 1 V2000 7.5870 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 -2.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -0.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 1.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 163012 > N=C1NNC2=C1N=CC(=N2)C3=CC=CC=C3 > 82bca0a47135a4f0 $$$$ 163013 ROtclserve11150011282D 0 0.00000 0.000001093861 22 23 0 0 0 0 0 0 0 0 1 V2000 4.7788 1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 0.1144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.1946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 1.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 1.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -1.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -1.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 -0.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 0.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 0.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 0.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 163013 > NC(=O)C1=C(N)N2CCCC2=N1 > a764b5d4f7a0fb03 $$$$ 163014 ROtclserve11150011282D 0 0.00000 0.000001093863 39 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 163014 > 29542-27-6 > CCOC(=O)[C](OCC1=CC=CC=C1)(C(C)C)C(Cl)=O > 2e67b362369e7ee1 $$$$ 163015 ROtclserve11150011282D 0 0.00000 0.000001093879 25 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 163015 > 32796-72-8 > CC(=NO)C(=NO)C(=O)C1=CC=CC=C1 > 570f483dac609e8f $$$$ 163016 ROtclserve11150011282D 0 0.00000 0.000001093883 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 3.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 163016 > CC1=NC(N=C1)=NC(=O)C2=CC=CC=C2 > 95efe53546682514 $$$$ 163018 ROtclserve11150011282D 0 0.00000 0.000001093884 43 45 0 0 0 0 0 0 0 0 1 V2000 6.1239 -4.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -4.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -2.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -0.1019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 0.8491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 -0.1019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 -4.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 -4.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 -3.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -2.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -2.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -0.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -0.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -2.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -2.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 0.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 1.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 3.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 2.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 2.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 7 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 163018 > CC(=O)N1CCC2(CC1)SSC3(CCN(CC3)C(C)=O)S2 > 0565dc2d6c297ada $$$$ 163019 ROtclserve11150011282D 0 0.00000 0.000001093894 43 45 0 0 0 0 0 0 0 0 1 V2000 6.1239 -5.0942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -3.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -4.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -0.0064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.5626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 5.0942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 0.9446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 -0.0064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -4.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -1.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -2.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -1.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -1.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -2.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -1.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 0.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 1.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 3.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 4.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 2.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 163019 > ClCC(=O)N1CCC2(CC1)SSC3(CCN(CC3)C(=O)CCl)S2 > ef92012865b1211a $$$$ 163020 ROtclserve11150011282D 0 0.00000 0.000001093919 24 26 0 0 0 0 0 0 0 0 1 V2000 5.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4851 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 163020 > 34314-69-7 > O=C1[CH]2NN=N[CH]2C(=O)N1C3=CC=CC=C3 > 9ee25e9722ef08dd $$$$ 163021 ROtclserve11150011282D 0 0.00000 0.000001093925 76 79 0 0 0 0 0 0 0 0 1 V2000 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 12 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 23 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 33 36 1 0 0 0 0 11 24 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 5 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 163021 > COC1=CC(=C(OC)C=C1)C2N(CCCN2CC3=CC=C(C=C3)N(C)C)CC4=CC=C(C=C4)N(C)C > 329c96fcdc7ace98 $$$$ 163022 ROtclserve11150011282D 0 0.00000 0.000001093931 76 79 0 0 0 0 0 0 0 0 1 V2000 11.1354 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1506 -1.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 -0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 -2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2222 -3.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2070 -3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 -2.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8086 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0277 -2.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7460 -1.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2430 -0.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7915 -0.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 -0.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -2.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8237 -4.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4191 -4.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4604 -3.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 -0.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5965 0.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2259 -0.5469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 28 29 1 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 23 31 1 0 0 0 0 4 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 3 35 1 0 0 0 0 2 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 163022 > COC1=CC(=C(OC)C=C1)C2N(CCCN2CC3=C(C=CC=C3)N(C)C)CC4=C(C=CC=C4)N(C)C > 40a2ac82330b3783 $$$$ 163023 ROtclserve11150011282D 0 0.00000 0.00000119912 999-99-9 79 80 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2862 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2862 1.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2747 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1923 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1923 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0564 1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -1.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2675 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8946 -1.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7281 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3685 0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5921 1.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7443 2.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 27 29 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 163023 > 999-99-9 > CCOCC.CCN(CC)CC1=C(OC)C=CC(=C1)NC2=CC(=C3N=C(C)C=C(C)C3=C2OC)OC > f64546535f1f3533 $$$$ 163024 ROtclserve11150011282D 0 0.00000 0.000001093939 73 78 0 0 0 0 0 0 0 0 1 V2000 8.9718 0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 -0.3233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0899 -0.8511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8719 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5398 -2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5749 2.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1810 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9718 2.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1058 2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1058 1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 0.7113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1878 -0.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8421 -1.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -0.7585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4523 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.7314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3356 1.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -0.2485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7319 0.7514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6037 1.2413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6152 2.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4402 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4518 -0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5916 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7198 -0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8596 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3351 -1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4749 -2.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 -1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7430 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8712 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6263 -3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7545 -3.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5206 -0.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5924 -1.2142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7594 3.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0410 4.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 2.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3748 0.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 1.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -0.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -1.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 -2.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -1.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 -2.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -1.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 1.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -1.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 0.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 1.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 2.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 0.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0602 0.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4330 1.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8202 0.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7127 0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6513 -2.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8684 -1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0189 -1.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3379 -2.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3225 -4.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1667 -4.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9300 -3.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 6 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 25 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 40 41 1 0 0 0 0 38 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 10 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > 163024 > 16481-54-2 > COC1=CC(=CC(=C1OC)OC)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)C5=C2C=C6OCOC6=C5 > ea7b582befb8eda7 $$$$ 163025 ROtclserve11150011282D 0 0.00000 0.000001093941 73 78 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -2.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4481 -2.5536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2302 -3.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -4.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 3.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 1.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 1.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -2.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2004 -3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6818 -2.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8101 -1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9499 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8447 -4.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 -3.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9614 -3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 -4.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2526 -5.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1128 -5.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 -2.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -2.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 2.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 2.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -1.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -2.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3780 -3.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2223 -2.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9856 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 -4.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8519 -5.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4647 -4.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -4.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -5.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 -6.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 6 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 20 24 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 1 25 2 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 40 41 1 0 0 0 0 38 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > 163025 > 11024-59-2 > COC1=CC(=CC(=C1OC)OC)[CH]2[CH]3[CH](COC3=O)CC4=C(O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C6=C(OCO6)C=C24 > c33f87822cf517b9 $$$$ 163026 ROtclserve11150011282D 0 0.00000 0.000001093942 70 75 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -2.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4481 -2.5536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2302 -3.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -4.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 3.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 1.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 1.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -2.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2004 -3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6818 -2.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8101 -1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9499 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9614 -3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 -3.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 -4.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2526 -5.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1128 -5.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 -2.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -2.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 2.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 2.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -1.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -2.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3780 -3.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2223 -2.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9856 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8404 -4.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -4.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -5.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 -6.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 6 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 20 24 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 1 25 2 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 2 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 34 38 2 0 0 0 0 39 40 1 0 0 0 0 37 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 9 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 33 65 1 0 0 0 0 36 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 163026 > COC1=CC(=CC(=C1O)OC)[CH]2[CH]3[CH](COC3=O)CC4=C(O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C6=C(OCO6)C=C24 > aba2758044ac8433 $$$$ 163027 ROtclserve11150011282D 0 0.00000 0.00000119916 34864-30-7 61 65 0 0 0 0 0 0 0 0 1 V2000 9.9083 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9146 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3353 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4402 -1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2167 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1128 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9218 1.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2226 -1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 -2.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6141 1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4221 -2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3365 -0.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6227 -1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 -2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 1.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 1.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2727 0.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 0.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5439 -0.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7212 -0.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6668 1.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7661 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 -1.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0070 -2.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8365 -2.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5337 -2.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 -3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5375 -3.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8624 -0.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 -1.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 -2.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3089 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 1.1752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 1.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 1.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 0.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 0.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 2.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 2.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 1.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 1.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 3.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 3.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 2.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 16 18 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 163027 > 34864-30-7 > CCCCCCCC(=O)OC1C2C(CC1(C)C)C(=O)C34OC3C(=O)C5(CO5)C24C > d30a35350c56b473 $$$$ 163028 ROtclserve11150011282D 0 0.00000 0.000001093943 43 45 0 0 0 0 0 0 0 0 1 V2000 6.9899 -4.7135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -3.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -4.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 -5.0795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 -3.3475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -0.1257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 1.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 5.0795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 4.5727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 3.7592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 0.8254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 -0.1257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -2.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -2.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -0.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -1.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -1.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -0.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -2.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -2.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 1.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 1.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 2.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 2.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 3.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 10 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 163028 > FC(F)(F)C(=O)N1CCC2(CC1)SSC3(CCN(CC3)C(=O)C(F)(F)F)S2 > 5e58d4e429149b52 $$$$ 163029 ROtclserve11150011282D 0 0.00000 0.000001093952 76 77 0 0 0 0 0 0 0 0 1 V2000 4.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 163029 > CCCCNC(C)(C)[CH](SS[CH](C1=CC=C(Cl)C=C1)C(C)(C)NCCCC)C2=CC=C(Cl)C=C2 > c8404b8959d78335 $$$$ 163030 ROtclserve11150011282D 0 0.00000 0.00000119919 14283-98-8 37 40 0 0 0 0 0 0 0 0 2 V2000 4.8968 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 3.0000 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 1.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 0.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -1.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2442 -0.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 18 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M RAD 1 5 2 M END > 163030 > 14283-98-8 > O=C1O[Cu]2(NC13CCCC3)NC4(CCCC4)C(=O)O2 > b7feeac08f93962f $$$$ 163031 ROtclserve11150011282D 0 0.00000 0.00000119920 36015-31-3 35 36 0 0 0 0 0 0 0 0 2 V2000 3.1756 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 5.3511 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -4.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 3.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 -2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -3.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 9 11 1 0 0 0 0 14 15 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 M RAD 1 9 2 M END > 163031 > 36015-31-3 > OC(=O)CCC1N[Cu]2(NC(CCC(O)=O)C(=O)O2)OC1=O > 3ffdf794bcb8df62 $$$$ 163032 ROtclserve11150011282D 0 0.00000 0.000001093962 31 31 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2321 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M CHG 1 3 1 M END > 163032 > 2893-60-9 > C[N+](C)(CCO)CC1=CC=CC=C1 > 330fd68709835369 $$$$ 163033 ROtclserve11150011282D 0 0.00000 0.000001093970 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 M END > 163033 > OC(=O)C1=C2C(=O)OC(=O)NC2=CC=C1 > 41f3f1dd2b8b25ce $$$$ 163034 ROtclserve11150011282D 0 0.00000 0.000001093974 20 21 0 0 0 0 0 0 0 0 1 V2000 5.4805 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 11 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 163034 > 4692-99-3 > CC1=CC2=C(NC(=O)OC2=O)C=C1 > 0c1d198c53e11dcd $$$$ 163035 ROtclserve11150011282D 0 0.00000 0.000001093975 21 22 0 0 0 0 0 0 0 0 1 V2000 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 163035 > 37795-77-0 > COC1=CC2=C(NC(=O)OC2=O)C=C1 > 8b26721e167b1ecb $$$$ 163036 ROtclserve11150011282D 0 0.00000 0.000001093977 17 18 0 0 0 0 0 0 0 0 1 V2000 5.4805 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 11 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 163036 > IC1=CC2=C(NC(=O)OC2=O)C=C1 > 73bcf3e415a8df86 $$$$ 163037 ROtclserve11150011282D 0 0.00000 0.000001093978 23 25 0 0 0 0 0 0 0 0 1 V2000 6.4144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 2 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 163037 > 29753-32-0 > O=C1NC2=C(C=C3C=CC=CC3=C2)C(=O)O1 > d029771f96423178 $$$$ 163038 ROtclserve11150011282D 0 0.00000 0.000001093979 11 11 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 6 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 163038 > 34314-63-1 > O=C1NC=CC(=O)O1 > 5910c90a3c0f3fe2 $$$$ 163039 ROtclserve11150011282D 0 0.00000 0.000001093980 29 30 0 0 0 0 0 0 0 0 1 V2000 4.0032 -2.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0032 -2.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3122 -1.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.9045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 -1.4923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7431 -1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -3.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 -3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 3.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.6343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -2.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -2.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -3.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -3.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -3.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 -3.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 3.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 3.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 163039 > 36791-04-5 > NC(=O)C1=NN(C=N1)[CH]2O[CH](CO)[CH](O)[CH]2O > 7ac3e5ba1f9df174 $$$$ 163040 ROtclserve11150011282D 0 0.00000 0.000001094005 30 32 0 0 0 0 0 0 0 0 1 V2000 9.2136 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 0.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -0.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 163040 > O=CC1=CC=C(C=C1)C=C2C=CC3=C2C=CC=C3 > e19c25121b531bfe $$$$ 163041 ROtclserve11150011282D 0 0.00000 0.000001094007 44 48 0 0 0 0 0 0 0 0 1 V2000 4.6783 -1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1598 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1598 2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0259 3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8919 2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8919 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0259 1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6300 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -1.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 -0.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0259 3.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4288 2.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4288 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0259 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0210 3.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0100 2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 1.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 1.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 23 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 5 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 163041 > C1=CC2=C(C=C1)C(C=C2)=CC3=CC=C(C=C3)C=C4C=CC5=C4C=CC=C5 > 3010c5c179bd8ad1 $$$$ 163042 ROtclserve11150011282D 0 0.00000 0.000001094010 44 48 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9972 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7292 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7292 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9972 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6540 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6653 0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 -0.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2661 -0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2661 -2.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 -2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4602 -2.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0680 1.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3553 1.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 23 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 5 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 163042 > C1=CC2=C(C=C1)C(C=C2)=CC3=CC(=CC=C3)C=C4C=CC5=C4C=CC=C5 > d916dff80fc4f3c5 $$$$ 163044 ROtclserve11150011282D 0 0.00000 0.000001094013 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 163044 > 834-12-8 > CCNC1=NC(=NC(=N1)NC(C)C)SC > 2803a8a429c93cab $$$$ 163045 ROtclserve11150011282D 0 0.00000 0.000001094038 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 163045 > 1610-17-9 > CCNC1=NC(=NC(=N1)NC(C)C)OC > dd327c509262eb8c $$$$ 163046 ROtclserve11150011282D 0 0.00000 0.000001094063 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 163046 > 1912-24-9 > CCNC1=NC(=NC(=N1)NC(C)C)Cl > 8f6a6ae12c4d3bef $$$$ 163047 ROtclserve11150011282D 0 0.00000 0.000001094088 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 163047 > 1912-25-0 > CCN(CC)C1=NC(=NC(=N1)NC(C)C)Cl > e812a28b7354a206 $$$$ 163048 ROtclserve11150011282D 0 0.00000 0.000001094113 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 163048 > 1610-18-0 > COC1=NC(=NC(=N1)NC(C)C)NC(C)C > 71a1c00fb6f72bed $$$$ 163049 ROtclserve11150011282D 0 0.00000 0.000001094134 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 163049 > 7287-19-6 > CSC1=NC(=NC(=N1)NC(C)C)NC(C)C > 3aec592e03c25fe3 $$$$ 163050 ROtclserve11150011282D 0 0.00000 0.000001094155 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 163050 > 673-04-1 > CCNC1=NC(=NC(=N1)OC)NCC > 98c54097c45076f5 $$$$ 163051 ROtclserve11150011282D 0 0.00000 0.000001094179 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 163051 > 1014-70-6 > CCNC1=NC(=NC(=N1)SC)NCC > 1a05b3823181dd5d $$$$ 163053 ROtclserve11150011282D 0 0.00000 0.00000119940 999-99-9 27 29 0 0 0 0 0 0 0 0 3 V2000 3.7982 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 1.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 2.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -0.5710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3860 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -1.1588 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 3.2743 -1.1574 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6950 -0.5710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5764 -2.1034 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 5.1957 -2.1034 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -1.1574 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1897 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -2.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 1.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 1.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 2.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 1.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 8 10 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 6 6 1 9 -1 10 1 11 1 12 1 14 -1 M RAD 1 8 2 M END > 163053 > 999-99-9 > NC1=[S+][Cu]23[S+]=C(N)[N-][N+]2=C(C=[N+]3[N-]1)C(O)CO > 836dddc80a853b7e $$$$ 163054 ROtclserve11150011282D 0 0.00000 0.000001094203 17 17 0 0 0 0 0 0 0 0 2 V2000 3.4013 -2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.2929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.8807 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9483 2.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.3807 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8349 -2.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -2.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -1.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 163054 > 26947-20-6 > CN(C)C1=NN=C(S1)[N+]([O-])=O > 8cc04dddea35a6f7 $$$$ 163055 ROtclserve11150011282D 0 0.00000 0.000001094204 21 21 0 0 0 0 0 0 0 0 2 V2000 3.4013 -3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 1.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 2.7420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1294 3.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 3.2420 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0724 1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -3.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -3.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -2.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -1.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -1.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -2.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 5 12 2 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 163055 > CN(C)C=CC1=NN=C(S1)[N+]([O-])=O > 2f07f9c6ee1566bd $$$$ 163056 ROtclserve11150011282D 0 0.00000 0.000001094206 22 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.3548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 163056 > ClC1=C(C=CC=C1)C=NN2C=NNC2=S > b021e27adcbab09e $$$$ 163057 ROtclserve11150011282D 0 0.00000 0.000001094208 37 38 0 0 0 0 0 0 0 0 1 V2000 8.7788 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0249 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2649 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 2.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 163057 > COC(=O)NC1=NC(=C(NC(=O)C2=CSC=N2)C=C1)NC(=O)OC > 67ff45479017dfef $$$$ 163058 ROtclserve11150011282D 0 0.00000 0.000001094214 27 28 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 163058 > NC1=C(C=C(C=N1)C(=O)C2=CC=CC=C2)[N+]([O-])=O > 0f0159025fb3675e $$$$ 163059 ROtclserve11150011282D 0 0.00000 0.000001094219 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 163059 > 28277-67-0 > CC1=C(C=CC(O)=O)C(=NC(=N1)O)O > 772c95f4fc2acd28 $$$$ 163060 ROtclserve11150011282D 0 0.00000 0.000001094221 30 31 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 6 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 163060 > CCOC(=O)C=CC1=C(Cl)N=C2C=CC=CN2C1=O > cfaa6f512895c26e $$$$ 163061 ROtclserve11150011282D 0 0.00000 0.000001094237 35 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 163061 > CSCSC[CH](CO)NCC1=CC=CC=C1 > f462a1bd4313a066 $$$$ 163062 ROtclserve11150011282D 0 0.00000 0.00000119949 38748-32-2 50 56 0 0 0 0 0 0 0 0 1 V2000 5.6141 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 3.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -3.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -0.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 0.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7661 -0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 -2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1919 -1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -2.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -2.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 4.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 4.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 11 16 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 163062 > 38748-32-2 > CC(C)C12OC1C3OC34C5(C)CCC6=C(COC6=O)C5CC7OC47C2O > 278fdf25e93aa816 $$$$ 163063 ROtclserve11150011282D 0 0.00000 0.00000119950 38647-10-8 51 57 0 0 0 0 0 0 0 0 1 V2000 5.6141 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 -2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 3.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -3.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -0.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 0.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7661 -0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 -2.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -2.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -2.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9879 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 4.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 4.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 11 16 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 163063 > 38647-10-8 > CC(C)C12OC1C3OC34C5(C)CC(O)C6=C(COC6=O)C5CC7OC47C2O > 2876d1c189673107 $$$$ 163064 ROtclserve11150011282D 0 0.00000 0.000001094260 53 57 0 0 0 0 0 0 0 0 1 V2000 4.6783 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.3757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 0.4343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 0.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -0.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 0.9316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 1.2423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 2.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.6961 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 9.2852 2.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0594 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8002 1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7523 2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9636 2.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2228 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2707 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4341 4.6310 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 11.3904 0.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 0.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 2.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2116 1.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5539 3.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8113 3.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6976 0.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 28 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 23 32 2 0 0 0 0 21 33 2 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 163064 > CSC1=C2N=CN([CH]3O[CH](CO[P](O)(=O)OC4=CNC5=C4C=C(I)C=C5)[CH](O)[CH]3O)C2=NC=N1 > 1ff36da3e0c66668 $$$$ 163065 ROtclserve11150011282D 0 0.00000 0.000001094271 46 47 0 0 0 0 0 0 0 0 1 V2000 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 2 26 2 0 0 0 0 12 13 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 163065 > 22668-04-8 > COC1=CC(=C([Se][Se]C2=C(NC(C)=O)C=C(OC)C=C2)C=C1)NC(C)=O > 0594a8b20c4d6c5c $$$$ 163066 ROtclserve11150011282D 0 0.00000 0.000001094295 36 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 163066 > 2894-18-0 > COC1=C(OC)C(=CC(=C1)NC(=O)CC(C)=O)OC > ed47e7e88753b3f0 $$$$ 163067 ROtclserve11150011282D 0 0.00000 0.000001094320 30 30 0 0 0 0 0 0 0 0 1 V2000 4.6261 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 3.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 2.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 3.7789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -3.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -3.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -2.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -1.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -0.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 1.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 2.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 163067 > CCC(=O)OC1=C(C)C(=C(C)N1)C(C)=O > bb6739132b2a4f5f $$$$ 163068 ROtclserve11150011282D 0 0.00000 0.000001094333 14 13 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 M END > 163068 > 71172-37-7 > CC(=O)SCC(Cl)Cl > 3f588b5efd5792b7 $$$$ 163069 ROtclserve11150011282D 0 0.00000 0.000001094345 24 23 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 163069 > 3303-41-1 > C[CH](N)C(=O)N[CH](CO)C(O)=O > 8bb7dac4f5f918be $$$$ 163070 ROtclserve11150011282D 0 0.00000 0.000001094370 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 163070 > 71954-46-6 > COC1=CC=C(NCC=C)C=C1 > c1a150722382323c $$$$ 163071 ROtclserve11150011282D 0 0.00000 0.000001094389 44 44 0 0 0 0 0 0 0 0 1 V2000 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 163071 > 6006-09-3 > CCN(CC)CCOC1=C(OC)C=CC=C1CC=C > a3fafd87a0399b8b $$$$ 163072 ROtclserve11150011282D 0 0.00000 0.000001094393 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 12 15 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 163072 > 2491-71-6 > NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O > df0f5269ed17cc52 $$$$ 163073 ROtclserve11150011282D 0 0.00000 0.000001094401 31 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 163073 > 94096-24-9 > CCN(CC)C1=CC=C(N)C=C1.O=S=O > b778796477765df5 $$$$ 163074 ROtclserve11150011282D 0 0.00000 0.000001094402 40 42 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2679 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3580 2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.0774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -3.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -4.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -4.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 -3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 1 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M CHG 4 8 1 10 -1 13 1 15 -1 M END > 163074 > 52077-96-0 > CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=CC3=C(C=C2[N+]([O-])=O)[N+]([O-])=O > 87a400833f74242a $$$$ 163075 ROtclserve11150011282D 0 0.00000 0.000001094409 31 32 0 0 0 0 0 0 0 0 1 V2000 8.9942 1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4976 0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 2.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 1.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3964 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 1 10 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 163075 > 84145-62-0 > CCOC1=CC=C2C=C(C=CC2=C1N)S(O)(=O)=O > 7c06bea74f80765c $$$$ 163076 ROtclserve11150011282D 0 0.00000 0.000001094426 26 27 0 0 0 0 0 0 0 0 1 V2000 7.6279 -0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 163076 > CC1=CC2=C(C=C1C)N=C(CN)N2 > c7dbfc3bf0fbf5cf $$$$ 163077 ROtclserve11150011282D 0 0.00000 0.000001094432 26 25 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 163077 > C[CH](N)CCC(C)(C)O > d3902cf63f9ca141 $$$$ 163078 ROtclserve11150011282D 0 0.00000 0.000001094434 26 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 163078 > 50427-08-2 > CC1=NC(=NC(=C1)O)NC2=CC=CC=C2 > 5a515ab847d51501 $$$$ 163079 ROtclserve11150011282D 0 0.00000 0.000001094435 38 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 163079 > CCCCOC(=O)[CH](C)OC(=O)NC1=CC(=CC=C1)Cl > 853565c9e9f9ffb7 $$$$ 163080 ROtclserve11150011282D 0 0.00000 0.00000119967 3142-46-9 45 45 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.2500 0.0000 Zn 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 3 0 0 0 0 25 27 1 0 0 0 0 16 20 1 0 0 0 0 18 22 1 0 0 0 0 5 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M CHG 1 24 1 M RAD 1 1 2 M END > 163080 > 3142-46-9 > CCOC1=C(NC(=O)C2=CC=CC=C2)C=C(OCC)C(=C1)[N+]#N.Cl[Zn](Cl)Cl > dd5413016dd00451 $$$$ 163081 ROtclserve11150011282D 0 0.00000 0.000001094451 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 163081 > OC(=O)C[CH](NCC1=CC=CC=C1)C(O)=O > 34ae972ce12b2327 $$$$ 163082 ROtclserve11150011282D 0 0.00000 0.00000119969 999-99-9 39 39 0 0 0 0 0 0 0 0 3 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.8660 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 M CHG 2 17 1 22 -1 M RAD 1 22 2 M END > 163082 > 999-99-9 > CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)[N+]#N.Cl[SnH](Cl)[Cl-] > ffbc3b2330e439bb $$$$ 163083 ROtclserve11150011282D 0 0.00000 0.000001094469 34 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7479 -1.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -1.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 163083 > 58506-60-8 > CC1=CC2=C(C=C1C)N=C(CC3=CC=CC=C3)N2 > 3984ebf18a6a40e4 $$$$ 163084 ROtclserve11150011282D 0 0.00000 0.000001094480 44 45 0 0 0 0 0 0 0 0 1 V2000 2.9380 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5361 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.3693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8611 1.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5823 3.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.9571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 3.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 0.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -4.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -5.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -4.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 1.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 2.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 4.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 2.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 3.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 3.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 3.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 4.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 3.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 163084 > 13057-98-2 > CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CC2=CC=CC=C2)C(O)=O > 8a5901331ef8278e $$$$ 163085 ROtclserve11150011282D 0 0.00000 0.000001094504 43 44 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 163085 > 4703-36-0 > CC1=CC=C(C=C1)S(=O)(=O)N[CH](CSCC2=CC=CC=C2)C(O)=O > d2b120ddbfb68ad5 $$$$ 163086 ROtclserve11150011282D 0 0.00000 0.00000119973 65604-76-4 34 33 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 Sb 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M CHG 1 9 1 M RAD 1 1 2 M END > 163086 > 65604-76-4 > C[N+](C)(C)CC1=CC=CC=C1.F[Sb](F)(F)(F)(F)F > b94ba1257d35e30c $$$$ 163087 ROtclserve11150011282D 0 0.00000 0.00000119974 6427-70-9 34 33 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M CHG 1 9 1 M RAD 1 1 2 M END > 163087 > 6427-70-9 > C[N+](C)(C)CC1=CC=CC=C1.F[P](F)(F)(F)(F)F > e8c8ed947ebf8ebd $$$$ 163088 ROtclserve11150011282D 0 0.00000 0.000001094529 43 47 0 0 0 0 0 0 0 0 2 V2000 2.9528 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -1.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 0.0876 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8001 0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 3.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 4.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 4.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -3.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -4.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8072 -4.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -4.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -4.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 -4.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -1.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 4.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 5.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 2.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 1.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3182 -2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -5.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 -5.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -4.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 6 18 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M CHG 1 6 1 M END > 163088 > 633-65-8 > COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC > e75d6311ab4e36c9 $$$$ 163089 ROtclserve11150011282D 0 0.00000 0.000001094530 36 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 163089 > CC(=O)CC(=O)N1CCN(CC1)C(=O)CC(C)=O > ac0c4598fe37091e $$$$ 163090 ROtclserve11150011282D 0 0.00000 0.000001094532 47 46 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 3 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > 163090 > CCN(CC)CCCCC#CCN(CC)CC > 4e32641aaa8ebf29 $$$$ 163091 ROtclserve11150011282D 0 0.00000 0.000001094543 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 163091 > OCCN(CCO)S(=O)(=O)C1=CC(=CC=C1)C(O)=O > 72568fee2ecb4c79 $$$$ 163092 ROtclserve11150011282D 0 0.00000 0.000001094556 48 50 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 163092 > 2456-45-3 > COC1=C(C=C(C=C1)[CH](C)C2=CC=CC=C2)[CH](C)C3=CC=CC=C3 > 21d01cd9637e198d $$$$ 163093 ROtclserve11150011282D 0 0.00000 0.000001094579 27 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 1 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 163093 > 90154-56-6 > CC(C)C[CH](Br)C(=O)NCC(O)=O > 562989d1c57df839 $$$$ 163094 ROtclserve11150011282D 0 0.00000 0.000001094594 47 47 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 22 2 0 0 0 0 12 23 2 0 0 0 0 2 24 1 0 0 0 0 16 21 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 163094 > CC(C)C[CH](Br)C(=O)NCC(=O)N[CH](CC1=CC=CC=C1)C(O)=O > 2fd16dab542e5058 $$$$ 163095 ROtclserve11150011282D 0 0.00000 0.000001094611 39 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 5 17 1 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 163095 > CC(C)C[CH](Br)C(=O)N[CH](CC(C)C)C(O)=O > df5d3d0f9e7148f1 $$$$ 163096 ROtclserve11150011282D 0 0.00000 0.000001094621 31 30 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 163096 > CC(C)[CH](Br)C(=O)NCC(=O)NCC(O)=O > 247c5e1d6d815bd1 $$$$ 163097 ROtclserve11150011282D 0 0.00000 0.000001094646 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 18 2 0 0 0 0 2 19 1 0 0 0 0 13 17 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 163097 > CC(C)[CH](Br)C(=O)N[CH](CC1=CC=CC=C1)C(O)=O > d02d25d257ce095d $$$$ 163098 ROtclserve11150011282D 0 0.00000 0.000001094671 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 2 0 0 0 0 2 1 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 163098 > 52574-75-1 > OC(=O)CNC(=O)[CH](Br)CC1=CC=CC=C1 > c6ac3517752ccbb7 $$$$ 163099 ROtclserve11150011282D 0 0.00000 0.000001094679 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 163099 > C[CH](Br)C(=O)N[CH](C)C(O)=O > f2ddde30c2c4a88b $$$$ 163100 ROtclserve11150011282D 0 0.00000 0.000001094704 25 24 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 14 1 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 163100 > C[CH](Br)C(=O)N[CH](CC(N)=O)C(O)=O > bc54e163fa20a1e4 $$$$ 163101 ROtclserve11150011282D 0 0.00000 0.000001094719 18 17 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 163101 > 25413-03-0 > C[CH](Br)C(=O)NCC(O)=O > f3c9d4eff6ec1986 $$$$ 163102 ROtclserve11150011282D 0 0.00000 0.00000119989 71852-73-8 22 20 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 163102 > 71852-73-8 > CCCC[NH3+].F[B-](F)(F)F > 53f38dfb176c47fd $$$$ 163103 ROtclserve11150011282D 0 0.00000 0.000001094744 36 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 163103 > 32210-23-4 > CC(=O)OC1CCC(CC1)C(C)(C)C > 60c18c63f88f451a $$$$ 163104 ROtclserve11150011282D 0 0.00000 0.000001094752 27 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 163104 > 29113-41-5 > CCCCC1=C(C)N=C(S)N=C1O > aa050063035c9882 $$$$ 163105 ROtclserve11150011282D 0 0.00000 0.000001094768 16 15 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 M END > 163105 > 57073-75-3 > CCCCOB=O > f7c71626e32857e5 $$$$ 163106 ROtclserve11150011282D 0 0.00000 0.000001094792 33 34 0 0 0 0 0 0 0 0 1 V2000 3.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -1.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -3.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -3.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 163106 > 38675-79-5 > CC(C)(C)C1=CC=C(C=C1)C(=O)C2CC2 > e21057c54ba70c36 $$$$ 163107 ROtclserve11150011282D 0 0.00000 0.000001094802 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 163107 > 50733-95-4 > CCCCN1CCNCC1 > ce1a53586f0030cf $$$$ 163108 ROtclserve11150011282D 0 0.00000 0.000001094825 48 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5411 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 4.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 1.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 2.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 2.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 0.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6304 1.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 2.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 3.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 3.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 2 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 13 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 163108 > CCOC1=CC=C(NC(=O)[CH]2CC[C](C)(C(O)=O)C2(C)C)C=C1 > eda7c8d02542b0b0 $$$$ 163109 ROtclserve11150011282D 0 0.00000 0.000001094840 44 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4071 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -0.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 0.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 1.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 1.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 -0.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 0.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 2.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 2.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 1.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 163109 > CC1=C(NC(=O)[CH]2CC[C](C)(C(O)=O)C2(C)C)C=CC=C1 > 7aa2d99983599a96 $$$$ 163110 ROtclserve11150011282D 0 0.00000 0.000001094864 44 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4071 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -0.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 0.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 1.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 1.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 -0.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 0.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 2.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 2.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 1.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 163110 > CC1=CC=CC(=C1)NC(=O)[CH]2CC[C](C)(C(O)=O)C2(C)C > 35c636148133bdf1 $$$$ 163111 ROtclserve11150011282D 0 0.00000 0.000001094889 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5411 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3660 3.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 1.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 1.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 0.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6304 0.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 2.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 3.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 163111 > CC1=CC=C(NC(=O)[CH]2CC[C](C)(C(O)=O)C2(C)C)C=C1 > 2714d12e107ed50f $$$$ 163112 ROtclserve11150011282D 0 0.00000 0.000001094905 22 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 163112 > 20187-46-6 > CCOC(=O)C1=C(N)N=C(O)N=C1 > 88b73652539f9dc9 $$$$ 163113 ROtclserve11150011282D 0 0.00000 0.000001094913 24 24 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M CHG 1 5 1 M END > 163113 > 27032-03-7 > CCOC(=O)C[N+]1=CC=CC=C1 > 492a74c27229acea $$$$ 163114 ROtclserve11150011282D 0 0.00000 0.000001094937 33 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 163114 > 61587-02-8 > CSC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > 30876240f17d3df1 $$$$ 163115 ROtclserve11150011282D 0 0.00000 0.00000120002 60584-76-1 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 13 15 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 163115 > 60584-76-1 > OC(=O)C(NC(=O)OCC1=CC=CC=C1)C2=CC=CC=C2 > 44df2a29c6e2ada3 $$$$ 163116 ROtclserve11150011282D 0 0.00000 0.000001094956 46 48 0 0 0 0 0 0 0 0 1 V2000 2.5000 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 7 10 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 163116 > 84255-02-7 > CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C(O)=O)C3=CC=CC=C3 > 2dccf3ca8f87c33e $$$$ 163117 ROtclserve11150011282D 0 0.00000 0.00000120004 19710-01-1 67 65 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1278 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9248 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7908 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9938 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8598 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6569 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5229 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7258 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5919 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3889 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2549 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4579 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3239 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1210 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9870 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1899 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1445 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9914 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7645 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 M CHG 2 1 -1 12 1 M END > 163117 > 19710-01-1 > [BH4-].CCCCCCCCCCCCCCCC[N+](C)(C)C > fb2b789d26cd2087 $$$$ 163118 ROtclserve11150011282D 0 0.00000 0.000001094964 22 21 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 163118 > NC(=O)C[CH](NC(=O)CCl)C(O)=O > 8635ad771ff2dfcd $$$$ 163119 ROtclserve11150011282D 0 0.00000 0.000001094986 35 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 12 19 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 163119 > 82784-65-4 > OC(=O)[CH](CC1=CC=CC=C1)NC(=O)CNC(=O)CCl > c64811093bcc1ba3 $$$$ 163120 ROtclserve11150011282D 0 0.00000 0.000001095009 27 26 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 163120 > CCC[CH](NC(=O)[CH](C)Br)C(O)=O > 9c49aedf4fa79f61 $$$$ 163121 ROtclserve11150011282D 0 0.00000 0.000001095016 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 13 16 2 0 0 0 0 2 17 1 0 0 0 0 12 15 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 163121 > C[CH](Br)C(=O)N[CH](CC1=CC=CC=C1)C(O)=O > d88c0fea0c7aa8fb $$$$ 163122 ROtclserve11150011282D 0 0.00000 0.000001095038 22 21 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 9 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 163122 > C[CH](Br)C(=O)N[CH](CO)C(O)=O > 1d5c0abc86aff5fd $$$$ 163123 ROtclserve11150011282D 0 0.00000 0.000001095063 17 16 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 163123 > 15059-25-3 > NC(=O)NC(=O)C=CC(O)=O > bbcadcc6fcc0db77 $$$$ 163124 ROtclserve11150011282D 0 0.00000 0.000001095065 139138 0 0 0 0 0 0 0 0 1 V2000 26.2487 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3827 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.5167 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7846 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9808 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4449 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3109 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1769 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0429 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7750 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5070 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3731 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2391 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7118 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8458 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2477 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2477 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5947 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9933 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3793 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5822 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.4483 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2453 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1113 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3143 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1803 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9774 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.8434 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0463 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9124 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7094 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5754 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7784 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.6444 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4415 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3075 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5104 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3765 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1735 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0395 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2425 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1085 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9056 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7716 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9745 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.9291 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.7760 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.5491 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 2 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 26 41 1 0 0 0 0 22 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 3 53 1 0 0 0 0 4 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 17 75 1 0 0 0 0 17 76 1 0 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 19 79 1 0 0 0 0 19 80 1 0 0 0 0 20 81 1 0 0 0 0 20 82 1 0 0 0 0 21 83 1 0 0 0 0 21 84 1 0 0 0 0 22 85 1 0 0 0 0 22 86 1 0 0 0 0 24 87 1 0 0 0 0 25 88 1 0 0 0 0 25 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 0 0 0 0 29 96 1 0 0 0 0 30 97 1 0 0 0 0 30 98 1 0 0 0 0 31 99 1 0 0 0 0 31100 1 0 0 0 0 32101 1 0 0 0 0 32102 1 0 0 0 0 33103 1 0 0 0 0 33104 1 0 0 0 0 34105 1 0 0 0 0 34106 1 0 0 0 0 35107 1 0 0 0 0 35108 1 0 0 0 0 36109 1 0 0 0 0 36110 1 0 0 0 0 37111 1 0 0 0 0 37112 1 0 0 0 0 38113 1 0 0 0 0 38114 1 0 0 0 0 39115 1 0 0 0 0 39116 1 0 0 0 0 40117 1 0 0 0 0 40118 1 0 0 0 0 40119 1 0 0 0 0 41120 1 0 0 0 0 42121 1 0 0 0 0 42122 1 0 0 0 0 43123 1 0 0 0 0 43124 1 0 0 0 0 44125 1 0 0 0 0 44126 1 0 0 0 0 45127 1 0 0 0 0 45128 1 0 0 0 0 46129 1 0 0 0 0 46130 1 0 0 0 0 47131 1 0 0 0 0 47132 1 0 0 0 0 48133 1 0 0 0 0 48134 1 0 0 0 0 49135 1 0 0 0 0 49136 1 0 0 0 0 50137 1 0 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 M END > 163124 > CCCCCCCCCCCCCCCCCCCCCCCC[CH](O)C(=O)N[CH](CO)[CH](O)[CH](O)CCCCCCCCCCCCCC > d148783dab07ef38 $$$$ 163125 ROtclserve11150011282D 0 0.00000 0.000001095067 31 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 163125 > CC(C)[CH](NC(=O)CNC(=O)CCl)C(O)=O > 7a8e763c064b9312 $$$$ 163126 ROtclserve11150011282D 0 0.00000 0.000001095080 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 163126 > 2576-68-3 > CC(C)C[CH](NC(=O)CCl)C(=O)NCC(O)=O > 67e24354f272dc5f $$$$ 163127 ROtclserve11150011282D 0 0.00000 0.000001095105 19 18 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 163127 > 80174-65-8 > OC[CH](NC(=O)CCl)C(O)=O > e761b43861b77ee3 $$$$ 163128 ROtclserve11150011282D 0 0.00000 0.000001095130 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 163128 > 5397-64-8 > OC1=CC(=C(O)N=N1)Cl > ca1287ba69979831 $$$$ 163129 ROtclserve11150011282D 0 0.00000 0.000001095131 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 163129 > 80269-97-2 > COC1=CC(=C(C=C1)C(=O)CCCCl)OC > f5ddb5866da331be $$$$ 163130 ROtclserve11150011282D 0 0.00000 0.000001095156 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 163130 > 74298-65-0 > CC1=CC(=C(C=C1)C(=O)CCCCl)C > 8c0cece41235acee $$$$ 163131 ROtclserve11150011282D 0 0.00000 0.000001095181 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 163131 > 71526-84-6 > CC1=CC(=C(C)C=C1)C(=O)CCCCl > 4c60adf43ed0579e $$$$ 163132 ROtclserve11150011282D 0 0.00000 0.000001095206 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 163132 > 74298-66-1 > CC1=C(C)C=C(C=C1)C(=O)CCCCl > e6b33c083932fe35 $$$$ 163133 ROtclserve11150011282D 0 0.00000 0.000001095231 22 23 0 0 0 0 0 0 0 0 2 V2000 2.0000 2.5223 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.0223 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.0123 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4746 -2.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -2.5023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9777 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M CHG 4 1 -1 2 1 8 1 10 -1 M END > 163133 > 63921-08-4 > [O-][N+](=O)C1=C2C=CC=C(C2=C(Cl)C=C1)[N+]([O-])=O > 26f96948d4046df0 $$$$ 163134 ROtclserve11150011282D 0 0.00000 0.000001095233 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 163134 > 71526-83-5 > CCC1=CC=C(C=C1)C(=O)CCCCl > 0a2a2efb9131c954 $$$$ 163135 ROtclserve11150011282D 0 0.00000 0.000001095258 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 163135 > 22727-18-0 > CCSC1=NC(=CC(=N1)Cl)C > 339eae170fad33d1 $$$$ 163136 ROtclserve11150011282D 0 0.00000 0.000001095260 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 163136 > 70289-38-2 > CC(C)C1=CC=C(C=C1)C(=O)CCCCl > 6c011b44086e6946 $$$$ 163137 ROtclserve11150011282D 0 0.00000 0.000001095285 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 163137 > 38425-26-2 > CC1=CC=C(C=C1)C(=O)CCCCl > 72497192a17e00bd $$$$ 163138 ROtclserve11150011282D 0 0.00000 0.000001095309 24 23 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 7 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 163138 > 52574-83-1 > CC(C)[CH](Br)C(=O)NCC(O)=O > fcbcfc9d60103722 $$$$ 163139 ROtclserve11150011282D 0 0.00000 0.000001095334 32 33 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 7 1 11 -1 M END > 163139 > CC1=C(NS(=O)(=O)C2=CC=CC=C2)C=C(Cl)C(=C1)[N+]([O-])=O > f93055586ffbb568 $$$$ 163140 ROtclserve11150011282D 0 0.00000 0.000001095343 20 19 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 163140 > C[CH](CCl)CSC(C)=O > f4dd128dd315b89d $$$$ 163141 ROtclserve11150011282D 0 0.00000 0.000001095365 17 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 2 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 163141 > 13012-54-9 > CC(=O)SCCCCl > dbb886d6263f16ba $$$$ 163143 ROtclserve11150011282D 0 0.00000 0.000001095386 18 19 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 11 12 3 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 163143 > 42382-92-3 > O=C1C(C#N)C(=O)C2=C1C=CC=C2 > 0af40ae201978989 $$$$ 163144 ROtclserve11150011282D 0 0.00000 0.000001095388 25 26 0 0 0 0 0 0 0 0 1 V2000 5.9674 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -0.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 3 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 163144 > NC(=O)C(=CC1=CNC2=C1C=CC=C2)C#N > bb01c0973b947ff7 $$$$ 163145 ROtclserve11150011282D 0 0.00000 0.000001095392 19 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 163145 > 55682-11-6 > CC(=O)OC1=CC(=CC=C1)C#N > f1460ff5937fd8ad $$$$ 163146 ROtclserve11150011282D 0 0.00000 0.000001095394 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7568 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 0.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -1.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -0.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 0.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 -1.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 163146 > NC(=O)NC1CCCCCC1 > 219f30476b48ab1e $$$$ 163147 ROtclserve11150011282D 0 0.00000 0.000001095403 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 163147 > 53153-77-8 > CCC(C#N)=C1CCCCC1 > c2ceb0d551a52247 $$$$ 163148 ROtclserve11150011282D 0 0.00000 0.000001095406 30 30 0 0 0 0 0 0 0 0 1 V2000 4.2304 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -0.6533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 1.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 -0.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -1.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 1.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -1.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -1.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 4 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > 163148 > 2191-67-5 > NC(=O)NC1CCCCCCC1 > 5913ebf453b4b095 $$$$ 163149 ROtclserve11150011282D 0 0.00000 0.000001095421 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 163149 > CN(C1CCCC1)C(N)=O > 8d0f56d15a7ab558 $$$$ 163150 ROtclserve11150011282D 0 0.00000 0.000001095426 21 21 0 0 0 0 0 0 0 0 1 V2000 3.6750 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 163150 > 1194-06-5 > NC(=O)NC1CCCC1 > e09539f895743339 $$$$ 163151 ROtclserve11150011282D 0 0.00000 0.000001095431 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 2.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 163151 > 78987-81-2 > CC1=CC(=C(C)C=C1)[CH](O)C2CC2 > 33732aebf6c61399 $$$$ 163152 ROtclserve11150011282D 0 0.00000 0.000001095451 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 1.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 3.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 3.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 1.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 163152 > 75024-29-2 > CC(C)C1=CC=C(C=C1)[CH](O)C2CC2 > b00b457004f0b797 $$$$ 163153 ROtclserve11150011282D 0 0.00000 0.000001095476 31 31 0 0 0 0 0 0 0 0 1 V2000 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 163153 > 22304-78-5 > CC1=C(OCC=C)C=CC=C1OCC=C > a91c4a9cf31d18e4 $$$$ 163154 ROtclserve11150011282D 0 0.00000 0.000001095481 40 41 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 163154 > 92-22-8 > CCOC1=CC(=C(OCC)C=C1)NC(=O)C2=CC=CC=C2 > cf46593c8129da7c $$$$ 163155 ROtclserve11150011282D 0 0.00000 0.000001095505 47 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 163155 > CCN(CC)C(C(=O)NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2 > 1115ac6c31648fa2 $$$$ 163156 ROtclserve11150011282D 0 0.00000 0.000001095515 37 37 0 0 0 0 0 0 0 0 1 V2000 3.6340 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 163156 > CCOC(=O)[C](NC(=O)C1=CC=CC=C1)(OCC)C=O > 9a13fc583a4d0f26 $$$$ 163157 ROtclserve11150011282D 0 0.00000 0.000001095530 30 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 163157 > OC(=O)[CH](CSSC[CH](NC=O)C(O)=O)NC=O > 7eba9c10f2d87ce2 $$$$ 163158 ROtclserve11150011282D 0 0.00000 0.000001095550 19 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 3 10 1 0 0 0 0 1 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 163158 > CC1=CC(=C2C(=O)NNC2=N1)O > 1bef36adb26964e9 $$$$ 163159 ROtclserve11150011282D 0 0.00000 0.000001095551 20 19 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 3 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 163159 > 13989-82-7 > CN(C)CCCC#N > 3a5f931896df271e $$$$ 163160 ROtclserve11150011282D 0 0.00000 0.000001095568 27 28 0 0 0 0 0 0 0 0 1 V2000 5.8550 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.8638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 163160 > CC1=CC2=C(C=C1C)N(CC(O)=O)C=N2 > f2018c5d777a6503 $$$$ 163161 ROtclserve11150011282D 0 0.00000 0.000001095578 35 37 0 0 0 0 0 0 0 0 1 V2000 5.1871 0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.7112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9581 3.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 0.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 163161 > CC1=CC2=C(C=C1C)N(C=N2)C(=O)NC3=CC=CC=C3 > b082c8dc184b4c0f $$$$ 163162 ROtclserve11150011282D 0 0.00000 0.000001095580 25 26 0 0 0 0 0 0 0 0 1 V2000 6.8335 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 1.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 163162 > 19539-34-5 > CC1=CC2=C(C=C1C)N(CO)C=N2 > a3ebe6d63d2a89c8 $$$$ 163163 ROtclserve11150011282D 0 0.00000 0.000001095585 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 163163 > 15880-03-2 > CC1=CC(=C(C=C1)C(=O)CCC(O)=O)C > 924ce5f5937e0655 $$$$ 163164 ROtclserve11150011282D 0 0.00000 0.000001095610 29 28 0 0 0 0 0 0 0 0 1 V2000 4.2321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 163164 > COC(=O)[CH](C)C[C](C)(OC)C=O > 17bcd05822d8d150 $$$$ 163165 ROtclserve11150011282D 0 0.00000 0.000001095612 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 163165 > 2033-30-9 > CC1=CC2=C(NC(=O)N2)C=C1C > 2bcbea879538e683 $$$$ 163166 ROtclserve11150011282D 0 0.00000 0.000001095613 24 23 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 163166 > CC1=CC(=NC(=N1)S)C.OS(O)(=O)=O > 10169a3666842f77 $$$$ 163167 ROtclserve11150011282D 0 0.00000 0.000001095614 25 26 0 0 0 0 0 0 0 0 1 V2000 7.6279 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -1.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -0.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 163167 > 35190-53-5 > CSC1=NC2=CC(=C(C)C=C2N1)C > f8944066cd0112c3 $$$$ 163168 ROtclserve11150011282D 0 0.00000 0.000001095616 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 163168 > 63295-51-2 > C[CH](O)CN1C[CH](C)O[CH](C)C1 > c7a71530f58e2478 $$$$ 163169 ROtclserve11150011282D 0 0.00000 0.000001095638 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 163169 > 84145-73-3 > C[CH]1CN(CCC#N)C[CH](C)O1 > 653183fcfb929eaa $$$$ 163170 ROtclserve11150011282D 0 0.00000 0.000001095663 26 27 0 0 0 0 0 0 0 0 1 V2000 5.5201 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 163170 > 83-24-9 > CC1=CC=C(C)N1C2=CC=CC=C2 > f5e25c880d07ab70 $$$$ 163171 ROtclserve11150011282D 0 0.00000 0.000001095664 31 32 0 0 0 0 0 0 0 0 1 V2000 7.1441 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3367 2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5548 2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 163171 > 53955-22-9 > CCCC1=C(C)NC2=C1C=C(C)C=C2 > 453081e27a69c75c $$$$ 163172 ROtclserve11150011282D 0 0.00000 0.000001095675 38 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 163172 > 32280-53-8 > CC(=O)NCC1=CC(=C(C)C=C1C)CNC(C)=O > 7db6419c542b1239 $$$$ 163173 ROtclserve11150011282D 0 0.00000 0.000001095700 27 28 0 0 0 0 0 0 0 0 1 V2000 6.7619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 163173 > 80357-74-0 > OC(=O)CCCSC1=NC2=CC=CC=C2S1 > 51992d489d81f7f6 $$$$ 163174 ROtclserve11150011282D 0 0.00000 0.000001095725 24 24 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 4 1 -1 2 1 15 1 17 -1 M END > 163174 > 74367-79-6 > NC(=O)NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O > b4132c8d72d26a32 $$$$ 163175 ROtclserve11150011282D 0 0.00000 0.000001095727 38 39 0 0 0 0 0 0 0 0 2 V2000 9.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 13 27 1 0 0 0 0 2 28 1 0 0 0 0 16 20 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 20 34 1 0 0 0 0 23 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 M CHG 4 10 1 12 -1 21 1 25 -1 M END > 163175 > 3709-43-1 > OS(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O > 6db04fdefd88fad2 $$$$ 163176 ROtclserve11150011282D 0 0.00000 0.000001095738 39 40 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 163176 > 92758-81-1 > CC1=CC[CH](CC1)C(C)(C)C2=CC=C(O)C=C2 > c8d007415c36fcc6 $$$$ 163177 ROtclserve11150011282D 0 0.00000 0.000001095739 42 46 0 0 0 0 0 0 0 0 1 V2000 6.3961 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1441 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 1.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -3.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 0.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5843 2.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 3.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 2.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 3.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 2.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 8 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 163177 > 10322-25-5 > C1=CC=C(C=C1)C2=C(N=C3C(=N2)C=CC4=C3C=CC=C4)C5=CC=CC=C5 > 0e4e4f661d112d28 $$$$ 163178 ROtclserve11150011282D 0 0.00000 0.000001095741 35 37 0 0 0 0 0 0 0 0 1 V2000 6.3432 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 163178 > 13682-29-6 > CCC1=NC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3 > eb8897236e325a74 $$$$ 163179 ROtclserve11150011282D 0 0.00000 0.000001095752 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163179 > 53663-25-5 > CN[CH](CC1=CC=CC=C1)C2=CC=CC=C2 > ac2a079e1f7fbc35 $$$$ 163276 ROtclserve11150011282D 0 0.00000 0.000001095774 38 40 0 0 0 0 0 0 0 0 1 V2000 6.3432 3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 2.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6797 1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3611 2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 163276 > 13682-25-2 > CC(C)C1=NC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3 > 5aed002fbe2d06e6 $$$$ 163277 ROtclserve11150011282D 0 0.00000 0.000001095784 32 31 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 3 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 163277 > 70288-99-2 > CCCN(CCC)CCCC#N > 1807a8d81c27a151 $$$$ 163278 ROtclserve11150011282D 0 0.00000 0.000001095792 32 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > 163278 > 36388-09-7 > CCCN(CCC)C[CH](C)O > d248d941812b4c8a $$$$ 163279 ROtclserve11150011282D 0 0.00000 0.000001095817 28 27 0 0 0 0 0 0 0 0 1 V2000 4.9641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 9 1 0 0 0 0 2 5 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 163279 > 6884-42-0 > CCCOP(=O)(CCl)OCCC > 58f46dc57334315f $$$$ 163280 ROtclserve11150011282D 0 0.00000 0.000001095836 28 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 163280 > 54576-32-8 > CCSCCCCSCC > 9341f97609020bc7 $$$$ 163281 ROtclserve11150011282D 0 0.00000 0.000001095837 28 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 M END > 163281 > 22037-97-4 > CCCSCCSCCC > acf9c8905ae62640 $$$$ 163282 ROtclserve11150011282D 0 0.00000 0.000001095838 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 163282 > 56348-39-1 > CCCSCCCCSCCC > 4648bd3a207a3195 $$$$ 163283 ROtclserve11150011282D 0 0.00000 0.000001095839 34 34 0 0 0 0 0 0 0 0 1 V2000 5.2721 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9154 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -1.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 2.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 3.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 3.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 0.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 1.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 1.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 0.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -2.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 -3.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -1.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 2.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 2.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 163283 > CC(C)C[C]1(C)N(C=C)C(=O)N(C=C)C1=O > f53db146814d6716 $$$$ 163284 ROtclserve11150011282D 0 0.00000 0.000001095843 49 49 0 0 0 0 0 0 0 0 1 V2000 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 M END > 163284 > 35021-68-2 > CCCCCCCCCCCCOC1=CC=CC=C1 > d781b4223a3a5e24 $$$$ 163285 ROtclserve11150011282D 0 0.00000 0.000001095847 52 52 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 163285 > 53034-97-2 > CCCCCCCCCCCCOC1=CC=C(C)C=C1 > 090d47924c7e6495 $$$$ 163286 ROtclserve11150011282D 0 0.00000 0.000001095851 25 24 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > 163286 > CCOCC[CH](O)CC > 4f6b69d0e9e5293b $$$$ 163287 ROtclserve11150011282D 0 0.00000 0.000001095860 36 37 0 0 0 0 0 0 0 0 2 V2000 7.1962 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 6 22 1 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 1 1 9 -1 M END > 163287 > 74859-51-1 > CCOC1=CC=C(NC2=C(C=CC(=C2)[N+]([O-])=O)C(O)=O)C=C1 > b72ea7d7299cd08c $$$$ 163288 ROtclserve11150011282D 0 0.00000 0.000001095869 38 39 0 0 0 0 0 0 0 0 1 V2000 6.4763 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2598 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1262 -0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -0.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 0.9569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -2.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 -0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3789 -1.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 -0.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7328 -0.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9983 0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5397 2.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0185 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2839 3.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 10 12 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 163288 > 93941-03-8 > CCOC(=O)C(=CC1=CNC2=C1C=C(Br)C=C2)C(=O)OCC > 7bec04ef899f64d5 $$$$ 163289 ROtclserve11150011282D 0 0.00000 0.000001095874 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 163289 > 2572-92-1 > CCOC(=O)CC[C](C)(C#N)C1=CC=CC=C1 > 87a1f45929ff0b34 $$$$ 163290 ROtclserve11150011282D 0 0.00000 0.000001095879 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 163290 > 51632-40-7 > CCOC(=O)[CH](CC)C1=CCCCC1 > f75d9292db4939e2 $$$$ 163291 ROtclserve11150011282D 0 0.00000 0.000001095885 43 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 163291 > 20120-23-4 > CCCCN(CCCC)CCC(=O)OCC > b5a30b58f8b9e7b5 $$$$ 163292 ROtclserve11150011282D 0 0.00000 0.000001095901 31 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 163292 > 5515-83-3 > CCOC(=O)CCN(CC)CC > a1ad8e896ae07ad7 $$$$ 163293 ROtclserve11150011282D 0 0.00000 0.000001095915 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 1.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 2.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 2.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -0.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -0.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 0.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 163293 > 1219-05-2 > CCOC(=O)C1=C(O)N=C2C=C(C)C(=CC2=N1)C > ebfc49e48fd701f5 $$$$ 163294 ROtclserve11150011282D 0 0.00000 0.000001095925 33 34 0 0 0 0 0 0 0 0 1 V2000 5.8550 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -0.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0226 2.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6259 3.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163294 > CCOC(=O)CN1C=NC2=C1C=C(C)C(=C2)C > 8a0f389672538b7f $$$$ 163295 ROtclserve11150011282D 0 0.00000 0.000001095950 37 36 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > 163295 > 42980-55-2 > CCCN(CCC)CCC(=O)OCC > 20c2b430b3582cdf $$$$ 163296 ROtclserve11150011282D 0 0.00000 0.000001095953 34 36 0 0 0 0 0 0 0 0 1 V2000 6.3981 1.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -0.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 -1.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 1.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9723 0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1960 1.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3482 1.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1965 -0.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 163296 > 442-16-0 > CCOC1=CC2=C(N)C3=C(C=C(N)C=C3)N=C2C=C1 > 41eaf89fb71eb248 $$$$ 163297 ROtclserve11150011282D 0 0.00000 0.00000120087 6157-09-1 32 31 0 0 0 0 0 0 0 0 3 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 Zn 0 4 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.7500 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 11 12 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 M CHG 2 13 1 18 -1 M RAD 2 15 2 18 2 M END > 163297 > 6157-09-1 > CCN(CCO)C1=CC=C(C=C1)[N+]#N.Cl[Zn](Cl)[Cl-] > 57c9ac7205540a7f $$$$ 163298 ROtclserve11150011282D 0 0.00000 0.00000120088 6087-59-8 29 28 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 14 15 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 2 1 -1 16 1 M END > 163298 > 6087-59-8 > CCNC1=C(C)C=C(C=C1)[N+]#N.F[B-](F)(F)F > b72312d94842c60f $$$$ 163299 ROtclserve11150011282D 0 0.00000 0.000001095963 76 83 0 0 0 0 0 0 0 0 1 V2000 10.6766 1.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 -2.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5254 -1.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4692 -1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4692 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5254 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1801 4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 4.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 5.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9968 6.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9365 5.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9281 4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 4.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9722 3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8324 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5182 -2.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0049 -1.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0049 0.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5182 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -6.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 6.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 6.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4746 6.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4614 4.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 30 40 1 0 0 0 0 40 41 2 0 0 0 0 27 41 1 0 0 0 0 29 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 28 50 1 0 0 0 0 50 51 2 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 17 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 31 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 45 73 1 0 0 0 0 46 74 1 0 0 0 0 47 75 1 0 0 0 0 48 76 1 0 0 0 0 M END > 163299 > 128-79-0 > O=C(NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC4=C5C(=O)C6=CC=CC=C6C(=O)C5=C(NC(=O)C7=CC=CC=C7)C=C4)C=C1)C8=CC=CC=C8 > 703c48011758b235 $$$$ 163300 ROtclserve11150011282D 0 0.00000 0.000001095971 76 83 0 0 0 0 0 0 0 0 1 V2000 12.6408 -3.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6524 -2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7584 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7584 -1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0264 -1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0264 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 -2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 -2.7435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2943 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4193 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4153 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3443 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2902 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 3.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 -2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 -2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -3.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0264 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 0.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0264 1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 3.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0264 3.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 3.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6524 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6408 0.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5585 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5585 -2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4896 -2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4334 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4334 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4896 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4895 -0.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 -3.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 -3.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -3.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8247 -0.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 0.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 4.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 3.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 1.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -0.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -2.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -3.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4294 0.5665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4294 1.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4294 3.5665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0264 4.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6234 3.5665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6234 1.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4824 -3.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9691 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9691 -0.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4824 -0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 18 32 1 0 0 0 0 32 33 1 0 0 0 0 12 33 1 0 0 0 0 33 34 2 0 0 0 0 5 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 4 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 2 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 6 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 11 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 20 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 35 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 48 73 1 0 0 0 0 49 74 1 0 0 0 0 50 75 1 0 0 0 0 51 76 1 0 0 0 0 M END > 163300 > O=C(NC1=C2C(=O)C3=C(C=C(NC4=CC5=C(C(=O)C6=C(C=CC=C6)C5=O)C(=C4)NC(=O)C7=CC=CC=C7)C=C3)C(=O)C2=CC=C1)C8=CC=CC=C8 > 3bad67f128250b82 $$$$ 163301 ROtclserve11150011282D 0 0.00000 0.000001095979 45 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 11 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 163301 > N[CH](CCC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 > 275fe0d52221fd1e $$$$ 163302 ROtclserve11150011282D 0 0.00000 0.000001096004 38 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 M END > 163302 > 2109-64-0 > CCCCN(CCCC)C[CH](C)O > 80fb58b496c214e2 $$$$ 163303 ROtclserve11150011282D 0 0.00000 0.00000120093 7128-68-9 35 33 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 As 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M RAD 1 1 2 M END > 163303 > 7128-68-9 > CCCCNCCCC.F[As](F)(F)(F)(F)F > 58bc09cc8e85338d $$$$ 163304 ROtclserve11150011282D 0 0.00000 0.00000120094 5338-72-7 35 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 163304 > 5338-72-7 > CCCCNCCCC.F[Si](F)(F)(F)(F)F > d04fbcbf6681921c $$$$ 163305 ROtclserve11150011282D 0 0.00000 0.000001096015 40 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 163305 > 23959-95-7 > CCCCOC(=O)CSSCC(=O)OCCCC > 7797f86125b64921 $$$$ 163306 ROtclserve11150011282D 0 0.00000 0.000001096040 113112 0 0 0 0 0 0 0 0 1 V2000 14.9904 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4904 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4904 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0154 2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0154 2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4653 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4653 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0154 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0154 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9653 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9653 -2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5154 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5154 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9653 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9653 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7812 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7162 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5133 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2908 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6708 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 32 93 1 0 0 0 0 32 94 1 0 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 34 97 1 0 0 0 0 34 98 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 38105 1 0 0 0 0 38106 1 0 0 0 0 39107 1 0 0 0 0 39108 1 0 0 0 0 40109 1 0 0 0 0 40110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 M END > 163306 > 28660-67-5 > CCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCCCC > be143534b71f3737 $$$$ 163307 ROtclserve11150011282D 0 0.00000 0.000001096041 49 48 0 0 0 0 0 0 0 0 1 V2000 5.8301 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > 163307 > CCOC(=O)NC(C)(C)CN(C(=O)OCC)C(C)(C)CO > 312981cb8780d546 $$$$ 163308 ROtclserve11150011282D 0 0.00000 0.000001096042 45 44 0 0 0 0 0 0 0 0 1 V2000 6.6962 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 M END > 163308 > CCOC(=O)NC(C)(C)CN(C(C)C)C(=O)OCC > a663afd13bbdd9ed $$$$ 163309 ROtclserve11150011282D 0 0.00000 0.000001096043 46 46 0 0 0 0 0 0 0 0 1 V2000 7.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 163309 > CCOC(=O)NC(C)(C)CN(C(=O)OCC)C1=CC=CC=C1 > 02ab1fd244e06854 $$$$ 163310 ROtclserve11150011282D 0 0.00000 0.000001096046 58 59 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 22 31 2 0 0 0 0 12 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 163310 > OC(=O)[CH](CSSC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O)NC(=O)OCC2=CC=CC=C2 > 8358671f25249075 $$$$ 163311 ROtclserve11150011282D 0 0.00000 0.000001096070 32 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 163311 > 579-51-1 > OC[CH](NC(=O)C(Cl)Cl)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O > 3e882c9aca05eac6 $$$$ 163312 ROtclserve11150011282D 0 0.00000 0.000001096081 17 17 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 3 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 10 -1 M END > 163312 > 1930-71-8 > [O-][N+](=O)C1=CC(=C(Cl)C(=C1Cl)[N+]([O-])=O)C#N > 34f962ec410aa916 $$$$ 163313 ROtclserve11150011282D 0 0.00000 0.000001096088 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 163313 > 31610-09-0 > CCOC(=O)C1=C2C=C(O)C=CC2=NC=C1 > 62bdd2164d2b0f93 $$$$ 163314 ROtclserve11150011282D 0 0.00000 0.000001096098 18 17 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 163314 > 5145-99-3 > CCSC(C)C > 9619ce3bf5c60626 $$$$ 163315 ROtclserve11150011282D 0 0.00000 0.000001096107 29 29 0 0 0 0 0 0 0 0 1 V2000 4.2321 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 163315 > 115-56-0 > CCC1(CC(C)=C)C(=O)NC(=S)NC1=O > 2a1c50a4bd4b507f $$$$ 163316 ROtclserve11150011282D 0 0.00000 0.000001096120 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 163316 > 58530-15-7 > CCOCC1=C2C=CC=CC2=CC=C1 > 1e45daef45925fe0 $$$$ 163317 ROtclserve11150011282D 0 0.00000 0.000001096141 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 3 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 163317 > 15106-65-7 > CCOC(=O)[CH](N=NC1=CC=CC=C1)C#N > 00e6d38d3fd9a00e $$$$ 163318 ROtclserve11150011282D 0 0.00000 0.000001096166 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 163318 > 10031-93-3 > CCOC(=O)CCCC1=CC=CC=C1 > 543a49f322d3fe4a $$$$ 163319 ROtclserve11150011282D 0 0.00000 0.000001096171 18 17 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 163319 > 4110-50-3 > CCCSCC > f0f20c5bbd787d83 $$$$ 163320 ROtclserve11150011282D 0 0.00000 0.000001096196 42 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 163320 > 968-39-8 > CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 7df81a91b0b3c938 $$$$ 163321 ROtclserve11150011282D 0 0.00000 0.00000120111 78-73-9 27 25 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5201 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3671 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M CHG 1 6 1 M END > 163321 > 78-73-9 > C[N+](C)(C)CCO.OC(O)=O > 8c3ac19425c61e7c $$$$ 163322 ROtclserve11150011282D 0 0.00000 0.000001096205 30 29 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > 163322 > 140-82-9 > CCN(CC)CCOCCO > 11543569efce4b25 $$$$ 163323 ROtclserve11150011282D 0 0.00000 0.000001096210 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 163323 > OC(=O)[CH](CC1=CC=C(O)C=C1)NC=O > 4cdfd919ced3e62c $$$$ 163324 ROtclserve11150011282D 0 0.00000 0.000001096235 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 12 19 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 163324 > NCC(=O)NCC(=O)N[CH](CC1=CC=CC=C1)C(O)=O > 25042c17f6610165 $$$$ 163325 ROtclserve11150011282D 0 0.00000 0.000001096258 33 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163325 > 20274-89-9 > CC(C)[CH](NC(=O)CNC(=O)CN)C(O)=O > fdcbcc19026d31e2 $$$$ 163326 ROtclserve11150011282D 0 0.00000 0.000001096283 21 20 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 163326 > 2789-31-3 > NCC(=O)N[CH](CO)C(O)=O > fa343f492e18954f $$$$ 163327 ROtclserve11150011282D 0 0.00000 0.000001096308 26 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 163327 > 1963-21-9 > CC(C)[CH](NC(=O)CN)C(O)=O > 8a0294655c4c2d59 $$$$ 163328 ROtclserve11150011282D 0 0.00000 0.000001096333 14 13 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 M END > 163328 > 335-44-4 > FC(F)(F)[C](F)(Cl)C(Cl)(Cl)C(F)(F)F > 6c365b7ed90aaec2 $$$$ 163329 ROtclserve11150011282D 0 0.00000 0.000001096335 22 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > 163329 > 3521-91-3 > CCC[CH](O)CC=C > 707ab15ae44c3148 $$$$ 163331 ROtclserve11150011282D 0 0.00000 0.000001096345 30 30 0 0 0 0 0 0 0 0 1 V2000 5.1906 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.5617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1906 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -1.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 0.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 -1.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > 163331 > 77883-50-2 > C[CH](O)CN1CCCCCC1 > 4aa20f89823044fc $$$$ 163332 ROtclserve11150011282D 0 0.00000 0.000001096357 31 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 163332 > 3144-54-5 > CCCCCC(=O)C1=C(O)C=C(O)C=C1 > 9c0e4f6c25138a6b $$$$ 163333 ROtclserve11150011282D 0 0.00000 0.000001096381 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 163333 > 2245-53-6 > OC(=O)COC1=CC=C(OCC(O)=O)C=C1 > 295dc7a49f4c0646 $$$$ 163334 ROtclserve11150011282D 0 0.00000 0.000001096386 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 12 15 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 163334 > OC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O > 4f26a97cd7eab2fb $$$$ 163335 ROtclserve11150011282D 0 0.00000 0.000001096394 19 18 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 163335 > 31465-25-5 > OCCCCS(O)(=O)=O > 2845c63548ff7db9 $$$$ 163336 ROtclserve11150011282D 0 0.00000 0.000001096419 17 17 0 0 0 0 0 0 0 0 1 V2000 3.9021 -1.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -0.6581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 1.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -1.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 0.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 6 10 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 163336 > OC(=O)CC1=C(O)NC(=N)S1 > fd42d80c8cf7d81d $$$$ 163337 ROtclserve11150011282D 0 0.00000 0.000001096430 56 59 0 0 0 0 0 0 0 0 1 V2000 5.6228 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -0.4720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 0.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 -0.4652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 0.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2572 1.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2572 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4926 2.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 3.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7870 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 1.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6717 -2.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 0.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 -3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 0.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -0.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -0.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 2.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 2.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 2.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6204 1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0992 2.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3647 3.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 -0.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 -0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7897 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -1.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -2.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -2.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -2.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -0.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 0.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -3.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 -3.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 -3.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 17 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 163337 > CC(=O)C1=CC[CH]2[CH]3CC(=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C)C > 65a91dc1f5bfa5e3 $$$$ 163338 ROtclserve11150011282D 0 0.00000 0.000001096432 16 16 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M CHG 1 4 1 M END > 163338 > 31034-86-3 > C[N+]1=CC=CC(=C1)O > bf31f1201a78dab5 $$$$ 163339 ROtclserve11150011282D 0 0.00000 0.000001096434 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 163339 > 10441-45-9 > OC(=O)CC1=C2C=CC=CC2=CC=C1O > 8961aa32b764a348 $$$$ 163340 ROtclserve11150011282D 0 0.00000 0.000001096455 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 163340 > 17362-17-3 > OC1=CC=C(CCC#N)C=C1 > 7356b1fb810152d7 $$$$ 163341 ROtclserve11150011282D 0 0.00000 0.000001096467 22 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 163341 > 1698-54-0 > O=C1NN(C(=O)C=C1)C2=CC=CC=C2 > 34d0b6fcc6887625 $$$$ 163342 ROtclserve11150011282D 0 0.00000 0.000001096468 44 46 0 0 0 0 0 0 0 0 1 V2000 2.5000 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -4.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -4.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 0.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 5.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 5.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 0.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 2 15 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 163342 > 83863-40-5 > CC1=CC=C(C=C1)S(=O)(=O)N2CCC(O)(CC2)C3=CC=CC=C3 > ceadc9368c4c491b $$$$ 163343 ROtclserve11150011282D 0 0.00000 0.000001096492 31 32 0 0 0 0 0 0 0 0 1 V2000 2.4158 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1100 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -1.8038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -1.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -0.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -1.3865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 0.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 1.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 -2.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -3.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 -2.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1901 -0.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5012 0.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6814 0.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 163343 > 603-00-9 > C[CH](O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C > 4b3a3cc655ffa57b $$$$ 163344 ROtclserve11150011282D 0 0.00000 0.00000120133 999-99-9 23 24 0 0 0 0 0 0 0 0 2 V2000 6.3465 -1.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -1.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 -1.7558 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 10 12 1 0 0 0 0 13 15 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 4 -1 16 1 M END > 163344 > 999-99-9 > OC1=C(C=CC2=C(C=CC=C12)S([O-])(=O)=O)[N+]#N > afb8af694dfa065b $$$$ 163345 ROtclserve11150011282D 0 0.00000 0.00000120134 999-99-9 23 24 0 0 0 0 0 0 0 0 2 V2000 4.5981 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 3 0 0 0 0 10 11 1 0 0 0 0 13 16 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 M CHG 2 4 -1 15 1 M END > 163345 > 999-99-9 > OC1=CC(=C2C=CC=CC2=C1[N+]#N)S([O-])(=O)=O > a1683c7dd6362908 $$$$ 163346 ROtclserve11150011282D 0 0.00000 0.000001096508 36 39 0 0 0 0 0 0 0 0 1 V2000 5.9674 -0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 3.2415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.2415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 4.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7825 3.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7825 1.6267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3747 3.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 2.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 163346 > 1233-49-4 > N1C=C(C=NN=CC2=CNC3=C2C=CC=C3)C4=C1C=CC=C4 > 7f66a1c6a759f5a2 $$$$ 163347 ROtclserve11150011282D 0 0.00000 0.000001096509 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 1 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163347 > 92018-48-9 > CC(C)CCOC(=O)[CH](Br)C1=CC=CC=C1 > 3323215b1399c3bf $$$$ 163348 ROtclserve11150011282D 0 0.00000 0.000001096519 21 20 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 163348 > 13286-90-3 > CSCCC(C)C > 19147cba47121d8f $$$$ 163349 ROtclserve11150011282D 0 0.00000 0.000001096531 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 163349 > 768-49-0 > CC(C)=CC1=CC=CC=C1 > 4080783c22c86ea0 $$$$ 163350 ROtclserve11150011282D 0 0.00000 0.000001096533 36 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 163350 > CC(C)CCC(COC(C)=O)=C(C)C > 54595b4dfdd44b1c $$$$ 163351 ROtclserve11150011282D 0 0.00000 0.000001096536 29 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 163351 > 58978-17-9 > CC(C)CCC(C=O)=C(C)C > 38471f0a23870f88 $$$$ 163352 ROtclserve11150011282D 0 0.00000 0.000001096550 20 20 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9511 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 2.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 163352 > 16935-34-5 > CC(C)[CH]1NC(=O)NC1=O > 046e0e2f92c89deb $$$$ 163353 ROtclserve11150011282D 0 0.00000 0.000001096556 30 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 163353 > 121-28-8 > CC(C)NCC(=O)C1=CC(=C(O)C=C1)O > 1d9d173124775abd $$$$ 163354 ROtclserve11150011282D 0 0.00000 0.000001096581 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 163354 > CSC1=NC(=CC(=N1)SC(N)=N)C > fa299669a4ff26be $$$$ 163355 ROtclserve11150011282D 0 0.00000 0.000001096590 35 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 163355 > CC(C)C[CH](N)C(=O)OCC1=CC=CC=C1 > ad80fef3fa42b94c $$$$ 163356 ROtclserve11150011282D 0 0.00000 0.000001096603 49 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 15 22 2 0 0 0 0 12 23 2 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 163356 > CC(C)C[CH](N)C(=O)NCC(=O)N[CH](CC1=CC=CC=C1)C(O)=O > 6e3ce885f4e46adb $$$$ 163357 ROtclserve11150011282D 0 0.00000 0.000001096628 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 163357 > 23886-71-7 > COC1=CC=C(C=C1)C(=O)C2=CC=C(C)C=C2 > 267e46482a7863de $$$$ 163358 ROtclserve11150011282D 0 0.00000 0.000001096629 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 163358 > 83898-16-2 > COC1=CC=C(C=C1)[CH](N2CCOCC2)C(N)=O > 87d50e43f6d4a612 $$$$ 163359 ROtclserve11150011282D 0 0.00000 0.000001096644 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 163359 > 15190-13-3 > COC1=CC=C(C=C1)[CH](C#N)N2CCOCC2 > b326c2bbeab66540 $$$$ 163360 ROtclserve11150011282D 0 0.00000 0.000001096662 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 163360 > 2605-18-7 > COC1=CC=C(C=C1)[CH](C)C2=CC=CC=C2 > 5f92c6ea5a079f40 $$$$ 163361 ROtclserve11150011282D 0 0.00000 0.000001096683 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 163361 > 27805-39-6 > COC1=CC=C(C=C1)[CH](O)C2=CC=CC=N2 > c98084c02981fca2 $$$$ 163362 ROtclserve11150011282D 0 0.00000 0.000001096701 35 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 0.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 3.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 163362 > 74467-63-3 > COC1=CC=C(C=C1)[CH](N2CCCC2)C(N)=O > 4a0cf9b3c5a8c2bd $$$$ 163363 ROtclserve11150011282D 0 0.00000 0.000001096721 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 1.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 3.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 163363 > 15190-12-2 > COC1=CC=C(C=C1)[CH](C#N)N2CCCC2 > ae1db4b695a85c77 $$$$ 163364 ROtclserve11150011282D 0 0.00000 0.000001096739 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 2 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 163364 > 135-92-2 > COC1=C(NC(N)=O)C=CC=C1 > 2d37456337d2ff78 $$$$ 163365 ROtclserve11150011282D 0 0.00000 0.000001096742 33 37 0 0 0 0 0 0 0 0 1 V2000 7.8975 3.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 2.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 0.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -2.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2054 2.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 3.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 3.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 0.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -1.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -2.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1251 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 163365 > 13362-59-9 > CC1=CC2=NC3=C(N=C2C=C1)C4=CC=CC5=C4C3=CC=C5 > f3c2ff61c600e2a6 $$$$ 163366 ROtclserve11150011282D 0 0.00000 0.000001096743 13 12 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 2 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > 163366 > 4786-19-0 > CC(=C)CC#N > 8667dd257c0ea778 $$$$ 163367 ROtclserve11150011282D 0 0.00000 0.000001096748 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 3 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 163367 > 3695-84-9 > COC(=O)C(=CC1=CC=CC=C1)C#N > 82294e8cf9f1036a $$$$ 163368 ROtclserve11150011282D 0 0.00000 0.000001096749 27 28 0 0 0 0 0 0 0 0 1 V2000 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -0.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1566 2.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 3.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 3 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 163368 > COC(=O)C(=CC1=CNC2=C1C=CC=C2)C#N > 0144c9e52e8cd76d $$$$ 163369 ROtclserve11150011282D 0 0.00000 0.000001096751 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 163369 > 23573-99-1 > COC(=O)[CH](C)CN1C[CH](C)O[CH](C)C1 > 2133d04f66768310 $$$$ 163370 ROtclserve11150011282D 0 0.00000 0.000001096775 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -1.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 -1.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 -1.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 163370 > 70093-11-7 > COC(=O)C1=CC=C2OC(=O)C=C(C)C2=C1O > 5e30bd7b87b49464 $$$$ 163371 ROtclserve11150011282D 0 0.00000 0.000001096776 41 41 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 163371 > 2563-08-8 > CC1=C(O)C(=CC(=C1)C(C)(C)CC(C)(C)C)O > 32c7a519ddaa335b $$$$ 163372 ROtclserve11150011282D 0 0.00000 0.000001096781 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 163372 > 1128-54-7 > CC1=NN(C=C1)C2=CC=CC=C2 > cb044980eeb0c935 $$$$ 163373 ROtclserve11150011282D 0 0.00000 0.000001096782 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 163373 > 70289-35-9 > CC1=NC(=CC=C1)C=NOCC2=CC=CC=C2 > 2c7cd3827d89f561 $$$$ 163374 ROtclserve11150011282D 0 0.00000 0.000001096807 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5411 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8090 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -0.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 163374 > 37651-59-5 > COC(=O)[CH](C)CN1CCCC1 > acab1a8454066691 $$$$ 163375 ROtclserve11150011282D 0 0.00000 0.000001096832 44 43 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > 163375 > 1731-88-0 > CCCCCCCCCCCCC(=O)OC > 0abb4d8f80a83d4d $$$$ 163376 ROtclserve11150011282D 0 0.00000 0.000001096836 42 44 0 0 0 0 0 0 0 0 1 V2000 5.0000 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 163376 > 83929-37-7 > O=C(N1CCOCC1)C2(CCNCC2)C3=CC=CC=C3 > 33253ddf6401fcca $$$$ 163377 ROtclserve11150011282D 0 0.00000 0.000001096845 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 163377 > 5807-11-4 > N#CCCCN1CCOCC1 > db62d575fe623358 $$$$ 163378 ROtclserve11150011282D 0 0.00000 0.000001096870 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 163378 > 94063-01-1 > N[CH](CCC(=O)NC1=C2C=CC=CC2=CC=C1)C(O)=O > 952c8d57685fc4c3 $$$$ 163379 ROtclserve11150011282D 0 0.00000 0.000001096895 32 36 0 0 0 0 0 0 0 0 2 V2000 7.9014 3.7009 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8975 2.7009 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7616 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 -0.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -1.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 2.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -3.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 0.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -3.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -1.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -0.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 2.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1251 3.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -4.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -4.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -2.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 2 0 0 0 0 5 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 163379 > [O-][N+](=O)C1=CC2=NC3=C(N=C2C=C1)C4=C5C(=CC=C4)C=CC=C35 > 84dc20283e165bf8 $$$$ 163380 ROtclserve11150011282D 0 0.00000 0.000001096896 22 23 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -0.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 0.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 163380 > 881-07-2 > CC1=NC2=C(C=CC=C2C=C1)[N+]([O-])=O > 157a4e775d0b9be8 $$$$ 163381 ROtclserve11150011282D 0 0.00000 0.000001096898 24 25 0 0 0 0 0 0 0 0 1 V2000 3.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 2 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 163381 > 1787-54-8 > OC1=C2C=CC=CC2=C(C=C1N=O)S(O)(=O)=O > de265cacfce31cd7 $$$$ 163382 ROtclserve11150011282D 0 0.00000 0.000001096901 68 68 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 M END > 163382 > 21093-23-2 > CCCCCCCCCCCCCCCCCCC1=C(O)C=C(O)C=C1 > 98c285dac748767f $$$$ 163383 ROtclserve11150011282D 0 0.00000 0.000001096909 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5691 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -2.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 1.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 0.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 163383 > 7757-96-2 > CCCCCCC=C[CH]1CC(=O)OC1=O > b752e752ecd13707 $$$$ 163384 ROtclserve11150011282D 0 0.00000 0.000001096913 36 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 163384 > 70289-27-9 > CCCCCCCCOC1=CC=CC=N1 > f0b37e3b14371e16 $$$$ 163385 ROtclserve11150011282D 0 0.00000 0.000001096914 59 58 0 0 0 0 0 0 0 0 1 V2000 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 10 21 2 0 0 0 0 8 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 M END > 163385 > CCCCCCCCC=CCCCCCCCCOC(N)=O > f96917926e1c50e0 $$$$ 163386 ROtclserve11150011282D 0 0.00000 0.000001096923 20 20 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.1816 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 3.2601 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.9907 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 163386 > 20342-04-5 > CC1=CC(C)(C)[P](Cl)(=O)O1 > 72b5c09e07c4b6a1 $$$$ 163387 ROtclserve11150011282D 0 0.00000 0.000001096926 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8188 -1.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 -0.5334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1881 0.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1328 0.7760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4387 1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1408 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -1.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -1.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 -1.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 1.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 1.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 1.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 2.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 1.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 1.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 1.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 -1.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -1.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -0.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 0.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 163387 > C[CH]1CC[CH]2CC(=O)NC(=O)C[CH]12 > 70078b22e3a577ba $$$$ 163388 ROtclserve11150011282D 0 0.00000 0.000001096950 28 29 0 0 0 0 0 0 0 0 1 V2000 4.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 -1.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 0.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 1.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 1.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 163388 > 86710-07-8 > C=CN1C(=O)NC2(CCCCC2)C1=O > de51f30561c8d44e $$$$ 163389 ROtclserve11150011292D 0 0.00000 0.000001096954 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 163389 > COC(=O)[CH](C)NC(=O)CC1=CC=CC=C1 > 0d8c2546e83a3715 $$$$ 163390 ROtclserve11150011292D 0 0.00000 0.000001096973 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 163390 > 6491-53-8 > N[CH](CC1=CC=CC=C1)C(=O)NCC(O)=O > f97894baf1e377a4 $$$$ 163391 ROtclserve11150011292D 0 0.00000 0.000001096998 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 10 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 163391 > 6491-20-9 > N[CH](CC1=CC=CC=C1)C(=O)NCC(=O)NCC(O)=O > e907f18c3072f8f6 $$$$ 163392 ROtclserve11150011292D 0 0.00000 0.000001097023 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 163392 > 3147-53-3 > OC(=O)C1=CC(=CC=C1O)N=NC2=CC=CC=C2 > a2d3ba67b7b31206 $$$$ 163393 ROtclserve11150011292D 0 0.00000 0.000001097027 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 163393 > 54839-22-4 > ClCCCC(=O)OC1=CC=CC=C1 > d29b0c762db3495c $$$$ 163394 ROtclserve11150011292D 0 0.00000 0.000001097042 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 163394 > 13865-49-1 > C(CC1=CC=CC=C1)SC2=CC=CC=C2 > b65c8e9a275ab1d2 $$$$ 163395 ROtclserve11150011292D 0 0.00000 0.000001097055 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 163395 > 30134-12-4 > C(CSC1=CC=CC=C1)CC2=CC=CC=C2 > 1c405e7156d0280a $$$$ 163396 ROtclserve11150011292D 0 0.00000 0.000001097069 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 2.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 0.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 0.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 163396 > 31788-79-1 > NC(=O)[CH](N1CCCC1)C2=CC=CC=C2 > 9bfe28d4b09995e2 $$$$ 163398 ROtclserve11150011292D 0 0.00000 0.000001097085 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 163398 > 13450-67-4 > C1CCN(CC1)CCC2=CC=NC=C2 > 60dd1b7c0417845c $$$$ 163399 ROtclserve11150011292D 0 0.00000 0.000001097110 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 163399 > 673-33-6 > CC(C)=CN1CCCCC1 > 8eeb4423b8fdd886 $$$$ 163400 ROtclserve11150011292D 0 0.00000 0.000001097116 50 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 163400 > 1843-05-6 > CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O > 7233af39ae1e50da $$$$ 163401 ROtclserve11150011292D 0 0.00000 0.000001097126 23 23 0 0 0 0 0 0 0 0 1 V2000 5.9736 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 0.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 0.7005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 1.2523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 1.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 2.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 163401 > 56624-93-2 > CCOC(=O)C1(C)OCCO1 > ac33c053e84af1dd $$$$ 163402 ROtclserve11150011292D 0 0.00000 0.000001097139 18 18 0 0 0 0 0 0 0 0 1 V2000 4.3913 0.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 1.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 0.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 163402 > CC1(OCCO1)C(N)=O > 413281789f07837b $$$$ 163403 ROtclserve11150011292D 0 0.00000 0.000001097143 27 27 0 0 0 0 0 0 0 0 1 V2000 6.3203 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 0.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 2.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 -1.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 -0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 11 15 1 0 0 0 0 5 12 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 163403 > CCC1=C(C(=O)OC)C(=CO1)C(=O)OC > 5e57927816c46972 $$$$ 163404 ROtclserve11150011292D 0 0.00000 0.000001097163 46 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7679 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7679 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 2.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 2.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 11 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 163404 > CCOC(=O)[CH](CC1=CC=CC=C1)NP(=O)(OCCCl)OCCCl > f2a6620a85f47f39 $$$$ 163405 ROtclserve11150011292D 0 0.00000 0.000001097188 47 47 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5179 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.9821 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 3.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 4.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 3.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 1 5 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 163405 > CCOC(=O)[CH](CC1=CC=C(O)C=C1)NP(=O)(OCCCl)OCCCl > bb738ff54ebd0505 $$$$ 163406 ROtclserve11150011292D 0 0.00000 0.000001097213 37 36 0 0 0 0 0 0 0 0 1 V2000 5.0000 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7522 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 13 19 1 0 0 0 0 1 11 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 163406 > CCOC(=O)[CH](N)CSP(=O)(OCCCl)OCCCl > 59cad3dc29e0b028 $$$$ 163407 ROtclserve11150011292D 0 0.00000 0.000001097236 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 163407 > 29567-83-7 > N[CH](CSCCC1=NC=CC=C1)C(O)=O > 9305515091202320 $$$$ 163408 ROtclserve11150011292D 0 0.00000 0.000001097259 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 163408 > 65322-55-6 > N[CH](CSCCC1=NC2=C(C=CC=C2)C=C1)C(O)=O > 51c60b50e667fce0 $$$$ 163409 ROtclserve11150011292D 0 0.00000 0.000001097275 35 35 0 0 0 0 0 0 0 0 1 V2000 4.0981 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 163409 > CC(C)(SCCC1=NC=CC=C1)[CH](N)C(O)=O > e89abc23d55efce6 $$$$ 163410 ROtclserve11150011292D 0 0.00000 0.000001097288 35 35 0 0 0 0 0 0 0 0 1 V2000 4.0981 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 163410 > CC(C)(SCCC1=CC=NC=C1)[CH](N)C(O)=O > ea51bc2b15cd63d6 $$$$ 163411 ROtclserve11150011292D 0 0.00000 0.000001097305 35 35 0 0 0 0 0 0 0 0 2 V2000 2.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 163411 > CC(C)(SCC1=CC=C(C=C1)[N+]([O-])=O)[CH](N)C(O)=O > 40fdd157407b870a $$$$ 163412 ROtclserve11150011292D 0 0.00000 0.000001097318 38 38 0 0 0 0 0 0 0 0 2 V2000 5.0981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M CHG 2 12 1 17 -1 M END > 163412 > CC(C)(SCCC1=CC=C(C=C1)[N+]([O-])=O)[CH](N)C(O)=O > ef7fd3e27888b23c $$$$ 163413 ROtclserve11150011292D 0 0.00000 0.000001097342 32 32 0 0 0 0 0 0 0 0 2 V2000 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 8 1 13 -1 M END > 163413 > 37591-20-1 > N[CH](CSCCC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O > c1f9ae20984ad7ac $$$$ 163414 ROtclserve11150011292D 0 0.00000 0.000001097354 25 26 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 1 6 1 0 0 0 0 15 16 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M CHG 2 15 1 16 -1 M END > 163414 > 56742-16-6 > NC1=NC(=C(Br)C(=N1)O)C2=CC=C(C=C2)N=[N+]=[N-] > 7bb30ebf4d8829bb $$$$ 163415 ROtclserve11150011292D 0 0.00000 0.000001097356 37 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1019 -0.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9533 -0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7113 -0.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0597 1.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4773 1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6657 1.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 19 21 1 0 0 0 0 4 21 2 0 0 0 0 8 13 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 163415 > 52745-12-7 > NC1=NC(=NC(=N1)C2=C(C=CC=C2)N=NN3CCCC3)N > e022a2db2f8798d9 $$$$ 163416 ROtclserve11150011292D 0 0.00000 0.000001097365 39 40 0 0 0 0 0 0 0 0 1 V2000 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 163416 > 52745-15-0 > CCN(CC)N=NC1=C(C=CC=C1)C2=NC(=NC(=N2)N)N > 87b035622dd39c65 $$$$ 163417 ROtclserve11150011292D 0 0.00000 0.000001097375 38 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 20 22 1 0 0 0 0 4 22 2 0 0 0 0 8 14 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 163417 > 52745-14-9 > NC1=NC(=NC(=N1)C2=C(C=CC=C2)N=NN3CCOCC3)N > 72fd33eaa68849c1 $$$$ 163418 ROtclserve11150011292D 0 0.00000 0.000001097386 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 20 22 1 0 0 0 0 4 22 2 0 0 0 0 8 14 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 163418 > 52745-13-8 > NC1=NC(=NC(=N1)C2=C(C=CC=C2)N=NN3CCCCC3)N > c6ee9f45700126c9 $$$$ 163419 ROtclserve11150011292D 0 0.00000 0.000001097395 45 46 0 0 0 0 0 0 0 0 1 V2000 10.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 163419 > 52745-16-1 > CCCN(CCC)N=NC1=C(C=CC=C1)C2=NC(=NC(=N2)N)N > 2cff1595ae31a499 $$$$ 163420 ROtclserve11150011292D 0 0.00000 0.000001097420 44 46 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 163420 > 52698-03-0 > CCN(CC)N=NC1=C(C=CC=C1)C2=NC3=C(C=CC=C3)C(=N2)N > f5c212f60cb58e22 $$$$ 163421 ROtclserve11150011292D 0 0.00000 0.000001097445 50 52 0 0 0 0 0 0 0 0 1 V2000 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -2.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 163421 > 52698-04-1 > CCCN(CCC)N=NC1=C(C=CC=C1)C2=NC3=C(C=CC=C3)C(=N2)N > af8e1ade220172bc $$$$ 163422 ROtclserve11150011292D 0 0.00000 0.000001097469 43 46 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 4 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 8 14 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 163422 > 52768-16-8 > NC1=C2C=CC=CC2=NC(=N1)C3=C(C=CC=C3)N=NN4CCOCC4 > 23d5a9feeb067c82 $$$$ 163423 ROtclserve11150011292D 0 0.00000 0.000001097487 45 48 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 4 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 8 14 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 163423 > 52698-01-8 > NC1=C2C=CC=CC2=NC(=N1)C3=C(C=CC=C3)N=NN4CCCCC4 > a3c11410e4bc92d4 $$$$ 163424 ROtclserve11150011292D 0 0.00000 0.000001097503 42 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 3.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 1.7051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 2.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 3.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 4.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 4.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 4.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 3.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -3.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -2.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 4 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 8 13 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 163424 > 52698-02-9 > NC1=C2C=CC=CC2=NC(=N1)C3=C(C=CC=C3)N=NN4CCCC4 > b6faaab727bd73f1 $$$$ 163425 ROtclserve11150011292D 0 0.00000 0.000001097515 72 78 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 5.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 6.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 7.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 6.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -5.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -6.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 5.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 6.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 7.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 6.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -6.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -5.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -3.7017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 7 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 1 37 1 0 0 0 0 4 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 2 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 12 15 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 M END > 163425 > 52698-05-2 > NC1=C2C=CC=CC2=NC(=N1)C3=C(C=CC=C3)N=NN4CCN(CC4)N=NC5=C(C=CC=C5)C6=NC7=C(C=CC=C7)C(=N6)N > 275492846614716f $$$$ 163426 ROtclserve11150011292D 0 0.00000 0.000001097539 29 29 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 2 8 1 14 -1 M END > 163426 > 91134-02-0 > C[CH]([CH](O)C1=CC=C(C=C1)[N+]([O-])=O)C(C)=O > d3aa36a8bfa87bc4 $$$$ 163427 ROtclserve11150011292D 0 0.00000 0.000001097564 49 49 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 163427 > 54951-66-5 > CCCCC[CH](CN(C)C)[CH](O)C=CC1=C(Cl)C=CC=C1 > 0fe4e87c241a1dfa $$$$ 163428 ROtclserve11150011292D 0 0.00000 0.000001097574 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 163428 > 83845-69-6 > O[CH]1CCCCC1=CC2=CC=CC=C2 > a90f9575182e6d6b $$$$ 163429 ROtclserve11150011292D 0 0.00000 0.000001097580 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 163429 > 31021-02-0 > O=C1CCCCC1=CC2=CC=CC=C2 > 366862092b7eb6a4 $$$$ 163430 ROtclserve11150011292D 0 0.00000 0.000001097582 31 33 0 0 0 0 0 0 0 0 1 V2000 4.3054 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 2.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3190 1.6420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 0.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.4238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0693 -1.2898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5624 -2.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.2898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5425 -1.2557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -1.9147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7581 0.4173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 3.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 3.6766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 2.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 3.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -1.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 6 19 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 163430 > 38667-90-2 > COC1(OC)[C]2(Cl)[CH]3[CH](C(=O)C=CC3=O)[C]1(Cl)C(=C2Cl)Cl > 900bc766300b2b0a $$$$ 163431 ROtclserve11150011292D 0 0.00000 0.000001097595 85 89 0 0 0 0 0 0 0 0 1 V2000 9.1251 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.8382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 -1.8382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 -2.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -1.8382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4831 -2.3451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4908 -1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -3.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -3.3939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6083 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -0.5335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7142 1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 0.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7046 3.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3940 2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4155 2.2416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1048 1.2911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3605 0.6232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0618 1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7476 2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0583 3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3110 0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -2.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -2.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -1.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 -0.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -4.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -4.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -2.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -1.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -3.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -4.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -3.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -3.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -4.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 -0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -2.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -1.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 -0.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1756 1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 1.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 0.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5746 1.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2940 3.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8973 3.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1153 3.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2014 1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6081 2.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7239 1.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3270 0.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6004 1.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4759 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5233 2.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2007 3.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3651 2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6476 3.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2509 4.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4690 4.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7251 -0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 25 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 30 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 M END > 163431 > CC[CH](C(C)C)[CH]1N[CH]1[CH](C)[CH]2CC[CH]3[CH]4CC=C5C[CH](CC[C]5(C)[CH]4CC[C]23C)OC(C)=O > 96746a73349a0b8b $$$$ 163432 ROtclserve11150011292D 0 0.00000 0.000001097598 88 92 0 0 0 0 0 0 0 0 1 V2000 6.4831 -1.5390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -1.0321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -3.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -2.5806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0430 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.0321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6497 2.5861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6712 2.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3605 1.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 1.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0713 0.2726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3725 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3940 3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7261 3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6002 2.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 1.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 -2.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -2.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 -2.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -0.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 0.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -3.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -4.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -4.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -3.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -4.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -3.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -3.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -2.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -3.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.5505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6162 1.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6506 2.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0574 2.4672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 0.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 1.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 0.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5003 2.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9792 3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2446 4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1876 4.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3121 4.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2647 3.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0143 1.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1756 2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 2.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 1.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -1.9038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 M END > 163432 > C[CH](CC[CH]1NC1(C)C)[CH]2CC[C]3(C)C4=C(CC[C]23C)[C]5(C)CC[CH](OC(C)=O)C(C)(C)[CH]5CC4 > 045b22743247ab16 $$$$ 163433 ROtclserve11150011292D 0 0.00000 0.000001097599 81 85 0 0 0 0 0 0 0 0 1 V2000 6.4908 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -2.0760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -1.5692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2591 -2.0692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -1.5692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -0.5692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6497 2.0490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6712 1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3605 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0713 -0.2645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5787 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6002 1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2895 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3940 2.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -1.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -3.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -3.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5396 -3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -3.1249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -1.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 -0.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -1.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -2.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -2.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 0.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 0.4308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3692 2.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6506 2.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0574 1.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 0.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 0.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7066 1.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1854 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4508 2.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7002 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0969 0.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8789 0.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5866 3.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1756 1.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 1.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 1.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -2.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -2.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -3.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -4.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -4.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -3.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -4.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -4.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -3.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -2.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -1.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -1.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 M END > 163433 > C[CH](CC[CH]1NC1(C)C)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](CC[C]5(C)[CH]4CC[C]23C)OC(C)=O > 4f995018e8b9ab0d $$$$ 163435 ROtclserve11150011292D 0 0.00000 0.000001097600 23 24 0 0 0 0 0 0 0 0 1 V2000 6.6353 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 2.8089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 1.5477 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 2.1690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -3.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -3.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 163435 > CN1N=C(NC(=O)C(F)(F)F)C2=C1N=CC=N2 > b1abe228d91768e5 $$$$ 163436 ROtclserve11150011292D 0 0.00000 0.000001097605 20 21 0 0 0 0 0 0 0 0 1 V2000 6.6353 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 2.8089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 1.5477 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 2.1690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 163436 > FC(F)(F)C(=O)NC1=NNC2=C1N=CC=N2 > 9626a3d52448a297 $$$$ 163437 ROtclserve11150011292D 0 0.00000 0.000001097608 21 23 0 0 0 0 0 0 0 0 1 V2000 3.6624 1.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 0.5763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 -2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -1.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 2.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -0.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 -2.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -3.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 -1.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 -1.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 -3.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 163437 > OC1=C2N=C3CCCN3C2=NC=N1 > c91d78941a58ce10 $$$$ 163438 ROtclserve11150011292D 0 0.00000 0.000001097609 29 30 0 0 0 0 0 0 0 0 1 V2000 7.5013 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 2.8089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 1.5477 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 2.1690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 1.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -3.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -3.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -2.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 163438 > CN1N=C(NC(=O)C(F)(F)F)C2=C1N=C(C)C(=N2)C > f21d19a481f4569c $$$$ 163442 ROtclserve11150011292D 0 0.00000 0.000001097613 36 39 0 0 0 0 0 0 0 0 1 V2000 2.0399 -3.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.7659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8001 -2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 3.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -2.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -3.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -3.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -2.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -3.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -3.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 2.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 3.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -4.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -4.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -3.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -4.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 163442 > C[C]12CCN=C1C3=C(CC2)C4=C(C=C3)C=C(O)C=C4 > 4306b83d3d654bc0 $$$$ 163443 ROtclserve11150011292D 0 0.00000 0.000001097617 52 56 0 0 0 0 0 0 0 0 1 V2000 7.2497 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -2.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5633 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6973 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8152 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7132 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6153 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6073 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6973 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6221 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7982 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8281 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -2.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2533 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1002 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8733 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2747 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7108 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1406 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4092 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5434 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1941 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8587 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 0.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -2.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 11 17 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 163443 > CC1=C2N(CCOC(=O)C3=CC=CC=C3)C4=CC=CC=C4C2=C(C)C5=CN=CC=C15 > ee4fefa35bd13558 $$$$ 163444 ROtclserve11150011292D 0 0.00000 0.000001097631 38 40 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4908 1.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 2.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 3.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 1.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 3.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 2.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 18 24 2 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 163444 > 32730-55-5 > NC1=C2N=CN([CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC(O)=O)C2=NC=N1 > bab87df9c2278e57 $$$$ 163445 ROtclserve11150011292D 0 0.00000 0.000001097656 45 48 0 0 0 0 0 0 0 0 1 V2000 2.6147 2.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 2.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 4.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 -1.3737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.4232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2663 0.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 1.1949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8637 -1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -2.6784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -3.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -1.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -4.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 -2.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8043 -0.1158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8060 0.8842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7527 1.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 0.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1430 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -0.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 3.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 4.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -0.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -1.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -4.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -4.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -2.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 1.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 0.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6472 1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7814 1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -0.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6439 -0.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5082 0.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 12 17 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 21 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 163445 > CC1(C)O[CH]2[CH](O1)[CH](O[CH]2N3C=NC4=C(N)N=CN=C34)C(=O)NCC(O)=O > df307612e79996ea $$$$ 163446 ROtclserve11150011292D 0 0.00000 0.000001097681 35 38 0 0 0 0 0 0 0 0 1 V2000 4.7931 2.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 1.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 0.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -3.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 0.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -1.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 163446 > NNC(=O)C1=CC2=C(C=NC3=C2C=CC=C3)C4=C1C=CC=C4 > 9c1310e4ad74e4dc $$$$ 163447 ROtclserve11150011292D 0 0.00000 0.000001097683 35 38 0 0 0 0 0 0 0 0 1 V2000 4.7931 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -3.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 0.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -2.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 1.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -1.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 163447 > COC(=O)C1=CC2=C(C=NC3=C2C=CC=C3)C4=C1C=CC=C4 > ec6d39f79583a934 $$$$ 163448 ROtclserve11150011292D 0 0.00000 0.000001097685 40 43 0 0 0 0 0 0 0 0 1 V2000 3.9271 0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -3.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -3.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 3.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 1.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -0.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -3.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -1.0238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -4.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 0.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -2.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -2.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 3.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 4.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 3.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 2.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 163448 > CCOC(=O)NC1=CC2=C3C=CC=CC3=NC=C2C4=C1C=CC=C4 > 6333bc602069798b $$$$ 163449 ROtclserve11150011292D 0 0.00000 0.000001097691 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 3 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 163449 > OCCNC1=CC=C(C=C1)C#N > 6f278516830d2708 $$$$ 163450 ROtclserve11150011292D 0 0.00000 0.000001097703 56 56 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 9 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 2 0 0 0 0 9 28 2 0 0 0 0 10 29 1 0 0 0 0 29 30 2 0 0 0 0 13 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 163450 > CCOC(=O)CC[CH](NC(=O)C1=CC=C(C=C1)N(CCOC=O)C=O)C(=O)OCC > 054b5c1a5a463b17 $$$$ 163451 ROtclserve11150011292D 0 0.00000 0.000001097728 54 55 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 163451 > CCCCCCCCN(C1=CC=C(I)C=C1)S(=O)(=O)C2=CC=C(C)C=C2 > 298ca67aa4899d5a $$$$ 163452 ROtclserve11150011292D 0 0.00000 0.000001097740 85 86 0 0 0 0 0 0 0 0 1 V2000 8.9282 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 12 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 2 0 0 0 0 12 31 2 0 0 0 0 13 32 1 0 0 0 0 32 33 2 0 0 0 0 16 33 1 0 0 0 0 2 34 2 0 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 35 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > 163452 > 82318-19-2 > CCCCCCCCN(C1=CC=C(C=C1)C(=O)N[CH](CCC(=O)OCC)C(=O)OCC)S(=O)(=O)C2=CC=C(C)C=C2 > a75d957b758b5ef9 $$$$ 163453 ROtclserve11150011292D 0 0.00000 0.000001097753 10 9 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 163453 > 23680-40-2 > COC(=O)C#CBr > 3dc01429d37c4457 $$$$ 163454 ROtclserve11150011292D 0 0.00000 0.000001097754 30 32 0 0 0 0 0 0 0 0 1 V2000 7.1279 -1.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -1.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7479 0.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 163454 > 10173-53-2 > CC1=CC2=C(NC(=N2)C3=C(N)C=CC=C3)C=C1 > c0518a875cee3a56 $$$$ 163455 ROtclserve11150011292D 0 0.00000 0.000001097756 32 33 0 0 0 0 0 0 0 0 1 V2000 4.7601 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 2.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5201 2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 2.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 1.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 2.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 3.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 3.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 3.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 3.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 163455 > 21957-65-3 > CC1=CC=C(C=C1)S(=O)(=O)N2[CH](CCC2=O)C(O)=O > 7813dd70c6cf757c $$$$ 163456 ROtclserve11150011292D 0 0.00000 0.000001097776 42 42 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 163456 > CNC(=O)[CH](CCC(=O)OC)NS(=O)(=O)C1=CC=C(C)C=C1 > d4e8674fdc6a013b $$$$ 163457 ROtclserve11150011292D 0 0.00000 0.000001097795 52 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 2 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 163457 > N[CH](CC1=CC(=C(OCC2=CC=CC=C2)C=C1)OCC3=CC=CC=C3)C(N)=O > c619e0b82183f3e0 $$$$ 163459 ROtclserve11150011292D 0 0.00000 0.000001097814 63 67 0 0 0 0 0 0 0 0 1 V2000 6.1139 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7017 0.9969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7017 0.9969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2895 1.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 4.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 5.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 4.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 4.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 2.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0632 3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 4.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 4.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2361 4.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 -2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.5420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -0.5420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3927 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0677 -2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0677 -3.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -3.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 -3.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -4.5420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 0.0458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9617 -0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6711 2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 2.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0893 0.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 0.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 2.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 4.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 5.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 5.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 3.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 2.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 1.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 0.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3189 2.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6296 3.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 4.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 5.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 4.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7541 -0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6046 -1.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6046 -3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 -4.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -0.5665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4225 0.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 25 29 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 32 34 2 0 0 0 0 27 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 27 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 163459 > 7075-13-0 > O[CH]1[CH](O)[CH](O[CH]1COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5C=CC(=N)NC5=O > 1fa571a13cffdee9 $$$$ 163460 ROtclserve11150011292D 0 0.00000 0.000001097839 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 3 0 0 0 0 3 7 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 163460 > NC(C#N)=C(N=CC1=CC=C(C=C1)C2=CC=CC=C2)C#N > eb67c2db8b04c4d3 $$$$ 163461 ROtclserve11150011292D 0 0.00000 0.000001097840 33 36 0 0 0 0 0 0 0 0 1 V2000 5.5161 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 2.7881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -1.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 0.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 1.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 3.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 163461 > 57422-16-9 > O(C1=CC2=C(C=CN=C2)C=C1)C3=C4C=CN=CC4=CC=C3 > 62d39306933184fe $$$$ 163462 ROtclserve11150011292D 0 0.00000 0.000001097843 47 50 0 0 0 0 0 0 0 0 1 V2000 9.0462 3.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 3.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3583 3.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 4.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7342 4.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6697 4.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8715 4.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -2.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 -2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -4.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8715 1.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6697 1.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3912 1.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7930 2.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 163462 > CN1CCC2=C(C1)C=C(OC3=CC=CC4=C3CCN(C)C4)C=C2 > dba6bef23abd9a5a $$$$ 163463 ROtclserve11150011292D 0 0.00000 0.000001097863 33 35 0 0 0 0 0 0 0 0 1 V2000 4.6803 -0.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -1.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 -3.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 0.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 3.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 -2.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 -3.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 4.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 3.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 2.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 1.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -0.0017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 1.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -0.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4005 -2.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163463 > C1CC2(CCC1C2)N=NNC3=CC=CC=C3 > 96ea9c3a09a065ff $$$$ 163464 ROtclserve11150011292D 0 0.00000 0.000001097867 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5411 0.5526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 3.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 1.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 2.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 2.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 3.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 10 2 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 163464 > 78795-26-3 > CC1=CN([CH]2C[CH](CO)C[CH]2O)C(=O)NC1=O > 6500e6cddcf5910a $$$$ 163465 ROtclserve11150011292D 0 0.00000 0.000001097892 33 34 0 0 0 0 0 0 0 0 1 V2000 4.0823 0.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 -0.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -0.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.0127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1701 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 0.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 1.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 1.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 3.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -3.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -2.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -1.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 163465 > 61849-27-2 > CC1=CN([CH]2C[CH](O)[CH](CO)C2)C(=O)NC1=O > 1671e8620694753a $$$$ 163466 ROtclserve11150011292D 0 0.00000 0.000001097917 30 31 0 0 0 0 0 0 0 0 1 V2000 2.9380 -0.5262 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8611 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5823 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4791 1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 2.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 0.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 3.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 1.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 1.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 2.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 163466 > OC[CH]1C[CH](C[CH]1O)N2C=CC(=O)NC2=S > 0c0c669ed776521c $$$$ 163467 ROtclserve11150011292D 0 0.00000 0.000001097942 41 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 -1.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 1.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 0.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 0.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8725 -2.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7203 -2.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4966 -1.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -2.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -1.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 163467 > 51471-53-5 > COC(=O)C1=CC=C(C=C1)N(C)CC2=NC3=C(S)N=C(N)N=C3N=C2 > 1fcf17b15c35635c $$$$ 163468 ROtclserve11150011292D 0 0.00000 0.000001097959 14 15 0 0 0 0 0 0 0 0 1 V2000 4.1953 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 1.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 1.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 163468 > 36286-98-3 > O=C1C=CNC2=C1N=NN2 > 8e44eed16abe5a2e $$$$ 163469 ROtclserve11150011292D 0 0.00000 0.000001097960 34 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 163469 > 61137-60-8 > OC(=O)[CH]1CCC[CH](C1)NC(=O)N(CCCl)N=O > e3ab1d8e58ef224b $$$$ 163470 ROtclserve11150011292D 0 0.00000 0.000001097971 29 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6783 -0.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 0.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.6141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9405 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 3.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -0.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 0.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 1.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 163470 > 56220-50-9 > OC[CH]1O[CH](C[CH]1O)N2C=NC3=C(O)N=NN=C23 > a9ff5c1b68174395 $$$$ 163471 ROtclserve11150011292D 0 0.00000 0.000001097996 37 39 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 3.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 1.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1104 1.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 163471 > CSC1=C2C=NN([CH]3O[CH](CCC#N)[CH](O)[CH]3O)C2=NC=N1 > 94f767c212187d64 $$$$ 163472 ROtclserve11150011292D 0 0.00000 0.000001098021 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 163472 > 74729-48-9 > ClCCN(N=O)C(=O)NC1CCC(Cl)CC1 > 5d8bac3b18028084 $$$$ 163473 ROtclserve11150011292D 0 0.00000 0.000001098040 38 41 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.2622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.8803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.5696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9423 1.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8890 1.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 2.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 3.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 3.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -0.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 2.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6448 1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7835 2.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 -0.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7802 0.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 0.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 11 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 16 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 163473 > 53458-40-5 > CC1(C)O[CH]2[CH](CO)O[CH]([CH]2O1)N3N=NC4=C(N)N=CN=C34 > 984d422b767684c4 $$$$ 163474 ROtclserve11150011292D 0 0.00000 0.000001098062 40 43 0 0 0 0 0 0 0 0 1 V2000 4.6476 -2.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 1.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -1.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 -0.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 -1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 -1.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 -0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 -2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 1.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 1.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 3.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 3.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 3.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -0.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 -2.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8699 -2.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 -0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5309 0.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 -0.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6623 -1.9376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 -2.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 163474 > N=C1N(CC2=CC=CC=C2)N=NC3=C1N=CN3C4CCCC4 > 993d54c1fc209619 $$$$ 163475 ROtclserve11150011292D 0 0.00000 0.000001098078 25 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 163475 > 10344-69-1 > CCOC(=N)CC(=N)OCC > b23961c81b25b297 $$$$ 163476 ROtclserve11150011292D 0 0.00000 0.000001098087 34 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 163476 > 34490-86-3 > COC(=N)CCCCCCC(=N)OC > 14300bdc1fcec7fe $$$$ 163477 ROtclserve11150011292D 0 0.00000 0.000001098091 15 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 163477 > 623-46-1 > CCO[CH](Cl)CCl > f1b7290874f45c2c $$$$ 163478 ROtclserve11150011292D 0 0.00000 0.000001098109 30 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 163478 > 52320-85-1 > OC(=O)CC[CH](NC(=O)N(CCCl)N=O)C(O)=O > 07beef3b1969fb34 $$$$ 163479 ROtclserve11150011292D 0 0.00000 0.000001098122 60 62 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0448 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1807 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -0.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1730 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9050 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0525 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9166 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 2.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6550 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2591 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5705 -1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9664 -1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1869 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9026 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4547 0.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 2.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 -0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 -1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -1.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6046 -1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 0.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 -0.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 2 0 0 0 0 14 27 1 0 0 0 0 27 28 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 4 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 2 34 1 0 0 0 0 33 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 13 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 163479 > 51541-24-3 > CC(C)C1=C(NCC2=NC3=C(O)N=C(N)N=C3N=C2)C=CC(=C1)C(=O)N[CH](CCC(O)=O)C(O)=O > ac4fcffc92219bbf $$$$ 163480 ROtclserve11150011292D 0 0.00000 0.000001098147 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4051 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 0.1238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9319 -0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6730 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -3.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 1.0897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1861 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 3.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 -0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 -1.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -1.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 -0.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 1.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 3.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 3.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 3.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 2.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3460 0.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -1.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 163480 > 92618-89-8 > CC(=O)O[CH]1C[CH]2CC[C]1(C)C2(C)C > 482a0b5847bb4ebc $$$$ 163481 ROtclserve11150011292D 0 0.00000 0.000001098155 31 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 163481 > CC(C)CCC(CO)=C(C)C > 10c8e943ec1616e4 $$$$ 163482 ROtclserve11150011292D 0 0.00000 0.000001098179 26 29 0 0 0 0 0 0 0 0 1 V2000 4.3568 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -2.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 -3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 2.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 2.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 0.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -0.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -2.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -3.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 163482 > C1N2C3=C(C=CC=C3)N=C2C4=CC=CC=C14 > c14e4f8d79ccd3a0 $$$$ 163483 ROtclserve11150011292D 0 0.00000 0.000001098180 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 8 19 2 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 163483 > CC(=O)NS(=O)(=O)C1=CC=C(NC(=O)C=CC(O)=O)C=C1 > 9379163198b7c09d $$$$ 163484 ROtclserve11150011292D 0 0.00000 0.000001098205 28 28 0 0 0 0 0 0 0 0 1 V2000 5.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 163484 > NS(=O)(=O)C1=CC=C(NC(=O)C=CC(O)=O)C=C1 > dd5201a3652db388 $$$$ 163485 ROtclserve11150011292D 0 0.00000 0.000001098214 63 62 0 0 0 0 0 0 0 0 1 V2000 15.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 M END > 163485 > 4648-28-6 > CCCCCC[CH](CC=CCCCCCCCC(=O)OC)OC(C)=O > 591149bd8ec24964 $$$$ 163486 ROtclserve11150011292D 0 0.00000 0.000001098232 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 163486 > 7297-85-0 > COC(=O)CCC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2 > 942849c15a78f59c $$$$ 163487 ROtclserve11150011292D 0 0.00000 0.000001098235 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 163487 > 4160-52-5 > CCCC(=O)C1=CC=C(C)C=C1 > e09881bd6022f3f1 $$$$ 163488 ROtclserve11150011292D 0 0.00000 0.000001098244 19 18 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 163488 > 2068-24-8 > OC(=O)CSCSCC(O)=O > dd729e0504295312 $$$$ 163489 ROtclserve11150011292D 0 0.00000 0.000001098255 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 163489 > 65490-98-4 > COC(=O)C=CC(=O)NC(N)=O > a7b0c4399e0d8b1a $$$$ 163490 ROtclserve11150011292D 0 0.00000 0.000001098256 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 163490 > CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O > 4b2c07538ba4b020 $$$$ 163491 ROtclserve11150011292D 0 0.00000 0.000001098266 41 41 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 0.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 0.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 163491 > 2213-68-5 > CC1=CC(=C(O)C(=C1)O)C(C)(C)CC(C)(C)C > 9a38f0903b210f70 $$$$ 163492 ROtclserve11150011292D 0 0.00000 0.000001098271 17 16 0 0 0 0 0 0 0 0 1 V2000 4.2321 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 163492 > 3398-40-1 > C[C](N)(CO)C(O)=O > f4870afdc38fd71e $$$$ 163493 ROtclserve11150011292D 0 0.00000 0.000001098276 75 79 0 0 0 0 0 0 0 0 1 V2000 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 29 30 1 0 0 0 0 18 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 2 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 M END > 163493 > CO[CH]1O[CH](COC(=O)C2=CC=CC=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]1OC(=O)C5=CC=CC=C5 > 42b4e57240a7d6b0 $$$$ 163494 ROtclserve11150011292D 0 0.00000 0.000001098284 85 89 0 0 0 0 0 0 0 0 2 V2000 8.2267 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2190 -1.0049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1290 -0.4981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9950 -0.9981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8610 -0.4981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8610 0.5019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8610 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6962 4.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3856 3.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4071 2.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0964 1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1179 1.7572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8072 0.8067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0534 2.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4501 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3908 0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8072 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0110 -2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1130 -2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2109 -2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -2.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -2.0537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2755 -2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -4.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 -3.5673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9848 -4.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2528 -4.0707 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8467 -0.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 0.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6067 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6659 -0.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 -1.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9266 -1.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4810 1.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 2.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2410 1.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2856 3.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8888 4.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1069 4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9715 3.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3865 3.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7932 3.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1170 1.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7102 1.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3105 2.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4197 0.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4675 1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5149 2.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9115 2.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0360 2.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9886 2.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8517 -0.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8517 0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5562 -1.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3446 -1.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3935 1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5965 1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 1.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 0.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2291 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6202 -1.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -2.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -3.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6765 -3.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -4.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -3.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -0.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 0.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 21 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > 163494 > CC(C)CC[CH](C)[CH]1CC[CH]2[CH]3CC(=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)C5=CC=CC=C5)[N+]([O-])=O > 44b4987ef472a4ea $$$$ 163495 ROtclserve11150011292D 0 0.00000 0.000001098288 24 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5223 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 2.5123 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7600 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 3.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 3.0023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6660 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 1.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 -0.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -1.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 2 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 M CHG 2 4 1 10 -1 M END > 163495 > 17521-00-5 > OS(=O)(=O)C1=CC=CC2=C(C=CC=C12)[N+]([O-])=O > 116a248d02f0b201 $$$$ 163496 ROtclserve11150011292D 0 0.00000 0.000001098292 45 46 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5686 2.3253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.5332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9535 3.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 3.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 4.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 0.9240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 2.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 4.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 0.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2507 0.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2048 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 1.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 2.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 2.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 163496 > 1049-84-9 > CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COC2=CC=CC=C2)C(O)=O > d2b585cdcdfd8a07 $$$$ 163497 ROtclserve11150011292D 0 0.00000 0.000001098313 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 163497 > OC(=O)C=CC(=O)NC1=CC=C(C=C1)N=NC2=CC=CC=C2 > 8b228f372bd9f833 $$$$ 163498 ROtclserve11150011292D 0 0.00000 0.000001098315 24 25 0 0 0 0 0 0 0 0 1 V2000 5.1646 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 1.0559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 2.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -1.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -3.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -4.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -3.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -1.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 1.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 3 15 2 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 163498 > 6642-32-6 > NC(=O)NC1=NC(=NN1)C2=CC=CC=C2 > 9b0dec2bb2b0a2d4 $$$$ 163499 ROtclserve11150011292D 0 0.00000 0.000001098317 38 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 20 22 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 163499 > C[CH](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.Cl[Pt]Cl > 7208b8547e4c06ba $$$$ 163501 ROtclserve11150011292D 0 0.00000 0.000001098318 18 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5411 -0.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.6739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 163501 > 42228-92-2 > N[CH]([CH]1CC(=NO1)Cl)C(O)=O > 8f24b7cc8a62bdc9 $$$$ 163503 ROtclserve11150011292D 0 0.00000 0.000001098343 15 15 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 163503 > 55321-99-8 > NC(=O)C1=C(O)N=CC=N1 > 7c1e54d91364ce0d $$$$ 163504 ROtclserve11150011292D 0 0.00000 0.000001098346 29 30 0 0 0 0 0 0 0 0 1 V2000 7.5013 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 2.4367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 1.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -2.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -2.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 2.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 163504 > CN1N=C(NC(=O)CCl)C2=C1N=C(C)C(=N2)C > 52465a2f9fa4be5e $$$$ 163505 ROtclserve11150011292D 0 0.00000 0.000001098349 33 35 0 0 0 0 0 0 0 0 1 V2000 9.2334 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 3.1813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8762 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 1.9201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9257 2.5414 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1729 1.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 -3.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 -2.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 163505 > CN1N=C(NC(=O)C(F)(F)F)C2=C1N=C(C=N2)C3=CC=CC=C3 > 6c60a95e832c1e4c $$$$ 163506 ROtclserve11150011292D 0 0.00000 0.000001098354 28 30 0 0 0 0 0 0 0 0 1 V2000 8.4530 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -0.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0597 -2.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 163506 > CN1NC(=N)C2=C1N=C(C=N2)C3=CC=C(Cl)C=C3 > f9d6c6fc923cd74f $$$$ 163507 ROtclserve11150011292D 0 0.00000 0.000001098356 28 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 163507 > 56348-40-4 > CSCCCCCCSC > 56af5d362fdbf19b $$$$ 163508 ROtclserve11150011292D 0 0.00000 0.000001098357 15 15 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > 163508 > 61908-15-4 > NC1=NC=NC(=C1N=O)N > a535418ff7850d96 $$$$ 163509 ROtclserve11150011292D 0 0.00000 0.000001098358 32 31 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 163509 > C[CH](CCCC(C)(C)O)CC=O > e1411ccc1245c8fe $$$$ 163510 ROtclserve11150011292D 0 0.00000 0.000001098362 29 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 4 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 163510 > 59-13-2 > CC[CH](C(N)=O)C1=CCCCC1 > d1113b9ae97c27a5 $$$$ 163511 ROtclserve11150011292D 0 0.00000 0.00000120292 14949-59-8 39 42 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Cd 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 0.7071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -0.7071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -0.7071 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.5731 0.7071 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M CHG 2 4 1 5 1 M END > 163511 > 14949-59-8 > C1CCN(CC1)C2=[S+][Cd]3(S2)SC(=[S+]3)N4CCCCC4 > 8fbc7d442676995a $$$$ 163512 ROtclserve11150011292D 0 0.00000 0.000001098387 84 89 0 0 0 0 0 0 0 0 1 V2000 5.7968 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 -0.7524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9258 -1.4195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3309 -2.3273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5954 -2.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.4932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9434 -1.5262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2723 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.3082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7227 -3.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -3.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -1.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3196 -2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 -1.2524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4189 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2888 0.7822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3948 0.2476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3948 -0.7524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1949 0.2684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1386 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1386 1.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0027 2.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9989 3.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8630 3.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1309 3.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1949 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2637 1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1949 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2888 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 0.2476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7968 0.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 2.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 1.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1068 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 0.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -0.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -2.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -0.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -3.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -3.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -4.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -2.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 -4.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 -4.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 -4.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 -3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 -2.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 -2.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 -1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7248 1.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 1.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8579 -0.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9342 -0.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 -0.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3477 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7495 0.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1351 2.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1750 3.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3987 4.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5509 4.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 2.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7903 2.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0412 2.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6555 1.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4039 -1.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8057 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8842 -1.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6824 -1.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 -0.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 2.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 1.7106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 18 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 20 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 32 38 2 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 33 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 M END > 163512 > C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](CC[C]6(C)[CH]5C(=O)[CH](OC(C)=O)[C]4(C)[CH]3[CH]2C)OC(C)=O > d844078bbe7976d2 $$$$ 163513 ROtclserve11150011292D 0 0.00000 0.000001098391 20 20 0 0 0 0 0 0 0 0 1 V2000 4.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 M END > 163513 > 5698-56-6 > OC(=O)C1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl > 614fe59446fd2f2d $$$$ 163514 ROtclserve11150011292D 0 0.00000 0.000001098408 31 31 0 0 0 0 0 0 0 0 1 V2000 6.0981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 163514 > 19398-73-3 > CC[CH]1CCCC[C]1(O)CC > c62272453d4d9bf4 $$$$ 163515 ROtclserve11150011292D 0 0.00000 0.000001098417 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 163515 > 13621-26-6 > CC1=CC(=C(CCCC(O)=O)C=C1)C > 206cb37a88b7dabb $$$$ 163516 ROtclserve11150011292D 0 0.00000 0.000001098442 52 54 0 0 0 0 0 0 0 0 1 V2000 2.5000 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 3.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 5.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -0.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 1.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 0.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -5.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 1.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 163516 > 1965-08-8 > CC(C)(C1CCC(C)(CC1)C2=CC=C(O)C=C2)C3=CC=C(O)C=C3 > 3851428e7dd19fbf $$$$ 163517 ROtclserve11150011292D 0 0.00000 0.000001098458 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 163517 > 1196-28-7 > CCC(=O)C1=C(N)C=CC=C1 > 2db14869c28f1b32 $$$$ 163518 ROtclserve11150011292D 0 0.00000 0.000001098465 27 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 163518 > 52457-99-5 > CCC(=O)C1=C(NC(C)=O)C=CC=C1 > f722f38554a88bd7 $$$$ 163519 ROtclserve11150011292D 0 0.00000 0.000001098469 29 29 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 163519 > CCC(=O)C1=C(NC(C)=O)C=CC(=C1)[N+]([O-])=O > 847f89c39cab2b21 $$$$ 163520 ROtclserve11150011292D 0 0.00000 0.000001098473 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 163520 > CCC(=O)C1=CC(=CC=C1N)[N+]([O-])=O > dcce3a4c507458fb $$$$ 163521 ROtclserve11150011292D 0 0.00000 0.000001098480 45 46 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 2 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 163521 > 3479-47-8 > OC(=O)[CH](CC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 57da3ebb04186c40 $$$$ 163522 ROtclserve11150011292D 0 0.00000 0.000001098490 46 47 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 2 0 0 0 0 4 26 2 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 163522 > NC(=O)[CH](CC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 8b07eded422fd9ab $$$$ 163523 ROtclserve11150011292D 0 0.00000 0.000001098515 43 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 12 24 1 0 0 0 0 24 25 3 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 163523 > O=C(C[CH](NC(=O)OCC1=CC=CC=C1)C#N)OCC2=CC=CC=C2 > 10bfc1471778e137 $$$$ 163524 ROtclserve11150011292D 0 0.00000 0.000001098525 47 49 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 2.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 0.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2386 -0.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 163524 > O=C(C[CH](NC(=O)OCC1=CC=CC=C1)C2=NN=NN2)OCC3=CC=CC=C3 > de184436f421fb60 $$$$ 163525 ROtclserve11150011292D 0 0.00000 0.000001098550 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 163525 > CSC(=N)NC1=CC=C(C=C1)C(O)=O > abf833c2955757d6 $$$$ 163526 ROtclserve11150011292D 0 0.00000 0.000001098553 22 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 163526 > 42823-46-1 > NC(=N)NC1=CC=C(C=C1)C(O)=O > 993e3a887864d63e $$$$ 163527 ROtclserve11150011292D 0 0.00000 0.000001098557 30 32 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 1.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 2.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2581 2.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 0.4798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 -0.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 163527 > 40728-84-5 > ClC1=CC2=C(C=C1)C(=O)OC(=N2)C=CC3=CC=CC=C3 > 93cd5061f877acdf $$$$ 163528 ROtclserve11150011292D 0 0.00000 0.000001098558 30 32 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4145 1.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2605 1.4798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0303 2.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 163528 > COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C(=O)O2 > fdc0bf239e23e277 $$$$ 163529 ROtclserve11150011292D 0 0.00000 0.000001098560 28 30 0 0 0 0 0 0 0 0 2 V2000 4.6260 0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2877 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8602 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.7123 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > 163529 > 16063-03-9 > [O-][N+](=O)C1=CC=CC(=C1)C2=NC3=C(C=CC=C3)C(=O)O2 > b3eeccb6dff9ac60 $$$$ 163530 ROtclserve11150011292D 0 0.00000 0.000001098562 26 28 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 2.2744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 163530 > ClC1=CC2=C(C=C1)C(=O)OC(=N2)C3=C(Cl)C=CC=C3 > 5757483071e1b677 $$$$ 163531 ROtclserve11150011292D 0 0.00000 0.000001098564 26 28 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 2.2844 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M END > 163531 > ClC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C(=O)O2 > 360af949680cebd6 $$$$ 163532 ROtclserve11150011292D 0 0.00000 0.000001098565 29 32 0 0 0 0 0 0 0 0 1 V2000 4.6144 -2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0694 2.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1185 0.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1153 1.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 2 16 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END > 163532 > O=C1OC(=NC2=C1C=CC=C2)C3=CC4=C(OCO4)C=C3 > 7f66bd7ece02022a $$$$ 163533 ROtclserve11150011292D 0 0.00000 0.000001098567 29 31 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.2882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 1.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 1.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7386 2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 3.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4986 2.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 163533 > CC1=CC=CC(=C1)C2=NC3=C(C=CC(=C3)Cl)C(=O)O2 > 0f9027f1f5fb7ac9 $$$$ 163534 ROtclserve11150011292D 0 0.00000 0.000001098569 41 44 0 0 0 0 0 0 0 0 1 V2000 5.5201 0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 4.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 3.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 4.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 2.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.5119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 -1.3209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -3.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -4.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -2.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -2.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 4.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 3.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 2.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 4.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9618 3.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9618 2.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 1.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -0.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -1.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -4.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -4.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -3.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -1.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -3.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 -2.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 163534 > NC1=C(S[CH]2CC(=O)N(C2=O)C3=C4C=CC=CC4=CC=C3)C=CC=C1 > 0fc101f97710fe4f $$$$ 163535 ROtclserve11150011292D 0 0.00000 0.000001098594 34 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 163535 > 56412-56-7 > ClC1=CC=C(C=C1)C(=O)C=CC2=C3C=CC=CC3=CC=C2 > a75ffe0eeb3b50ba $$$$ 163536 ROtclserve11150011292D 0 0.00000 0.000001098596 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 163536 > 93330-35-9 > COC1=CC(=C(OC)C=C1)C=CC(=O)C2=CC=C(Cl)C=C2 > b2e29a70810de2c4 $$$$ 163537 ROtclserve11150011292D 0 0.00000 0.000001098605 86 87 0 0 0 0 0 0 0 0 1 V2000 4.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 33 40 1 0 0 0 0 40 41 2 0 0 0 0 2 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 6 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 M END > 163537 > CCCCN(C(=O)CCl)C(C)(C)[CH](SS[CH](C1=CC=C(Cl)C=C1)C(C)(C)N(CCCC)C(=O)CCl)C2=CC=C(Cl)C=C2 > b2b07f409eb2bc89 $$$$ 163539 ROtclserve11150011292D 0 0.00000 0.000001098609 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 163539 > 53459-31-7 > N[CH](CONC(N)=O)C(O)=O > 9488cb0895cbb51f $$$$ 163540 ROtclserve11150011292D 0 0.00000 0.000001098634 40 40 0 0 0 0 0 0 0 0 1 V2000 3.7601 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -0.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 1.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 0.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -3.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -4.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 2.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 163540 > CN1CC(=O)N(CC=C(C)CCC=C(C)C)C1=O > bbf5be5dc0dd559d $$$$ 163541 ROtclserve11150011292D 0 0.00000 0.000001098659 44 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 2.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 5.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 13 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > 163541 > CC(CC[CH]1OC1(C)C)=CCO[CH]2CCCCO2 > 1f0992795afc9d38 $$$$ 163542 ROtclserve11150011292D 0 0.00000 0.000001098681 52 52 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 4.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 3.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 20 22 2 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > 163542 > CC(=O)O[CH](CCC(C)=CCO[CH]1CCCCO1)C(C)(C)O > 0a49e9e81ad07a3d $$$$ 163543 ROtclserve11150011292D 0 0.00000 0.000001098694 44 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 163543 > COC(=O)C1=CN(CC=C(C)CCC=C(C)C)C(=O)C=C1 > 95cddbe49ee42559 $$$$ 163544 ROtclserve11150011292D 0 0.00000 0.000001098708 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 163544 > CCOC(=O)C1=C(C)[CH](C)C(=O)NC1=O > 94b2ff06e134351d $$$$ 163545 ROtclserve11150011292D 0 0.00000 0.000001098714 34 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 163545 > 34611-29-5 > CCOC(=O)[CH](C)C(C)=C(C#N)C(=O)OCC > cf3cd8b0a1778c21 $$$$ 163546 ROtclserve11150011292D 0 0.00000 0.000001098721 47 47 0 0 0 0 0 0 0 0 1 V2000 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 8 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 163546 > COC(=O)C1=C(OCC=C(C)CCC=C(C)C)N=C(C)C=C1 > 2a122bcb63f47b03 $$$$ 163547 ROtclserve11150011292D 0 0.00000 0.000001098740 32 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -4.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -3.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 -0.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 3.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 4.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 1.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -3.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -4.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -4.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -2.9027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 0.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8468 2.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 3.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 4.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 3.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 6 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 163547 > 40114-82-7 > O=C1C2=C(C=CC=C2)C3=C1N=C4C=C5C=CC=CC5=CC4=N3 > aee30aa27639fc91 $$$$ 163548 ROtclserve11150011292D 0 0.00000 0.000001098741 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 163548 > O=CC1=CC(=CC=C1)OC2=CC(=CC=C2)C=O > c3259678d2cc73cc $$$$ 163549 ROtclserve11150011292D 0 0.00000 0.000001098758 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4631 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1282 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 2.2791 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 -2.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 -2.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 1.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -0.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 0.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 1.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 163549 > 40448-86-0 > CCO[CH]1N(C(=O)OC)C2=C(C=CC=C2)C=C1Br > a7476a51235d55c3 $$$$ 163550 ROtclserve11150011292D 0 0.00000 0.000001098770 34 35 0 0 0 0 0 0 0 0 2 V2000 5.8550 -0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.2984 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 -2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1011 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9164 -3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -1.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -1.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9733 -3.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 -2.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2290 -1.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 -3.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 -3.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9355 -1.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -0.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7222 -1.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 2 10 -1 11 1 M END > 163550 > CC(C)(C)C(=O)OCN1C=NC2=C1N=C[N+](=C2N)[O-] > 746d6c1a51952eba $$$$ 163551 ROtclserve11150011292D 0 0.00000 0.000001098795 34 35 0 0 0 0 0 0 0 0 2 V2000 5.8550 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 2.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5484 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0484 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1011 1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9164 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2290 1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 1.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9733 2.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 2.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7222 0.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -0.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9355 0.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 2 10 -1 11 1 M END > 163551 > CC(C)(C)C(=O)OCN1C=NC2=C1C(=[N+]([O-])C=N2)N > 909aee581f19aee9 $$$$ 163552 ROtclserve11150011292D 0 0.00000 0.000001098812 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 163552 > 81619-09-2 > CC(C)(C)C(=O)OCN1C=NC(=C2N=CN=C12)N > a5239a790781f092 $$$$ 163553 ROtclserve11150011292D 0 0.00000 0.000001098837 18 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.2674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3465 -2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7535 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 9 13 1 0 0 0 0 12 13 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 1 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M CHG 2 9 1 13 -1 M END > 163553 > 56783-86-9 > OC1=NC(=C2C=C[CH-][N+](=O)C2=N1)O > aecbe6082f3a2f56 $$$$ 163554 ROtclserve11150011292D 0 0.00000 0.000001098838 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1701 -1.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4003 -0.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 -1.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3909 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 163554 > CCOC(=O)C1=CNC2=C(C(=O)N(C)C(=O)N2C)C1=O > 8d78b36c9474fe1a $$$$ 163555 ROtclserve11150011292D 0 0.00000 0.000001098844 50 53 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 -1.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 -0.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 15 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 12 30 1 0 0 0 0 30 31 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 163555 > COC(=O)C1=CC(=O)C2=C(N1)N(CC3=CC=CC=C3)C(=O)N(CC4=CC=CC=C4)C2=O > ee75bd04f48df1ef $$$$ 163556 ROtclserve11150011292D 0 0.00000 0.000001098858 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3406 -1.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.2797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 4 15 1 0 0 0 0 16 18 2 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 163556 > CN1C(=O)N(C)C2=C([CH](CC(=O)N2)C(O)=O)C1=O > 68689a5943b57dc7 $$$$ 163557 ROtclserve11150011292D 0 0.00000 0.000001098868 32 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 163557 > 33016-11-4 > COC(=O)C=CC(=O)C1=C(N)N(C)C(=O)N(C)C1=O > 157d36e63d0e573f $$$$ 163558 ROtclserve11150011292D 0 0.00000 0.000001098873 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 2.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 2.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -0.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 0.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 18 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 163558 > 37587-38-5 > COC(=O)C1=C2C(=O)N(C)C(=O)N(C)C2=NC(=C1)O > dc3108adacffbfd4 $$$$ 163559 ROtclserve11150011292D 0 0.00000 0.000001098878 24 25 0 0 0 0 0 0 0 0 1 V2000 6.3465 -1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 2.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 14 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 163559 > COC(=O)C1=CC(=O)C2=C(N1)N=C(O)N=C2O > 61798ad1796f0b88 $$$$ 163560 ROtclserve11150011292D 0 0.00000 0.000001098880 27 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 -1.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 -1.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 -0.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 163560 > COC(=O)C1=CC(=O)C2=C(N1)N(C)C(=O)NC2=O > b510aeb3a711b220 $$$$ 163561 ROtclserve11150011292D 0 0.00000 0.000001098882 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 163561 > 54660-80-9 > CN1C(=C(C=O)C(=O)N(C)C1=O)N > aa6db6bc82679c28 $$$$ 163562 ROtclserve11150011292D 0 0.00000 0.000001098885 33 34 0 0 0 0 0 0 0 0 1 V2000 7.2125 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 2.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 -1.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 163562 > COC(=O)C1=NC2=C(C(=C1)OC)C(=O)N(C)C(=O)N2C > 250093865331d95a $$$$ 163563 ROtclserve11150011292D 0 0.00000 0.000001098887 47 49 0 0 0 0 0 0 0 0 1 V2000 6.5474 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 1.2071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5506 2.1581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9628 2.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0506 0.6193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8596 1.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5506 2.1581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1384 2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1329 2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0506 -0.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 -0.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9166 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9166 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0506 -2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 -1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0506 -3.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 1.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 2.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1446 0.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8321 2.7106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 3.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 2.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 2.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4982 0.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1630 2.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3093 3.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5811 3.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4973 3.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4536 -0.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4536 -2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5875 -3.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 19 22 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 163563 > 80015-55-0 > COC1=CC=C(CO[CH]2[CH](O)[CH](CO)O[CH]2N3C=CC(=N)NC3=O)C=C1 > 5efc0eeb055919ad $$$$ 163564 ROtclserve11150011292D 0 0.00000 0.000001098911 47 49 0 0 0 0 0 0 0 0 1 V2000 4.5322 0.0833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5322 0.0833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8412 -0.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -1.4555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2232 -0.8677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2721 -1.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 0.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -2.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 -2.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -3.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -3.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -5.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 0.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 -0.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 -1.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -0.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 1.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 3.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 4.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 3.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 5.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 6.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 6.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 1.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 1.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 1.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -2.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -4.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -4.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 -5.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 19 22 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 163564 > COC1=CC=C(CO[CH]2[CH](O)[CH](O[CH]2CO)N3C=CC(=N)NC3=O)C=C1 > bd24effd5e0800fe $$$$ 163565 ROtclserve11150011292D 0 0.00000 0.000001098936 49 52 0 0 0 0 0 0 0 0 1 V2000 6.4985 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5862 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2788 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 2.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5944 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8563 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5367 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3467 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2596 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 2.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 2.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6945 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 3.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 3.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 2.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 3.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 3.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4763 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6943 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9015 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7618 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 15 14 1 0 0 0 0 3 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 20 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 163565 > 80015-54-9 > COC1=CC=C(CO[CH]2[CH](O)[CH](CO)O[CH]2N3C=NC4=C(N)N=CN=C34)C=C1 > dbe95d04a6da6f06 $$$$ 163566 ROtclserve11150011292D 0 0.00000 0.000001098962 49 52 0 0 0 0 0 0 0 0 1 V2000 4.6783 -2.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.8023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 -0.9923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -0.4950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 -0.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 1.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 3.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 3.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 6.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 5.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -0.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -1.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -0.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9027 1.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 3.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 4.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3240 3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 5.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 6.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 6.4733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 0.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 0.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 163566 > 81366-75-8 > COC1=CC=C(CO[CH]2[CH](CO)O[CH]([CH]2O)N3C=NC4=C(N)N=CN=C34)C=C1 > a28063d2e0bc2db0 $$$$ 163567 ROtclserve11150011292D 0 0.00000 0.000001098985 21 21 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 163567 > 53731-88-7 > ONC(=O)NC1=CC=C(C=C1)[N+]([O-])=O > 25cdb08f65e31670 $$$$ 163568 ROtclserve11150011292D 0 0.00000 0.000001098986 35 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8581 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8581 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3581 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 0.5194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3581 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -0.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1672 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8581 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8581 0.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4781 1.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8581 2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9658 1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2755 1.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8057 -0.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7336 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4772 -0.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7933 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4646 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 -0.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 163568 > CCO[C](O)(C=O)[CH]1CCCN1.CC(O)=O > 3b8979de5ffb5e4f $$$$ 163569 ROtclserve11150011292D 0 0.00000 0.000001098987 41 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.1340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6839 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3039 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1139 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 10 25 1 0 0 0 0 4 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 7 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 M END > 163569 > NC1=NC(=C2N=C(NC2=N1)N=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC=N4)S > 514c44894390f45b $$$$ 163570 ROtclserve11150011292D 0 0.00000 0.000001099000 39 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.3426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -0.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.2087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9885 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1964 -2.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3303 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5872 -1.9882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 0.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7628 -2.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2655 -3.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 2 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 10 24 1 0 0 0 0 4 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 M END > 163570 > NC1=NC(=C2N=C(NC2=N1)N=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)S > 1f283eb78532e8f9 $$$$ 163571 ROtclserve11150011292D 0 0.00000 0.000001099025 41 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.3426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.2087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -0.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9885 -1.1792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.1964 -2.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1099 -2.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3303 -2.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5872 -1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 0.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8577 -3.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6763 -2.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3621 -1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 10 22 2 0 0 0 0 10 23 2 0 0 0 0 11 24 1 0 0 0 0 24 25 2 0 0 0 0 14 25 1 0 0 0 0 4 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 7 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 M END > 163571 > CC1=NN=C(NS(=O)(=O)C2=CC=C(C=C2)N=NC3=NC4=C(S)N=C(N)N=C4N3)S1 > 4faafdafb2e665d8 $$$$ 163572 ROtclserve11150011292D 0 0.00000 0.000001099050 33 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -0.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 163572 > NC1=NC(=C2N=C(NC2=N1)N=NC3=CC=C(C=C3)S(N)(=O)=O)S > 56df5c7f5ce0f292 $$$$ 163573 ROtclserve11150011292D 0 0.00000 0.000001099062 47 51 0 0 0 0 0 0 0 0 1 V2000 3.0000 -0.6821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1671 -0.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 0.8407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 -0.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -0.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4050 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4050 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1370 -2.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2710 -2.1480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0031 -2.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8691 -2.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7351 -2.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7351 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6291 -0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5351 -1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5351 -2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6291 -2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8691 -0.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0031 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7710 -3.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7710 -1.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 -2.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 1.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9419 -0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1370 -3.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6219 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0709 -0.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0709 -2.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6219 -3.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4661 -0.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 -2.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1360 -1.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 15 26 2 0 0 0 0 15 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 2 0 0 0 0 10 29 1 0 0 0 0 4 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 2 32 1 0 0 0 0 31 33 1 0 0 0 0 1 34 1 0 0 0 0 7 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 M END > 163573 > NC1=NC(=C2N=C(NC2=N1)N=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC5=C(C=CC=C5)N=C4)S > a538d4fd32591d8b $$$$ 163574 ROtclserve11150011292D 0 0.00000 0.000001099083 32 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 21 23 1 0 0 0 0 14 17 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 M END > 163574 > NC1=NC(=C2N=C(NC2=N1)N=NC3=CC=C(C=C3)S(O)(=O)=O)S > 5e260551d6c33686 $$$$ 163575 ROtclserve11150011292D 0 0.00000 0.000001099099 42 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.1340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8739 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6839 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3039 -3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1139 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 10 25 1 0 0 0 0 4 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 7 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 M END > 163575 > NC1=NC(=C2N=C(NC2=N1)N=NC3=CC=C(C=C3)S(=O)(=O)NC4=CC=CC=N4)S > 426073dcd9a6e07c $$$$ 163576 ROtclserve11150011292D 0 0.00000 0.000001099122 47 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9939 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9939 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4939 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3863 -0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0765 -0.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6016 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9113 0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6839 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6839 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3039 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8039 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 19 25 2 0 0 0 0 13 26 1 0 0 0 0 26 27 2 0 0 0 0 10 27 1 0 0 0 0 4 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 2 30 1 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 7 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 163576 > NC1=NC(=C2N=C(NC2=N1)N=NC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)S > a53e2e4bd23c26e4 $$$$ 163577 ROtclserve11150011292D 0 0.00000 0.000001099147 47 50 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.8349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4939 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9570 -2.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1839 -3.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0309 -3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3039 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4939 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1139 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4939 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 2 0 0 0 0 21 23 1 0 0 0 0 10 24 2 0 0 0 0 10 25 2 0 0 0 0 11 26 1 0 0 0 0 26 27 2 0 0 0 0 14 27 1 0 0 0 0 4 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 2 30 1 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 7 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 163577 > CC1=NC(=NC(=C1)C)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=NC4=C(S)N=C(N)N=C4N3 > 07e0ab1c1dcc7cd7 $$$$ 163578 ROtclserve11150011292D 0 0.00000 0.000001099160 44 47 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.8349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 -1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9570 -2.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1839 -3.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0309 -3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3039 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1139 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 2 0 0 0 0 10 23 2 0 0 0 0 10 24 2 0 0 0 0 11 25 1 0 0 0 0 25 26 2 0 0 0 0 14 26 1 0 0 0 0 4 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 28 30 1 0 0 0 0 1 31 1 0 0 0 0 7 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 M END > 163578 > CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=NC4=C(S)N=C(N)N=C4N3 > 94851b7f2a7d410c $$$$ 163579 ROtclserve11150011292D 0 0.00000 0.000001099185 23 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.5053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 163579 > CCCC1=NN2C(=S)NN=C2NN1 > 12287fc86ca2c78f $$$$ 163580 ROtclserve11150011292D 0 0.00000 0.000001099194 31 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -1.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -1.5077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -2.6218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -2.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -3.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -2.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 163580 > OC1=C(C2=NN3C(=S)NNC3=NN2)C4=C(C=CC=C4)C=C1 > 6f8a9363793914b9 $$$$ 163581 ROtclserve11150011292D 0 0.00000 0.000001099196 32 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 0.1329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -2.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2120 -1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -3.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 163581 > CCOC1=CC(=CC=C1O)C2=NN3C(=S)NNC3=NN2 > 546c95233293c8f8 $$$$ 163582 ROtclserve11150011292D 0 0.00000 0.000001099206 32 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 0.6329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2120 -1.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -2.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 163582 > COC1=CC=C(C=C1OC)C2=NN3C(=S)NNC3=NN2 > 280e1ca870ef9da0 $$$$ 163583 ROtclserve11150011292D 0 0.00000 0.000001099210 21 23 0 0 0 0 0 0 0 0 1 V2000 6.1808 0.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 1.6540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -0.9059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 2.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3306 -0.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 163583 > S=C1NN=C2NNC(=NN12)C3=COC=C3 > 8612591fdbb7bd84 $$$$ 163584 ROtclserve11150011292D 0 0.00000 0.000001099212 27 29 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 1.5053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 2 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 163584 > CC1=CC=C(C=C1)C2=NN3C(=S)NN=C3NN2 > d0924d625449ae6c $$$$ 163585 ROtclserve11150011292D 0 0.00000 0.000001099213 32 34 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 0.7553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2120 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 2 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 163585 > COC1=CC(=CC(=C1)OC)C2=NN3C(=S)NN=C3NN2 > cf0853ad49db24d3 $$$$ 163586 ROtclserve11150011292D 0 0.00000 0.000001099217 24 26 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.5053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 2 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 163586 > S=C1NN=C2NNC(=NN12)C3=CC=CC=C3 > 024c5fb34fba0cee $$$$ 163587 ROtclserve11150011292D 0 0.00000 0.000001099218 78 78 0 0 0 0 0 0 0 0 1 V2000 11.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -8.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -8.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 M END > 163587 > 4443-55-4 > CCCCCCCCCCCCCCCCCCCCC1CCCCC1 > 083b9bfca572d637 $$$$ 163588 ROtclserve11150011292D 0 0.00000 0.000001099221 72 72 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 M END > 163588 > 2398-66-5 > CCCCCCCCCCCCCCCCCC[CH](C)C1=CC=CC=C1 > 2325cebc3252670c $$$$ 163589 ROtclserve11150011292D 0 0.00000 0.000001099232 78 78 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -8.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -8.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 M END > 163589 > 4443-56-5 > CCCCCCCCCCCCCCCCCC[CH](C)C1CCCCC1 > e9cd3466b5b36d5c $$$$ 163590 ROtclserve11150011292D 0 0.00000 0.000001099233 78 78 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -7.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -7.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 M END > 163590 > 4443-58-7 > CCCCCCCCCCCCCCCC[CH](CCC)C1CCCCC1 > 6a13d78db4c3176e $$$$ 163591 ROtclserve11150011292D 0 0.00000 0.000001099239 104103 0 0 0 0 0 0 0 0 1 V2000 21.9186 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 24 81 1 0 0 0 0 24 82 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 0 0 0 0 27 89 1 0 0 0 0 28 90 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 30 95 1 0 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 34103 1 0 0 0 0 34104 1 0 0 0 0 M END > 163591 > 55429-84-0 > CCCCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC > 218f3baf9df15a45 $$$$ 163592 ROtclserve11150011292D 0 0.00000 0.000001099247 73 74 0 0 0 0 0 0 0 0 1 V2000 14.9916 5.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0131 5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7024 4.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7239 4.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4133 3.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.7246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -4.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -5.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -5.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -4.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1195 4.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5983 5.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8638 6.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9925 5.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3993 5.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 3.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3163 4.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7034 4.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1101 4.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 2.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0271 3.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 3.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8210 3.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1447 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7379 1.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 2.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 1.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8555 0.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4488 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8359 1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 0.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 -0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 0.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -2.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -1.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -0.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -3.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -2.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -2.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -3.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -3.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -5.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -6.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -6.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.9217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -5.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -5.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -4.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -4.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 M END > 163592 > 55401-73-5 > CCCCCCCCCCCCCCCC[CH]1CC[CH]2CCCC[CH]12 > 8517ed10594a747d $$$$ 163593 ROtclserve11150011292D 0 0.00000 0.000001099257 80 79 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 M END > 163593 > 55282-17-2 > CCCCCCCCCCCCCCCCCCCCCC(CC)CC > 5a7f653bbd918770 $$$$ 163594 ROtclserve11150011292D 0 0.00000 0.000001099264 75 75 0 0 0 0 0 0 0 0 1 V2000 8.0052 5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6032 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4693 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 4.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 5.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 5.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 5.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 4.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 3.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 3.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 3.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -0.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -2.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -2.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -2.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -3.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -4.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -5.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -5.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -5.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -5.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -4.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -3.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 -0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 -0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 -0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2697 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1357 -0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3387 -0.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0018 -1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7793 -1.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0062 -0.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1593 -0.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 M END > 163594 > 5638-09-5 > CCCCCCCCC(CCCCCCCC)CCCC1CCCC1 > 86ced64b31e9936d $$$$ 163595 ROtclserve11150011292D 0 0.00000 0.000001099267 73 74 0 0 0 0 0 0 0 0 1 V2000 11.4693 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6032 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 4.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1867 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7793 -0.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0062 0.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1593 0.7051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0018 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1357 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3387 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2697 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 0.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 0.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.9395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -2.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -4.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -4.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 3.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 2.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 2.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 4.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 4.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 4.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 4.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2707 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3574 3.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 2.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 M END > 163595 > 7225-68-5 > CCCCCCCCC(CCCC1CCCC1)CCCC2CCCC2 > bbb57346585c1282 $$$$ 163596 ROtclserve11150011292D 0 0.00000 0.000001099276 69 71 0 0 0 0 0 0 0 0 1 V2000 3.6750 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 4.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1867 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9187 -0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.9395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -2.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -4.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 3.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 2.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 2.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 4.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 4.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 4.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 4.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2707 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3574 3.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 2.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0376 -0.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 -0.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 -0.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 0.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0894 0.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 1.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8963 1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0449 1.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 1.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -4.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 M END > 163596 > 66374-93-4 > C1CCC(C1)CCCC(CCCC2CCCC2)=CCCC3CCCC3 > 02fedb9573f1111e $$$$ 163611 ROtclserve11150011292D 0 0.00000 0.000001099281 40 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -2.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -3.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0382 -3.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5594 -2.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 -2.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -3.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 0.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 163611 > 35838-58-5 > CCOC(=O)C1=CN=C2N(CC)N=CC2=C1NN=C(C)C > 3f495f4d9194a1a9 $$$$ 163627 ROtclserve11150011292D 0 0.00000 0.000001099285 36 38 0 0 0 0 0 0 0 0 1 V2000 4.3958 3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.8114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7422 -1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 -2.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 -3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -3.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 2.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 3.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 4.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 3.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 0.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 -1.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 -3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 -4.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -3.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -2.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 0.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4113 1.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 3.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 3.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 3.6816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 163627 > 6098-44-8 > CC(=O)ON(C(C)=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2 > 70cedaff691bec46 $$$$ 163628 ROtclserve11150011292D 0 0.00000 0.000001099288 40 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 163628 > CC(=O)C(C(C(C(C)=O)C(C)=O)C1=CC=CN=C1)C(C)=O > a3fe8b58eda68478 $$$$ 163629 ROtclserve11150011292D 0 0.00000 0.000001099298 39 40 0 0 0 0 0 0 0 0 1 V2000 6.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 163629 > 20158-69-4 > CC1=CC=C(C=C1)S(=O)(=O)N(CC(O)=O)CC2=CC=CC=C2 > a283a95746a69960 $$$$ 163630 ROtclserve11150011292D 0 0.00000 0.000001099323 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 163630 > 16652-64-5 > N[CH](CC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O > 7f20a14a4e37f90a $$$$ 163631 ROtclserve11150011292D 0 0.00000 0.000001099343 39 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 163631 > OC(=O)[CH](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC=O > 28f011a1c0747c60 $$$$ 163632 ROtclserve11150011292D 0 0.00000 0.000001099367 27 27 0 0 0 0 0 0 0 0 1 V2000 7.6962 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 6 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 163632 > 55825-25-7 > CC1=CC(=C(N)C(=C1)S(N)(=O)=O)S(N)(=O)=O > 5bffb4cb6da9d91c $$$$ 163633 ROtclserve11150011292D 0 0.00000 0.000001099382 24 24 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 163633 > CC1=CC(=C(C(=C1)[N+]([O-])=O)S(N)(=O)=O)N > 751b8612360619b2 $$$$ 163634 ROtclserve11150011292D 0 0.00000 0.000001099389 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 21 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 22 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 M END > 163634 > NC1=C(C=C(Cl)C(=C1)Cl)S(=O)(=O)NO.C2COCCO2 > 5d38bb225cd2f4f2 $$$$ 163635 ROtclserve11150011292D 0 0.00000 0.000001099390 23 23 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 163635 > 36110-09-5 > CC1=CC(=C(C=C1Cl)S(=O)(=O)NO)N > 2d84a34c64c33efd $$$$ 163636 ROtclserve11150011292D 0 0.00000 0.000001099399 23 23 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 163636 > 5016-11-5 > CC1=CC(=C(N)C=C1Cl)S(=O)(=O)NO > 7b893a2dfddae532 $$$$ 163637 ROtclserve11150011292D 0 0.00000 0.000001099412 18 18 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 163637 > 35337-99-6 > NS(=O)(=O)C1=C(O)C(=CC(=C1)Cl)Cl > ab4675fd100804d8 $$$$ 163638 ROtclserve11150011292D 0 0.00000 0.000001099416 33 35 0 0 0 0 0 0 0 0 2 V2000 5.9820 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.7897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.2797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2622 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 1.7792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9904 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8506 2.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 1.2825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1224 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 1.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -0.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 1.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -2.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 2 23 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 M CHG 2 15 1 20 -1 M END > 163638 > 34522-68-4 > ON1[CH](NC2=CC(=C(Cl)C=C2S1(=O)=O)Cl)C3=CC=C(C=C3)[N+]([O-])=O > c94ffd553b08650b $$$$ 163639 ROtclserve11150011292D 0 0.00000 0.000001099426 36 37 0 0 0 0 0 0 0 0 1 V2000 6.0229 1.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4920 0.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -2.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.9686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -2.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8947 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 1.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7511 2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2951 -0.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -2.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 -0.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5147 0.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3711 2.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 3.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 15 17 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 163639 > 36110-11-9 > COC(=O)C[C]1(NC2=C(C=C(Cl)C(=C2)Cl)S(=O)(=O)N1O)C(=O)OC > 240543f56eaf3ccf $$$$ 163640 ROtclserve11150011292D 0 0.00000 0.00000120391 999-99-9 148155 0 0 0 0 0 0 0 0 2 V2000 7.6871 5.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9941 4.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 6.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 3.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9718 4.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 7.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2755 5.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 3.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 7.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 7.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 6.4367 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.5613 4.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9993 7.7091 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 8.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 6.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 8.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 5.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9727 4.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5107 4.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 9.0340 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4600 7.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 9.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 5.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 8.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7459 6.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3785 3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0107 4.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2437 9.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 9.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9983 8.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0301 7.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 6.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7899 2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5295 10.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7141 9.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4790 10.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9175 8.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9175 7.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 6.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1957 1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 2.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9368 11.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0546 11.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7132 8.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7160 6.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 6.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6071 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3380 12.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6356 8.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0129 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4243 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -1.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4299 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 -2.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -3.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0587 -4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4645 -5.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 -6.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2817 -7.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6930 -7.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 -8.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -7.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 -9.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9160 -10.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3274 -11.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7332 -12.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -11.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3065 5.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 5.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 4.5017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 4.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 3.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9491 5.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5425 4.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 3.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1269 5.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8878 9.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 7.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 9.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 9.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 8.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1757 5.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8087 2.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8929 3.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4738 3.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3207 3.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5477 4.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 5.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 6.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1506 9.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 7.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 7.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4207 11.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5089 10.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5616 11.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4114 11.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5476 11.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6347 9.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3427 6.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2110 6.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 7.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 6.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1768 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 0.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 12.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5867 12.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7700 12.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7141 7.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1289 8.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6294 -0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2603 -2.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3444 -1.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4953 -0.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 -0.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3644 -1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -2.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7271 -3.0951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0775 -4.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1616 -3.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6752 -4.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8947 -5.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9788 -5.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1297 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4477 -4.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -4.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4456 -5.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 -6.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7119 -7.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 -6.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -8.4173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5291 -9.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6132 -8.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 -7.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 -7.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6332 -8.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 -9.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 -9.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3463 -10.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4304 -10.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9440 -11.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 -12.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 -12.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2999 -12.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -10.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 -11.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -11.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 32 39 2 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 34 42 2 0 0 0 0 35 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 43 49 1 0 0 0 0 45 50 2 0 0 0 0 48 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 11 13 1 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 22 29 1 0 0 0 0 26 32 1 0 0 0 0 31 36 1 0 0 0 0 35 37 2 0 0 0 0 38 39 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 8 72 1 0 0 0 0 8 73 1 0 0 0 0 8 74 1 0 0 0 0 12 75 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 78 1 0 0 0 0 22 79 1 0 0 0 0 23 80 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 84 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 36 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 51112 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 54115 1 0 0 0 0 54116 1 0 0 0 0 54117 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 56120 1 0 0 0 0 56121 1 0 0 0 0 57122 1 0 0 0 0 58123 1 0 0 0 0 58124 1 0 0 0 0 59125 1 0 0 0 0 59126 1 0 0 0 0 59127 1 0 0 0 0 60128 1 0 0 0 0 60129 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 62132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 64135 1 0 0 0 0 64136 1 0 0 0 0 64137 1 0 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 66140 1 0 0 0 0 66141 1 0 0 0 0 67142 1 0 0 0 0 68143 1 0 0 0 0 68144 1 0 0 0 0 68145 1 0 0 0 0 69146 1 0 0 0 0 69147 1 0 0 0 0 69148 1 0 0 0 0 M CHG 2 11 1 20 1 M END > 163640 > 999-99-9 > CCC1=C(C)C2=CC3=C(C=C)C(=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C6=[N+]5[Mg]7(N34)N8C(=CC1=[N+]27)C(=C(C(=O)NCCO)C8=C6CC(=O)OC)C)C > 9dcf159d106f7d86 $$$$ 163641 ROtclserve11150011292D 0 0.00000 0.000001099439 23 23 0 0 0 0 0 0 0 0 1 V2000 3.0878 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2788 -1.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -3.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -1.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 163641 > 42468-59-7 > CN1C[CH](COCC#C)OC1=O > 97c07ab63abac5f6 $$$$ 163642 ROtclserve11150011292D 0 0.00000 0.000001099461 26 26 0 0 0 0 0 0 0 0 1 V2000 4.1756 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0878 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -3.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -1.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8619 2.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 3.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 3.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 163642 > 42468-60-0 > CC#CCOC[CH]1CN(C)C(=O)O1 > eb8ed7781e93f092 $$$$ 163643 ROtclserve11150011292D 0 0.00000 0.000001099482 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 163643 > 33212-02-1 > ClC[CH](COCC#C)OC(=O)NC1=CC=CC=C1 > a75f18234031f842 $$$$ 163644 ROtclserve11150011292D 0 0.00000 0.000001099496 39 41 0 0 0 0 0 0 0 0 1 V2000 5.5443 0.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.2218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2686 2.0319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2686 2.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5334 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 2.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8578 2.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 2.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 1.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 1.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 2.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 2.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 4.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 3.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 3.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 163644 > 60870-18-0 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC3=C([Se]CC=C)N=CN=C23 > a01370ec5968583f $$$$ 163645 ROtclserve11150011292D 0 0.00000 0.000001099522 35 37 0 0 0 0 0 0 0 0 1 V2000 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.2834 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 -2.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -2.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -1.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 1 11 2 0 0 0 0 9 12 1 0 0 0 0 13 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 163645 > 57469-75-7 > C[Se]C1=NC2=C(N=CN=C2O)N1[CH]3O[CH](CO)[CH](O)[CH]3O > 7d39e1150e653b25 $$$$ 163646 ROtclserve11150011292D 0 0.00000 0.000001099547 30 32 0 0 0 0 0 0 0 0 1 V2000 3.8366 0.5320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6456 -0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.1261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8147 0.7399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2215 1.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 1.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8919 0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -1.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 -1.5139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5754 -1.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9299 1.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8369 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -0.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 1.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 0.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 1.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2497 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 12 18 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 163646 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C3C(=O)NN=NC3=N2 > dd9aa1358cb5ac5b $$$$ 163647 ROtclserve11150011292D 0 0.00000 0.000001099572 35 37 0 0 0 0 0 0 0 0 2 V2000 5.5443 0.8516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.0989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8065 -0.4063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6145 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.1563 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 4.3621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -0.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 -1.7169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8083 -1.4063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6183 -1.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 -2.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -3.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 0.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 1.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -1.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 -2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 -2.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 -2.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -3.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -4.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 3 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 9 -1 10 1 M END > 163647 > 61210-35-3 > NC1=[N+]([O-])C=NC2=C1C(=CN2[CH]3O[CH](CO)[CH](O)[CH]3O)C#N > 5e34827129da5ac5 $$$$ 163648 ROtclserve11150011292D 0 0.00000 0.000001099597 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6783 0.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.3651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 -0.6725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7485 -0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 4.0959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -1.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.9831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 -1.6725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 -2.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -0.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -2.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -3.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 15 16 3 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 163648 > 57071-71-3 > COC1=C2C(=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC=N1)C#N > 9dc47a3042d3e441 $$$$ 163649 ROtclserve11150011292D 0 0.00000 0.000001099622 19 19 0 0 0 0 0 0 0 0 2 V2000 6.1124 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -0.3548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -0.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.0240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6931 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1124 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2103 -1.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 163649 > CSC1=NNC(=C1C(N)=O)N=[N+]=[N-] > 0009140664990c82 $$$$ 163650 ROtclserve11150011292D 0 0.00000 0.000001099626 31 33 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 0.9095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.4111 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.4068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 1.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 2.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 1.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 163650 > 57024-74-5 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C(I)C3=CN=CN=C23 > a313c3118c6816ec $$$$ 163651 ROtclserve11150011292D 0 0.00000 0.000001099651 17 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 163651 > 52605-86-4 > NC1=NC(=C2N=CNC2=C1)[SeH] > b259fd926ccf487e $$$$ 163652 ROtclserve11150011292D 0 0.00000 0.000001099652 41 43 0 0 0 0 0 0 0 0 1 V2000 6.3981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 163652 > CN(CC(O)=O)CC1=C2C=CC=CC2=C(C)C3=C1C=CC=C3 > 98b5f170fd8838a8 $$$$ 163653 ROtclserve11150011292D 0 0.00000 0.000001099671 42 44 0 0 0 0 0 0 0 0 1 V2000 7.2641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 163653 > CC1=C2C=CC=CC2=C(CSC[CH](N)C(O)=O)C3=C1C=CC=C3 > 52f7303073374108 $$$$ 163654 ROtclserve11150011292D 0 0.00000 0.000001099695 48 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.3484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 3.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1062 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2121 1.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -1.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -2.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4481 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -2.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 -3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3148 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 -4.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 -4.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6395 0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 1.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 2.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 1.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -1.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -3.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8290 -2.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 -4.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3818 -5.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -4.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 163654 > 60084-64-2 > CC1=C2C(=C(CSC[CH](N)C(O)=O)C3=CC=CC=C13)C=CC4=C2C=CC=C4 > f91a8b292aeaa72c $$$$ 163655 ROtclserve11150011292D 0 0.00000 0.000001099720 47 49 0 0 0 0 0 0 0 0 1 V2000 4.6660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 11 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 6 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 163655 > CC(=O)N[CH](CSCC1=C2C=CC=CC2=C(C)C3=CC=CC=C13)C(O)=O > af198e95864ae82a $$$$ 163656 ROtclserve11150011292D 0 0.00000 0.000001099737 50 52 0 0 0 0 0 0 0 0 1 V2000 5.5321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -4.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 163656 > CC(=O)N[CH](CCSCC1=C2C=CC=CC2=C(C)C3=CC=CC=C13)C(O)=O > 6ec9bcda0c6597d1 $$$$ 163657 ROtclserve11150011292D 0 0.00000 0.000001099762 56 59 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.8484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 -0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9442 1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 -3.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 -3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0302 -3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0469 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 -5.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 5.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3715 -0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 1.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9418 2.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -3.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5610 -3.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5874 -5.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1139 -5.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -5.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 163657 > CC(=O)N[CH](CCSCC1=C2C=CC3=C(C=CC=C3)C2=C(C)C4=CC=CC=C14)C(O)=O > 2681e5c64c5f1302 $$$$ 163658 ROtclserve11150011292D 0 0.00000 0.000001099774 24 25 0 0 0 0 0 0 0 0 1 V2000 2.5802 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -1.1757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 -0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 1.0033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 2.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 2.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 1.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 -2.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 -2.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 -1.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -0.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 -0.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 0.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 1.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 1.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 163658 > 41230-61-9 > CC1=NC2=C(N=C(C)C1)C(=NO2)C > 371aa95e56d5bb79 $$$$ 163659 ROtclserve11150011292D 0 0.00000 0.000001099776 27 28 0 0 0 0 0 0 0 0 1 V2000 6.2633 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -1.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 -0.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -0.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 0.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 0.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 1.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 2.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 1.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 0.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 163659 > 41230-62-0 > CC1=CC=C(C)N1C2=C(N)ON=C2C > e562e534fe0b4a57 $$$$ 163660 ROtclserve11150011292D 0 0.00000 0.000001099779 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.4920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 1.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 1.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 4.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 5.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 4.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 3.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5149 3.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 163660 > 37781-57-0 > CCOC(=O)C1=CC[CH](O1)N2C=C(F)C(=O)NC2=O > a66c5ca299e8abe0 $$$$ 163661 ROtclserve11150011292D 0 0.00000 0.000001099785 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8198 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 3.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 1.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 3.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 2.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 163661 > CC1=CN([CH]2O[CH](CO)C=C2)C(=O)NC1=O > b4ac057a64c4fcc1 $$$$ 163662 ROtclserve11150011292D 0 0.00000 0.000001099810 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3871 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6962 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0052 0.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9562 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 2.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4170 0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0318 3.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 6 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 163662 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=N)N=C2NCC(O)=O > f7616629c1bec522 $$$$ 163663 ROtclserve11150011292D 0 0.00000 0.000001099829 47 49 0 0 0 0 0 0 0 0 1 V2000 5.3104 -5.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -4.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -2.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -0.2132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.3559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 0.7378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -0.2132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -5.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -4.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -3.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -3.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -4.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -2.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -2.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -1.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -1.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -2.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -2.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 0.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 0.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 5.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 3.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 4.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 1.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 2.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 7 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > 163663 > OCCN1CCC2(CC1)SSC3(CCN(CCO)CC3)S2 > 6ae1674ed2aa4455 $$$$ 163664 ROtclserve11150011292D 0 0.00000 0.000001099854 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 14 2 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 163664 > 51678-00-3 > C[As](C)SC1=NC(=NC=C1)S[As](C)C > 38711856acf1dbf7 $$$$ 163665 ROtclserve11150011292D 0 0.00000 0.000001099879 52 52 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 13 19 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 5 27 2 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 163665 > 50604-19-8 > C[As](C)[Se][CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O > 7c428f95a7857183 $$$$ 163666 ROtclserve11150011292D 0 0.00000 0.000001099880 32 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 163666 > 50604-20-1 > C[As](C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O > 3cd4935a437b5808 $$$$ 163667 ROtclserve11150011292D 0 0.00000 0.000001099905 32 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 163667 > 50604-21-2 > C[As](C)[Se][CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O > 88ab87dcadfcf03e $$$$ 163668 ROtclserve11150011292D 0 0.00000 0.000001099930 14 14 0 0 0 0 0 0 0 0 1 V2000 3.9538 2.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 163668 > 62409-18-1 > ONC(=O)C1=CC(=O)NO1 > bd406ed2315c86b4 $$$$ 163669 ROtclserve11150011292D 0 0.00000 0.00000120420 999-99-9 22 24 0 0 0 0 0 0 0 0 2 V2000 3.7982 2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 0.7470 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3860 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 0.1592 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 0.1606 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6950 0.7470 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1957 -0.7854 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.5764 -0.7854 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 0.1606 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1897 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.5935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -1.5935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 2.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 3.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 2.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 2.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -1.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -2.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -1.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -2.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 6 3 1 6 -1 7 1 8 1 9 1 11 -1 M END > 163669 > 999-99-9 > CC1=[N+]2[N-]C(=[S+][Pd]23[S+]=C(N)[N-][N+]3=C1)N > 075cbeaee9a730af $$$$ 163784 ROtclserve11150011292D 0 0.00000 0.000001099932 124124 0 0 0 0 0 0 0 0 1 V2000 2.0000 -9.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -8.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -8.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -8.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -8.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -7.1782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3660 -6.6782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3660 -6.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -4.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8660 -4.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 -3.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3660 -3.2141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8660 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 -1.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3660 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3660 3.7141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8660 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3660 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3660 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8660 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8660 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8660 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 4.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 5.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 6.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 7.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 8.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3660 8.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8660 9.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3660 -1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8660 -4.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -6.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -9.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -10.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -9.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -8.2997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -8.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -9.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -9.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -7.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -7.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -8.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -8.2563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 -7.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 -7.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2584 -7.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -6.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 -5.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -5.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 -6.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4486 -6.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -4.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -4.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -5.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9486 -5.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9737 -3.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2834 -3.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -4.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4486 -4.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4737 -2.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7834 -3.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9860 -3.2141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6760 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2584 -2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9486 -1.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0560 4.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9860 3.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3911 3.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3911 2.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8410 1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8410 2.3806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3911 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3911 0.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7460 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1760 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4860 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 -0.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 -1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 -0.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 0.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 2.3806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 3.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 2.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 4.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 4.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 5.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 5.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 6.7107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 5.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 6.7797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 7.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 8.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3911 7.6457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 8.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8410 9.3088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4030 10.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5560 10.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3291 9.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4860 -4.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -5.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -6.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 28 32 2 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 18 46 2 0 0 0 0 17 47 1 0 0 0 0 8 48 1 0 0 0 0 7 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 7 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 20 81 1 0 0 0 0 21 82 1 0 0 0 0 21 83 1 0 0 0 0 22 84 1 0 0 0 0 22 85 1 0 0 0 0 23 86 1 0 0 0 0 23 87 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 25 90 1 0 0 0 0 25 91 1 0 0 0 0 26 92 1 0 0 0 0 27 93 1 0 0 0 0 31 94 1 0 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 34 97 1 0 0 0 0 34 98 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 38105 1 0 0 0 0 38106 1 0 0 0 0 39107 1 0 0 0 0 39108 1 0 0 0 0 40109 1 0 0 0 0 40110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 43115 1 0 0 0 0 43116 1 0 0 0 0 44117 1 0 0 0 0 44118 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 47122 1 0 0 0 0 48123 1 0 0 0 0 48124 1 0 0 0 0 M END > 163784 > 61574-56-9 > CCCCCCCCCCCCC[CH](CC(=O)N[CH](CCCN)C(O)=O)OC(=O)[CH](O)CCCCCCCC[CH]1C[CH]1CCCCCC > 501e5156b96fcfb7 $$$$ 163786 ROtclserve11150011292D 0 0.00000 0.000001099933 28 29 0 0 0 0 0 0 0 0 2 V2000 4.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 2 12 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 1 12 1 M END > 163786 > 69031-86-3 > CC1=CC=C(C=C1)S(=O)(=O)[N+]2=CC=CC=C2 > f95fb237adec5b3c $$$$ 163787 ROtclserve11150011292D 0 0.00000 0.000001099957 71 73 0 0 0 0 0 0 0 0 1 V2000 4.5411 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 4.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1867 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9187 -0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 0.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 0.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.9395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -2.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -4.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 3.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 2.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 2.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 4.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 4.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 4.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 4.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2707 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3574 3.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 2.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0376 -0.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 -0.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 -0.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 0.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0894 0.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 1.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8963 1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0449 1.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 1.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -4.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 M END > 163787 > 55429-35-1 > C1CCC(C1)CCCC(CCCC2CCCC2)CCCC3CCCC3 > b03c9e9fbf221b2d $$$$ 163788 ROtclserve11150011292D 0 0.00000 0.000001099961 69 71 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 M END > 163788 > 66374-92-3 > C1CCC(CC1)CCC(CCC2CCCCC2)=CCC3CCCCC3 > 2891bca4455952c4 $$$$ 163789 ROtclserve11150011292D 0 0.00000 0.000001099965 78 78 0 0 0 0 0 0 0 0 1 V2000 11.4693 8.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4693 7.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6032 7.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6032 6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -6.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -5.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -4.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -3.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -8.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -8.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -7.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0893 8.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4693 9.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8493 8.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6813 7.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0799 7.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 7.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9927 7.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8153 5.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2138 6.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 6.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1266 5.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9493 4.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3478 4.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 4.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 4.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0832 2.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4818 3.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3946 2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -1.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 -1.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -1.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -3.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -2.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -5.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -6.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -6.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -5.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -4.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -4.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -4.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 -2.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -6.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -8.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -8.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -9.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -9.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -8.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -8.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -7.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 M END > 163789 > 6703-82-8 > CCCCCCCCCCCCCCCCCCCCCC1CCCC1 > f9cce3168afd7e4a $$$$ 163790 ROtclserve11150011292D 0 0.00000 0.000001099969 73 74 0 0 0 0 0 0 0 0 1 V2000 17.2619 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7619 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7619 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7249 -4.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5719 -4.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7988 -3.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3445 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6542 -2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1793 -3.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8695 -3.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8445 -2.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1542 -1.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6793 -2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3695 -2.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3445 -1.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6542 -0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 -1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8695 -1.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8445 -0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 -1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 0.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 0.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 1.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 2.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 2.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 3.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 3.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 4.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 4.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 4.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 1.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 M END > 163790 > 66359-81-7 > CCCCCCCCCCCCCCCC[CH]1C[CH]2CCCC[CH]2C1 > 35bd821146fe38dc $$$$ 163791 ROtclserve11150011292D 0 0.00000 0.000001099973 51 53 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 8 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 163791 > 55334-57-1 > C(CC1=CC=CC=C1)C(CCC2=CC=CC=C2)=CCC3=CC=CC=C3 > 734501aacec4f5fa $$$$ 163792 ROtclserve11150011292D 0 0.00000 0.000001099998 65 68 0 0 0 0 0 0 0 0 1 V2000 12.3923 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -3.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -3.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -3.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -1.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 23 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 163792 > 56247-76-8 > CCCCCCCCCC=C(C1=C2C=CC=CC2=CC=C1)C3=C4C=CC=CC4=CC=C3 > 470a17d6f6e3ed3b $$$$ 163793 ROtclserve11150011292D 0 0.00000 0.000001100004 74 76 0 0 0 0 0 0 0 0 1 V2000 9.8622 5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5321 -3.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 -4.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6660 -5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 -3.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9061 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -5.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1722 4.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 5.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 6.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 5.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 4.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 3.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -0.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -1.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -2.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -1.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -2.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -3.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 -3.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 -5.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -5.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -5.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -5.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -3.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -3.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -4.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -4.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -5.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -5.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -5.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 -5.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 -5.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -5.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -4.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -4.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -3.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 -2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 -2.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 M END > 163793 > 55401-75-7 > CCCCCCCCCCCC[CH]1[CH]2CCCC[CH]2C[CH]3CCCC[CH]13 > fab8cdef74dfe372 $$$$ 163794 ROtclserve11150011292D 0 0.00000 0.000001100006 71 73 0 0 0 0 0 0 0 0 1 V2000 4.5411 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 1.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 2.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -4.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -4.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -2.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 3.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 2.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 3.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 3.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 2.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 3.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 M END > 163794 > 55401-70-2 > C1CCC(CC1)CCC(CCCC2CCCC2)CCC3CCCCC3 > ff69f6fd8761e24b $$$$ 163795 ROtclserve11150011292D 0 0.00000 0.000001100010 71 73 0 0 0 0 0 0 0 0 1 V2000 4.5411 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 2.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -4.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -4.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -2.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 1.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 2.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3921 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3796 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 M END > 163795 > 55401-72-4 > C1CCC(CC1)CCC(CCCC2CCCC2)CCCC3CCCC3 > c615e6c54ed2639b $$$$ 163796 ROtclserve11150011292D 0 0.00000 0.000001100017 84 87 0 0 0 0 0 0 0 0 1 V2000 7.2641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8622 4.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8622 5.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7561 6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 -4.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 -5.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8574 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8574 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 6.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3515 6.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2731 5.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8713 6.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -6.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -6.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -5.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -6.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -4.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -4.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -3.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -3.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 6.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3515 3.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 3.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8713 4.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2731 4.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 7 28 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 9 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 M END > 163796 > 55268-64-9 > C(CCCCC[CH]1CCC[CH]2CCCC[CH]12)CCCC[CH]3CCC[CH]4CCCC[CH]34 > 2c23f61400449dcb $$$$ 163797 ROtclserve11150011292D 0 0.00000 0.000001100022 58 61 0 0 0 0 0 0 0 0 1 V2000 3.7749 4.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 3.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 0.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5894 -0.2345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5975 -1.2761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5075 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -4.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -4.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 -2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9716 -2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 -3.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 2.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 4.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 2.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 3.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 4.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 4.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 4.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 0.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -1.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -3.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -4.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -5.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 -5.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 -1.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -0.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 0.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2816 -3.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 -2.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6616 -2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -1.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -2.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 1.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6828 4.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 5.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 5.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 2.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6349 2.4642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4113 3.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 163797 > 35202-52-9 > COC1=C(OC)C=C2[CH]3CNC[CH]3[CH](CC2=C1)C4=CC(=C(OC)C(=C4)OC)OC > f8d593e86276dab2 $$$$ 163798 ROtclserve11150011292D 0 0.00000 0.000001100047 33 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 163798 > CCOC(=O)C1=C(SC(N)=N)N=C(N=C1)N(C)C > ea6d7c3b38021111 $$$$ 163799 ROtclserve11150011292D 0 0.00000 0.000001100060 69 70 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 20 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 163799 > CCN(CC)C(=O)[CH](CC1=CC(=C(OC)C=C1)OC)[CH](CC2=CC(=C(OC)C=C2)OC)C(O)=O > 62102bec6bd641d7 $$$$ 163800 ROtclserve11150011292D 0 0.00000 0.000001100062 53 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3776 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.3718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3513 4.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 3.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 5.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 4.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 1.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 1.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 0.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 4.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 5.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 4.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 1.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 6.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 6.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 5.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 4.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 2.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 15 26 2 0 0 0 0 27 28 2 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 163800 > COC1=CC=C(C[CH]2[CH](CC3=CC=C(OC)C(=C3)OC)C(=O)OC2=O)C=C1OC > f45d174f2103480d $$$$ 163801 ROtclserve11150011292D 0 0.00000 0.000001100065 34 35 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 163801 > 19135-17-2 > NC(=N)NC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > 31ff9eb5f4c9877c $$$$ 163802 ROtclserve11150011292D 0 0.00000 0.000001100068 29 30 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 163802 > 31366-38-8 > NC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > 3cba5d7bcda73bfb $$$$ 163803 ROtclserve11150011292D 0 0.00000 0.000001100070 49 51 0 0 0 0 0 0 0 0 1 V2000 6.1205 2.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 1.5996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 0.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 0.4406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1508 0.1316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1508 -0.8684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0970 -1.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0970 0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6806 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4897 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4897 0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 -1.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 -0.3684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6120 -2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -1.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -2.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 3.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 3.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 3.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 2.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 1.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1516 0.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 -0.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1252 -1.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9912 -1.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 -0.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 -0.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9912 0.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1252 0.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -0.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -0.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 -1.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -0.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 2 11 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 163803 > CC1=CC=C(C=C1)S(=O)(=O)O[CH]2[CH](COCC(O)=O)O[CH]3OC(C)(C)O[CH]23 > cd4cb3d62c1fae49 $$$$ 163805 ROtclserve11150011292D 0 0.00000 0.000001100096 69 72 0 0 0 0 0 0 0 0 1 V2000 7.2566 -0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.6290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 -1.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -2.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -2.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2386 -2.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4664 -3.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0539 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 -1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2531 1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 3.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 4.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1671 5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 3.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 4.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 3.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -2.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.7479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3665 -3.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8453 -2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1108 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8597 -3.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5942 -4.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0730 -3.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 -1.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 -1.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 0.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 5.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 5.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 4.6057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 3.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0177 4.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 2.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 1.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 2.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 2.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 15 21 2 0 0 0 0 2 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 25 33 2 0 0 0 0 23 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 2 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 163805 > 72254-56-9 > COC(=O)[CH](CC1=CNC2=C1C=CC=C2)NC(=O)[CH](CC3=CNC4=C3C=CC=C4)NC(=O)OC(C)(C)C > 1a66d8d6fe58a7de $$$$ 163806 ROtclserve11150011292D 0 0.00000 0.000001100121 36 36 0 0 0 0 0 0 0 0 2 V2000 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 163806 > 58200-06-9 > CCOC(=O)NC1=CC(=CC(=C1)[N+]([O-])=O)NC(=O)OCC > 19478e308c448407 $$$$ 163807 ROtclserve11150011292D 0 0.00000 0.000001100128 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4921 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 163807 > 27472-43-1 > CCOC(=O)C(=O)C1=CC=CN1 > 2d821b2e52ecf06b $$$$ 163808 ROtclserve11150011292D 0 0.00000 0.000001100144 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8940 0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6261 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -0.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 163808 > CCOC(=O)[CH](O)C1=CC=CN1 > b2a6f519b82f70d6 $$$$ 163809 ROtclserve11150011292D 0 0.00000 0.000001100169 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 163809 > 20716-41-0 > COC1=CC(=CC(=C1O)[N+]([O-])=O)C(C)=O > 68d7c48522d9f2e1 $$$$ 163810 ROtclserve11150011292D 0 0.00000 0.000001100171 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 163810 > 38489-85-9 > COC1=C(O)C=CC(=C1)C(C)=NO > 5f785b08fdbccd00 $$$$ 163811 ROtclserve11150011292D 0 0.00000 0.000001100173 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 3 15 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 163811 > 66338-51-0 > COC1=C(OS(C)(=O)=O)C=CC(=C1)C(C)=O > 75f68b2c39571828 $$$$ 163812 ROtclserve11150011292D 0 0.00000 0.000001100187 39 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 163812 > 24331-83-7 > CCOC(=O)C(=CC1=CC(=C(O)C=C1)OC)C(=O)OCC > 9b958fdf3d7ae17f $$$$ 163813 ROtclserve11150011292D 0 0.00000 0.000001100190 44 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 163813 > COC1=C(O)C=CC(=C1)C(C)=NN=C(C)C2=CC(=C(O)C=C2)OC > e1803d186663ffdb $$$$ 163814 ROtclserve11150011292D 0 0.00000 0.000001100194 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 163814 > COC1=C(O)C=CC(=C1)C=C2CCCCC2=O > 2b21e99d19e9e9d3 $$$$ 163815 ROtclserve11150011292D 0 0.00000 0.000001100199 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 163815 > 1696-60-2 > COC1=CC(=CC=C1O)C=NN=CC2=CC(=C(O)C=C2)OC > 1984e57d061ab413 $$$$ 163816 ROtclserve11150011292D 0 0.00000 0.000001100202 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 2 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 163816 > 91418-45-0 > COC1=CC(=CC=C1O)C=C(C(C)=O)C(C)=O > 7648fdb607872af0 $$$$ 163817 ROtclserve11150011292D 0 0.00000 0.000001100210 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5691 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.3548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 3.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -2.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -2.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 163817 > COC1=CC(=CC=C1O)[CH]2NC(=S)NC2=S > 75521d196e1f07ec $$$$ 163818 ROtclserve11150011292D 0 0.00000 0.000001100218 25 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 163818 > CNN=CC1=CC(=C(O)C=C1)OC > 5b012eac1f248454 $$$$ 163819 ROtclserve11150011292D 0 0.00000 0.000001100220 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 1 5 1 M END > 163819 > COC1=CC(=CC=C1O)C(=O)C[N+]2=CC=CC=C2 > 681d5726b2a0b1e6 $$$$ 163820 ROtclserve11150011292D 0 0.00000 0.000001100245 54 55 0 0 0 0 0 0 0 0 2 V2000 9.7942 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 22 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 M CHG 4 24 1 26 -1 30 1 32 -1 M END > 163820 > CCCCCOC1=C(OC(=O)C2=CC(=CC(=C2)[N+]([O-])=O)[N+]([O-])=O)C(=CC(=C1)C(C)=O)OC > b3e22159f1ab236d $$$$ 163821 ROtclserve11150011292D 0 0.00000 0.000001100257 40 41 0 0 0 0 0 0 0 0 1 V2000 4.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 163821 > COC1=C(O)C=CC(=C1)C=C2C(=O)C=C(C)CC2(C)C > 501352eada205035 $$$$ 163823 ROtclserve11150011292D 0 0.00000 0.000001100261 33 35 0 0 0 0 0 0 0 0 1 V2000 10.0994 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 1.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 3.1813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6927 1.9201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 2.5414 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 1.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 -2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 -3.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 -2.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 163823 > CN1N=C(NC(=O)C(F)(F)F)C2=C1N=C(C=N2)C3=CC=C(Cl)C=C3 > e6bc1a6d1240d8fe $$$$ 163824 ROtclserve11150011292D 0 0.00000 0.000001100268 24 26 0 0 0 0 0 0 0 0 1 V2000 5.6171 1.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -1.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 0.5763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 0.3513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -1.6034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -1.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0938 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 2.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 -2.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 -3.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6598 -1.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 -1.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 -3.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3922 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 163824 > OC1=C2N=C3CCCN3C2=NC(=N1)C(F)(F)F > f0ad5b376f77a97d $$$$ 163825 ROtclserve11150011292D 0 0.00000 0.000001100271 26 27 0 0 0 0 0 0 0 0 1 V2000 7.5013 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 2.4367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 1.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -2.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -2.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 2.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 163825 > CN1N=C(NC(=O)CCl)C2=C1N=C(C)C=N2 > a3105516f18451c6 $$$$ 163826 ROtclserve11150011292D 0 0.00000 0.000001100276 24 25 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0174 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4805 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5035 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.1121 -1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 12 15 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 163826 > 59588-16-8 > CN1C(=O)N(C)C2=C(C=C[CH-][N+]2=O)C1=O > 468bd34e29b92f19 $$$$ 163827 ROtclserve11150011292D 0 0.00000 0.000001100277 34 34 0 0 0 0 0 0 0 0 2 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 2.8095 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.2465 1.8095 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1125 1.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3804 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3804 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6484 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7378 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4525 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0061 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9841 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6541 -1.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3469 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6484 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9174 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 -0.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 -1.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4291 -2.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 -2.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7692 -3.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5719 -3.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9247 -2.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1115 1.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 2.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M CHG 2 8 -1 9 1 M END > 163827 > CC1=NC2=C(C=C(C=C2)[N+]([O-])=O)N=C(C)C1.OS(O)(=O)=O > bdb1eceb99b22a14 $$$$ 163828 ROtclserve11150011292D 0 0.00000 0.000001100278 48 50 0 0 0 0 0 0 0 0 1 V2000 7.5581 -1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 -0.7857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1579 0.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -0.4858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6304 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6304 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4965 2.4850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 1.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -0.3179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2561 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -1.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 0.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8120 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5487 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5027 -0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 -1.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6739 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9833 -2.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0293 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 3.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 0.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -1.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 -1.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -2.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -3.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -0.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4140 0.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9594 -0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4880 -2.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2654 -2.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8599 -1.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1180 -2.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5725 -2.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 163828 > CCOC(=O)[CH]1CCN(C2=C(C=CC(=C2)Cl)C1=O)S(=O)(=O)C3=CC=C(C)C=C3 > bea9e577c1dbf1d8 $$$$ 163829 ROtclserve11150011292D 0 0.00000 0.000001100290 39 41 0 0 0 0 0 0 0 0 1 V2000 5.3070 -1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -0.8474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 0.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 2.4233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -2.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 -2.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 2.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -1.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -1.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 -1.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1629 0.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -0.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2369 -2.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0143 -2.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 -1.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8668 -3.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3214 -2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 163829 > 38314-49-7 > CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(=O)C3=C2C=C(Cl)C=C3 > 9b380ee059801fcc $$$$ 163830 ROtclserve11150011292D 0 0.00000 0.000001100312 55 57 0 0 0 0 0 0 0 0 1 V2000 3.1182 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -1.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 0.1611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6565 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 2.1409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 2.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8087 1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8087 2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -0.0068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 -1.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -0.3067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0682 0.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7223 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8936 -1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6303 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5842 -1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4130 -0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4590 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -2.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -1.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 0.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 1.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 0.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 1.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 3.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 -1.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -1.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -0.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4828 -2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 -2.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3983 -2.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1757 -1.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7702 -0.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8698 0.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3243 0.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 6 21 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 163830 > CCOC(=O)[C]1(CCN(C2=C(C=CC=C2)C1=O)S(=O)(=O)C3=CC=C(C)C=C3)CC(Cl)=C > 56488633f957391a $$$$ 163831 ROtclserve11150011292D 0 0.00000 0.000001100325 64 66 0 0 0 0 0 0 0 0 1 V2000 4.3397 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 0.7354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2445 -0.0742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7445 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2445 -3.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2445 -1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 0.2676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8925 0.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2225 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5466 -0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 1.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8004 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5371 0.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4911 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7084 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6624 -0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9717 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0177 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 3.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 3.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 3.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 -0.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -1.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -2.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 -0.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -3.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 -4.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 -3.2283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -2.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -3.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 -0.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 -0.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4024 1.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9479 0.7633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4764 -1.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2538 -1.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8483 -0.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1064 -1.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5610 -1.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 3.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 4.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1558 3.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1558 1.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 2.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 9 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 17 30 1 0 0 0 0 9 28 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 1 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > 163831 > CCOC(=O)[CH]1CN(C2=C(C=CC=C2)C(=O)[CH]1C(=CC(=O)OC)C(=O)OC)S(=O)(=O)C3=CC=C(C)C=C3 > c5e0278748faba4b $$$$ 163832 ROtclserve11150011292D 0 0.00000 0.000001100333 47 49 0 0 0 0 0 0 0 0 1 V2000 5.3070 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -1.5974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -0.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -1.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 2.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 2.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 3.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 3.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 2.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 3.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 2.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -1.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -2.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -2.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 -2.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1629 -0.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2369 -3.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0143 -2.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 -2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8668 -3.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3214 -3.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 163832 > 50998-75-9 > COC1=CC2=C(C=C1OC)C(=O)CCCN2S(=O)(=O)C3=CC=C(C)C=C3 > 38220b2ad082e8fc $$$$ 163833 ROtclserve11150011292D 0 0.00000 0.000001100354 39 41 0 0 0 0 0 0 0 0 1 V2000 4.8556 -1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.8474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 0.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 2.4233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -2.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 -2.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 -2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0174 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9714 -2.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 2.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 0.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 1.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -0.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -1.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -1.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -3.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7855 -2.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5629 -2.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1573 -1.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -0.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7115 0.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 14 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 163833 > 29247-82-3 > CC1=CC=C(C=C1)S(=O)(=O)N2CC(=O)CCC3=C2C=C(Cl)C=C3 > be472490ee96f0ce $$$$ 163834 ROtclserve11150011292D 0 0.00000 0.000001100367 20 21 0 0 0 0 0 0 0 0 1 V2000 2.5370 0.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.8095 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 -0.1905 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1451 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -2.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 1.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 1.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -1.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.3399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 13 14 2 0 0 0 0 12 16 2 0 0 0 0 14 15 1 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 163834 > 38314-35-1 > BrC1=CC2=C(NC(=O)C=C(Br)C2=O)C(=C1)Br > d703f5096d0c9bcf $$$$ 163835 ROtclserve11150011292D 0 0.00000 0.000001100369 19 20 0 0 0 0 0 0 0 0 1 V2000 6.1439 -0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 2.3095 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 2.3095 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -2.3095 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 0.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 13 14 2 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 163835 > 38314-36-2 > ClC1=NC2=C(C=C(Br)C=C2Br)C(=O)C(=C1)Br > d8001d4fd627d443 $$$$ 163836 ROtclserve11150011292D 0 0.00000 0.000001100372 23 24 0 0 0 0 0 0 0 0 1 V2000 5.6069 -1.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -0.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 2.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 0.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -2.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -2.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 -2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 163836 > 1127-74-8 > O=C1CCCNC2=C1C=CC=C2 > c5c17c0e7af7bba1 $$$$ 163837 ROtclserve11150011292D 0 0.00000 0.000001100375 33 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -0.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7543 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1063 -1.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 -2.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -2.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -1.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -2.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 -1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 163837 > 38113-84-7 > O=C1CCCN(C2=CC=CC=C2)C3=C1C=CC=C3 > bd1f8160790d53ca $$$$ 163838 ROtclserve11150011292D 0 0.00000 0.000001100377 47 49 0 0 0 0 0 0 0 0 1 V2000 6.9977 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -1.5974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5975 -0.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -1.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 2.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -1.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6736 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -1.2812 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2516 -1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9422 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1595 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1135 -2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 1.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3800 2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 3.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 3.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 1.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -2.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 -2.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 1.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 0.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -0.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -0.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -0.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3990 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9275 -3.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7049 -2.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2994 -2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5575 -3.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 -3.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 14 17 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 163838 > 34129-36-7 > CCOC1=C(Br)C=CN(C2=C1C=C(OC)C=C2)S(=O)(=O)C3=CC=C(C)C=C3 > 1fb453508ef3be77 $$$$ 163839 ROtclserve11150011292D 0 0.00000 0.000001100382 30 31 0 0 0 0 0 0 0 0 1 V2000 7.0979 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -0.9612 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 -0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 1.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.3776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8828 -2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6451 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -1.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 -0.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 0.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -1.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -2.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 163839 > 34129-63-0 > C[CH]1C=C(Br)C(=O)C2=C(C=CC=C2)N1S(C)(=O)=O > e2b1ac70c5f12633 $$$$ 163840 ROtclserve11150011292D 0 0.00000 0.000001100398 41 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -0.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 -4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 3.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 0.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 0.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -0.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 -3.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -4.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -4.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -4.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 4.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 3.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 2 6 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 163840 > 25894-76-2 > COC1=CC2=C(C=C1)C(=O)C=CN(C2)S(=O)(=O)C3=CC=C(C)C=C3 > 1ce89d794f410b9c $$$$ 163841 ROtclserve11150011292D 0 0.00000 0.000001100419 45 47 0 0 0 0 0 0 0 0 1 V2000 2.9540 2.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 1.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6012 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 3.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1993 4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1993 3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -0.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 -4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 2.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 4.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 3.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1993 5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 0.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 0.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -0.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 1.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6267 -3.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1733 -4.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -4.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -4.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 12 15 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 163841 > 41790-03-8 > COC1=CC2=C(C=C1)[CH](O)CCN(C2)S(=O)(=O)C3=CC=C(C)C=C3 > 96b19a221bbb5449 $$$$ 163842 ROtclserve11150011292D 0 0.00000 0.000001100441 43 45 0 0 0 0 0 0 0 0 1 V2000 5.6069 0.4025 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 0.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9829 -0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -0.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 -4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 3.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -0.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 1.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 -3.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -4.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -4.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -4.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 3.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 4.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 6 1 1 0 0 0 0 7 10 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 163842 > COC1=CC2=C(C=C1)C(=O)CCN([CH]2Br)S(=O)(=O)C3=CC=C(C)C=C3 > 0c4437ec8189c178 $$$$ 163843 ROtclserve11150011292D 0 0.00000 0.000001100463 50 52 0 0 0 0 0 0 0 0 1 V2000 7.2976 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 1.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 0.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 0.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 2.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -0.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 -4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 3.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1117 0.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8891 0.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 1.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 1.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -0.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 1.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 -3.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -4.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -4.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -4.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 3.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 4.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 4.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 8 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 9 12 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 163843 > 25894-74-0 > CCO[CH]1N(CCC(=O)C2=C1C=C(OC)C=C2)S(=O)(=O)C3=CC=C(C)C=C3 > 3986d26911c5ef7f $$$$ 163844 ROtclserve11150011292D 0 0.00000 0.000001100477 33 34 0 0 0 0 0 0 0 0 1 V2000 5.7000 0.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 2.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163844 > 56014-49-4 > OC(=O)[CH]1CCCN1CCC2=CC=CC=C2 > 68abb0882182955e $$$$ 163845 ROtclserve11150011292D 0 0.00000 0.000001100502 41 42 0 0 0 0 0 0 0 0 1 V2000 5.6065 -2.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -1.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2788 -2.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 -3.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 -1.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -2.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8452 -2.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 -1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1937 -0.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6113 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7997 0.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -3.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 163845 > 56014-48-3 > COC1=C(OC)C=C(CCN2CCC[CH]2C(O)=O)C=C1 > 2df5ddc10e97f0d0 $$$$ 163846 ROtclserve11150011292D 0 0.00000 0.000001100507 25 26 0 0 0 0 0 0 0 0 1 V2000 5.1555 -1.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -0.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0619 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 -1.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6739 -0.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 0.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -1.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -2.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -1.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 163846 > 19301-11-2 > O[CH]1CNCCC2=C1C=CC=C2 > 9ff83408c1feabb6 $$$$ 163847 ROtclserve11150011292D 0 0.00000 0.000001100513 52 55 0 0 0 0 0 0 0 0 1 V2000 3.1340 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 3.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7005 0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 -0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0099 0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2732 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8386 1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 1.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 2.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 4.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 2.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 -0.2935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1198 0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1573 0.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2813 0.9339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4079 -1.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -0.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2494 1.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7039 1.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 163847 > 56014-57-4 > COC1=CC=C(C=C1)C2=CN(CCC3=CC=CC=C23)S(=O)(=O)C4=CC=C(C)C=C4 > 04aa4424dec1971b $$$$ 163848 ROtclserve11150011292D 0 0.00000 0.000001100532 59 62 0 0 0 0 0 0 0 0 1 V2000 7.3192 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2732 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0099 0.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 0.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 3.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 -1.5515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 -1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6617 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6157 -3.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3524 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3063 -2.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5236 -3.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1351 -1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1811 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 4.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 2.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 -0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 1.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 2.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -1.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 -3.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7504 -3.7326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9184 -3.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6583 -4.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1288 -3.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5918 -1.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0464 -0.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 5 12 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 27 34 1 0 0 0 0 13 16 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 163848 > 56014-56-3 > COC1=CC=C(NC(=O)ON=C2CN(CCC3=C2C=CC=C3)S(=O)(=O)C4=CC=C(C)C=C4)C=C1 > ba244f076958481a $$$$ 163849 ROtclserve11150011292D 0 0.00000 0.000001100554 42 44 0 0 0 0 0 0 0 0 1 V2000 6.6768 -1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 -1.0050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 -0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 1.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -0.0282 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7855 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1826 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1768 -2.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7666 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7608 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3620 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3678 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 1.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 2.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 1.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 0.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -1.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -2.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -2.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -2.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -2.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8169 -2.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4276 -2.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6945 -2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3773 -1.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8271 -0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 0.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 13 18 1 0 0 0 0 13 17 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 163849 > 36036-87-0 > CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(Br)(Br)C(=O)C3=C2C=CC=C3 > 76c5343017703bc8 $$$$ 163850 ROtclserve11150011292D 0 0.00000 0.000001100564 26 27 0 0 0 0 0 0 0 0 1 V2000 2.7944 2.4899 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -0.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -1.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 0.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 -2.0154 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -2.4899 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 2.4899 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -2.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -1.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 0.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -0.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 0.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 3.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 2 0 0 0 0 1 6 1 0 0 0 0 15 17 1 0 0 0 0 7 13 1 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 163850 > BrC1=CC2=C(NCCCC(Br)(Br)C2=O)C(=C1)Br > 422dd8e3ea13a89f $$$$ 163851 ROtclserve11150011292D 0 0.00000 0.000001100566 51 53 0 0 0 0 0 0 0 0 1 V2000 8.9263 -1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0332 -1.0050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 -0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5900 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5900 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 1.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -1.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.5405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 0.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5070 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0275 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4320 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 -2.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0160 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0103 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6115 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6172 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 1.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 2.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 1.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1269 0.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -0.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -0.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 0.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -2.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -2.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -1.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 -2.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 -2.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -2.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 -2.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0664 -2.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6771 -2.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9440 -2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6268 -1.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0766 -0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9771 0.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3664 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 163851 > 36064-31-0 > CCOC(=O)[CH]1CCCN(C2=C(C=CC=C2)C1=O)S(=O)(=O)C3=CC=C(C)C=C3 > 5ae88bf8da34e7d8 $$$$ 163852 ROtclserve11150011292D 0 0.00000 0.000001100567 29 30 0 0 0 0 0 0 0 0 1 V2000 4.6029 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.5346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3962 -0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -2.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -3.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 -2.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 163852 > 34129-60-7 > C[CH]1CC(=O)C2=C(C=CC=C2)N1S(C)(=O)=O > 44ba99caeac5a478 $$$$ 163853 ROtclserve11150011292D 0 0.00000 0.000001100573 24 25 0 0 0 0 0 0 0 0 1 V2000 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 163853 > 3835-21-0 > COC1=CC2=C(NCCC2=O)C=C1 > fedb7700e85cd9cb $$$$ 163854 ROtclserve11150011292D 0 0.00000 0.000001100575 46 48 0 0 0 0 0 0 0 0 1 V2000 7.3464 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.7897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 -0.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 4.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 3.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 3.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -3.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 -4.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1835 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 0.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8151 4.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 5.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 4.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 3.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -1.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 -3.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -4.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 -5.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9202 -4.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7169 -3.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 -1.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 163854 > 34129-34-5 > CCOC1=CCN(C2=C1C=C(OC)C=C2)S(=O)(=O)C3=CC=C(C)C=C3 > f38a065e61790652 $$$$ 163855 ROtclserve11150011292D 0 0.00000 0.000001100578 38 40 0 0 0 0 0 0 0 0 1 V2000 8.1066 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -0.5648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6144 -1.0926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7123 -0.5717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8444 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.9798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 0.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 1.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 -1.5991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.4767 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.4207 -0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6411 0.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 0.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 -1.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 -1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 -1.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -0.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -1.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -1.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 2.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 3.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 5 19 1 0 0 0 0 4 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 163855 > 34129-62-9 > CCO[C]12[CH]([CH](C)N(C3=C1C=CC=C3)S(C)(=O)=O)C2(Br)Br > c9f4f0c50644404d $$$$ 163856 ROtclserve11150011292D 0 0.00000 0.000001100593 49 52 0 0 0 0 0 0 0 0 1 V2000 10.6872 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9552 -0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0930 -1.0648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1950 -1.5926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2929 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 0.4798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 -0.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 -0.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -0.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 2.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 1.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9430 1.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9430 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 1.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1013 -2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1013 -2.0991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6080 -2.9767 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.0013 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2217 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3730 -0.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4302 -1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2272 -1.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -0.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -1.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 0.7061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 3.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 1.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 3.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 2.2935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4290 2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4799 0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 2.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 1.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 5 26 1 0 0 0 0 4 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 163856 > 34129-35-6 > CCO[C]12[CH](CN(C3=C1C=C(OC)C=C3)S(=O)(=O)C4=CC=C(C)C=C4)C2(Br)Br > 8a95cb8ca5e071d6 $$$$ 163857 ROtclserve11150011292D 0 0.00000 0.000001100605 50 50 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 163857 > 36036-82-5 > CCOC(=O)CCCN(C1=C(CC(=O)OCC)C=CC=C1)S(C)(=O)=O > 45dcb869124eb5ec $$$$ 163858 ROtclserve11150011292D 0 0.00000 0.000001100630 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 163858 > 34129-52-7 > C[CH](CC(O)=O)NC1=CC(=C(Cl)C=C1)Cl > 3d546cba9843a618 $$$$ 163859 ROtclserve11150011292D 0 0.00000 0.000001100655 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163859 > 41789-96-2 > COC1=CC=CC(=C1)CN(C)CCC(O)=O > 0d1f73dcf92895fd $$$$ 163860 ROtclserve11150011292D 0 0.00000 0.000001100672 37 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 163860 > 57662-89-2 > COC1=CC(=CC=C1)N(CCCC(O)=O)CC(Cl)=C > f7fbcdc35912b83b $$$$ 163861 ROtclserve11150011292D 0 0.00000 0.000001100697 47 48 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 163861 > COC1=CC(=CC=C1)CN(CCC(O)=O)CC2=CC(=CC=C2)OC > 2030299276a91a96 $$$$ 163862 ROtclserve11150011292D 0 0.00000 0.000001100722 33 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163862 > OC(=O)CCCN(CC(Cl)=C)C1=CC=CC=C1 > 72ae78d61010ea95 $$$$ 163863 ROtclserve11150011292D 0 0.00000 0.000001100739 39 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 163863 > 19812-58-9 > OC(=O)CCN(CC1=CC=CC=C1)CC2=CC=CC=C2 > a50f8bedfa370f58 $$$$ 163864 ROtclserve11150011292D 0 0.00000 0.000001100764 32 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 163864 > 38113-75-6 > COC(=O)C1=C(NCCCC(O)=O)C=CC=C1 > 92b19873810e792e $$$$ 163865 ROtclserve11150011292D 0 0.00000 0.000001100768 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 163865 > OC(=O)[CH]1CCCN(C1)CC2=C(C=CC=C2)C(O)=O > 66c1af37987579dc $$$$ 163866 ROtclserve11150011292D 0 0.00000 0.000001100793 59 58 0 0 0 0 0 0 0 0 1 V2000 7.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 1.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 4.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 2.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -3.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -2.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -3.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -4.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -4.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5010 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 M END > 163866 > 58384-41-1 > CCOC(=O)C(C)(C)CN(CC(C)(C)C(=O)OCC)C(C)(C)CO > b4fd8e03e75ea6f4 $$$$ 163867 ROtclserve11150011292D 0 0.00000 0.000001100794 52 51 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 13 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 163867 > 37489-10-4 > CCOC(=O)[CH](C)CN(C[CH](C)C(=O)OCC)C(C)(C)C > da9dff15a043f9a6 $$$$ 163868 ROtclserve11150011292D 0 0.00000 0.000001100803 39 39 0 0 0 0 0 0 0 0 1 V2000 4.7193 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.3053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4794 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -1.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 1.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 1.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2670 0.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 0.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 -0.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9810 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 2.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9778 2.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 2.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 2.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -1.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -1.2128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 -1.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5183 -0.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 163868 > 40910-25-6 > CCOC(=O)C(C)(C)CN1COCC1(C)C > e037c2ffbacaffdd $$$$ 163869 ROtclserve11150011292D 0 0.00000 0.000001100807 37 38 0 0 0 0 0 0 0 0 1 V2000 6.9352 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 0.1823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 -0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 -0.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -1.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4368 1.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 2.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 -0.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 -1.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 0.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 1.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -0.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -1.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -1.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -1.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 0.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 1.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2612 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 2.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 1.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 163869 > 58384-43-3 > CC1(C)COCN1CN2COCC2(C)C > df7bd29c9ef3e224 $$$$ 163870 ROtclserve11150011292D 0 0.00000 0.000001100812 34 34 0 0 0 0 0 0 0 0 1 V2000 8.4794 1.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -1.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 1.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9810 0.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 1.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9778 1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 -1.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -1.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2670 -0.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 0.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 0.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 0.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -1.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -1.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 0.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 0.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 1.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 0.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 163870 > 58384-42-2 > CCCCOCN1COCC1(C)C > 5718f5f2fe9ae2d1 $$$$ 163871 ROtclserve11150011292D 0 0.00000 0.000001100836 56 56 0 0 0 0 0 0 0 0 1 V2000 8.0981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4081 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 0.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 -1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5947 -1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7522 0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 2 0 0 0 0 2 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > 163871 > 53927-62-1 > CCOC(=O)C(C)(C)CN(CC(C)(C)C(=O)OCC)C1=CC=CC=C1 > 704ebb44c62aa0db $$$$ 163872 ROtclserve11150011292D 0 0.00000 0.000001100841 46 46 0 0 0 0 0 0 0 0 1 V2000 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > 163872 > CCCCOCN(COCCCC)C1=CC=CC=C1 > d0e6d7d437355a8f $$$$ 163873 ROtclserve11150011292D 0 0.00000 0.000001100848 16 16 0 0 0 0 0 0 0 0 1 V2000 2.7071 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 1.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -0.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 -0.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 163873 > 5905-55-5 > CC(=O)OC1CSC1 > 0c0f6328ef18c053 $$$$ 163874 ROtclserve11150011292D 0 0.00000 0.000001100851 22 22 0 0 0 0 0 0 0 0 1 V2000 4.4392 0.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.0304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 2.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 -0.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 0.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5592 1.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 2.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 1.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 4 12 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 163874 > CC(=O)O[CH]1CS[CH]1OC(C)=O > cec2a2102fc6bf2a $$$$ 163875 ROtclserve11150011292D 0 0.00000 0.000001100876 31 32 0 0 0 0 0 0 0 0 1 V2000 3.0000 0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 4.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 2.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 3.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 3.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 2.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 163875 > 1708-23-2 > CC1=CC=C(C=C1)S(=O)(=O)NN=C2CCSC2 > 9cea21cf4672caac $$$$ 163876 ROtclserve11150011292D 0 0.00000 0.000001100895 38 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 -0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 0.6939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0331 2.6425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7697 1.6599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1667 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6016 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3428 -0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6380 -1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4365 -0.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9814 1.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1499 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0644 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 0.8331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1930 0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8137 1.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1308 -0.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9341 -0.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 163876 > 40697-93-6 > CC1=CC=C(C=C1)S(=O)(=O)NN=C2C[CH]3CC[CH](C2)S3 > 8eb0677a414a2eb2 $$$$ 163877 ROtclserve11150011292D 0 0.00000 0.000001100904 26 28 0 0 0 0 0 0 0 0 1 V2000 5.5640 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 -0.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 0.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 2.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 0.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 2.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -2.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 -1.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 -1.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 10 14 1 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 163877 > C1CC2(CCS1)OC3=C(O2)C=CC=C3 > 991878e64ad2ce5c $$$$ 163878 ROtclserve11150011292D 0 0.00000 0.000001100906 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 5 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 163878 > 40697-32-3 > CC(=O)OC1CCSCC1 > 0258d3e79da75b93 $$$$ 163879 ROtclserve11150011292D 0 0.00000 0.000001100915 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -0.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 2.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 3.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 2.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 2.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 1.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 163879 > 49629-13-2 > CC1(C)CC(=O)NN1C(=O)C2=CC=CC=C2 > d40e7f6a92ba0467 $$$$ 163880 ROtclserve11150011292D 0 0.00000 0.000001100917 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4921 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 0.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 163880 > CCOC(=O)N1NC(=O)CC1(C)C > 2637ce9bd98b566f $$$$ 163881 ROtclserve11150011292D 0 0.00000 0.000001100934 43 45 0 0 0 0 0 0 0 0 1 V2000 6.3092 0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -1.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5477 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -0.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 -1.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -2.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0924 -2.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 -1.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9595 -0.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 2.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 3.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 2.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 2.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 1.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 163881 > 56679-00-6 > CC1(C)CC(=O)N(CC2=CC=CC=C2)N1C(=O)C3=CC=CC=C3 > eccbe92ea81f2fce $$$$ 163882 ROtclserve11150011292D 0 0.00000 0.000001100937 39 40 0 0 0 0 0 0 0 0 1 V2000 2.7661 3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 2.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 1.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 0.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 4.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 4.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 3.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 2.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 -0.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 0.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 1.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 1.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 1.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 1.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 163882 > CCOC(=O)N1N(C(=O)CC1(C)C)C(=O)C2=CC=CC=C2 > 317e6c6e94992f9f $$$$ 163883 ROtclserve11150011292D 0 0.00000 0.000001100947 42 43 0 0 0 0 0 0 0 0 1 V2000 4.8333 0.9113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -1.0449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 2.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 0.7034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -0.2747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7822 3.1408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 2.6055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 1.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 -0.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 -2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 0.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -1.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 2.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9717 0.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2859 1.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 1.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 2.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 1.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5772 -0.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -1.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -2.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -3.7608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -2.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -1.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 2 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 163883 > 42449-41-2 > COC(=O)C(Cl)(Cl)[C]1(OCC(C)(C)N1C(=O)C(Cl)Cl)C2=CC=CC=C2 > d78343f99697e77a $$$$ 163884 ROtclserve11150011292D 0 0.00000 0.000001100949 36 38 0 0 0 0 0 0 0 0 1 V2000 3.2321 1.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.6858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -2.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 -2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 -2.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 -1.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -1.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 -2.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -0.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 0.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 163884 > 42449-39-8 > CC1(C)CO[C]2(N1C(OC(=O)C2(Cl)Cl)=C(Cl)Cl)C3=CC=CC=C3 > b38463720223f7ef $$$$ 163885 ROtclserve11150011292D 0 0.00000 0.000001100954 29 29 0 0 0 0 0 0 0 0 2 V2000 3.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 163885 > 18226-20-5 > CC(C)(CO)NC1=CC=C(C=C1)[N+]([O-])=O > a3fa79c0c7a35415 $$$$ 163886 ROtclserve11150011292D 0 0.00000 0.000001100957 27 27 0 0 0 0 0 0 0 0 1 V2000 3.2321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 163886 > 24070-31-3 > CC(C)(CO)NC1=CC=CC=C1 > 686cca88da49212b $$$$ 163887 ROtclserve11150011292D 0 0.00000 0.000001100960 21 20 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 163887 > 15943-43-8 > CC(C)(C)NC(=O)C(Cl)Cl > 69546295e6ccc028 $$$$ 163888 ROtclserve11150011292D 0 0.00000 0.000001100973 25 25 0 0 0 0 0 0 0 0 1 V2000 2.4912 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.0919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2601 0.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 0.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 163888 > CCO[CH]1NC(C)(C)CO1 > 7a33ca04ccafa21f $$$$ 163889 ROtclserve11150011292D 0 0.00000 0.000001100998 47 48 0 0 0 0 0 0 0 0 2 V2000 5.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 2 11 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 2 17 1 23 -1 M END > 163889 > CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)NC(=O)C2=CC=C(C=C2)[N+]([O-])=O > 02bff0e8c27efdde $$$$ 163890 ROtclserve11150011292D 0 0.00000 0.000001101019 32 32 0 0 0 0 0 0 0 0 1 V2000 6.6962 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 163890 > 69177-72-6 > CC(C)(N)COC(=O)C1=C(C=CC=C1)C(O)=O > 63998834458634cd $$$$ 163891 ROtclserve11150011292D 0 0.00000 0.000001101038 27 27 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -0.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -1.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 163891 > CN1C(=O)C(C)(C)C(=O)C1(C)C > 37565dbde384d34c $$$$ 163892 ROtclserve11150011292D 0 0.00000 0.000001101039 70 70 0 0 0 0 0 0 0 0 1 V2000 11.5263 8.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 7.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5263 7.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -8.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -8.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 M END > 163892 > CCCCCCCCCCCCCCCCCCOC1=CC=CC(=C1)C(F)(F)F > 8616eb673a274e90 $$$$ 163893 ROtclserve11150011292D 0 0.00000 0.000001101046 33 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 163893 > 73691-01-7 > CCOC(=O)C(CCCO)C(=O)OCC > 5d4b52c245ce0f27 $$$$ 163894 ROtclserve11150011292D 0 0.00000 0.000001101057 14 14 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 163894 > 350-30-1 > [O-][N+](=O)C1=CC(=C(F)C=C1)Cl > 9091854b8435c5a8 $$$$ 163895 ROtclserve11150011292D 0 0.00000 0.000001101058 19 18 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 163895 > 3577-82-0 > COCCC=CCCl > 09d8de7c9f2f20bb $$$$ 163896 ROtclserve11150011292D 0 0.00000 0.000001101083 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -0.8019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 163896 > 145-74-4 > OS(=O)(=O)C1=C2C(=CC=CC2=CC=C1)Cl > 7845deac5e7201fe $$$$ 163897 ROtclserve11150011292D 0 0.00000 0.00000120531 7492-18-4 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 163897 > 7492-18-4 > OC(C1=CC=CC=C1)P(O)=O > a2233a7560195278 $$$$ 163898 ROtclserve11150011292D 0 0.00000 0.00000120532 6098-53-9 35 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 15 17 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M CHG 2 1 -1 18 1 M END > 163898 > 6098-53-9 > CCN(CC)C1=CC(=C(C=C1)[N+]#N)C.F[B-](F)(F)F > b7550faf69d6e55d $$$$ 163899 ROtclserve11150011292D 0 0.00000 0.00000120533 999-99-9 35 34 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 15 17 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M CHG 1 18 1 M END > 163899 > 999-99-9 > CCN(CC)C1=CC(=C(C=C1)[N+]#N)C.Cl[Zn](Cl)(Cl)Cl > b471bfb8ef453fb0 $$$$ 163900 ROtclserve11150011292D 0 0.00000 0.000001101087 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 163900 > 102-05-6 > CN(CC1=CC=CC=C1)CC2=CC=CC=C2 > 39d63cbf43405527 $$$$ 163901 ROtclserve11150011292D 0 0.00000 0.000001101103 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 163901 > 13014-24-9 > ClC1=C(Cl)C=C(C=C1)C(Cl)(Cl)Cl > 929af38a44ba1fc6 $$$$ 163902 ROtclserve11150011292D 0 0.00000 0.000001101105 41 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > 163902 > 6065-63-0 > CCCC(CCC)(C(=O)OCC)C(=O)OCC > f4346428e200249a $$$$ 163903 ROtclserve11150011292D 0 0.00000 0.000001101113 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 163903 > 26305-13-5 > CC1=C(C)C(=NC(=N1)O)O > 705aafcf93127a84 $$$$ 163904 ROtclserve11150011292D 0 0.00000 0.000001101115 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 163904 > 98-94-2 > CN(C)C1CCCCC1 > 7d287d10e0765003 $$$$ 163905 ROtclserve11150011292D 0 0.00000 0.000001101117 55 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 M END > 163905 > 71172-52-6 > CCCCCCC(=O)CCC[CH](C)CCCC(C)C > da165ba80c00cad2 $$$$ 163906 ROtclserve11150011292D 0 0.00000 0.000001101132 25 26 0 0 0 0 0 0 0 0 1 V2000 7.6279 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 -1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 163906 > 6761-86-0 > CC1=CC2=C(C=C1C)N=C(CO)N2 > 091fd205901c1412 $$$$ 163907 ROtclserve11150011292D 0 0.00000 0.000001101135 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 163907 > 1783-25-1 > CN(C)C=NC1=CC=CC=C1 > 28024917e87f0a55 $$$$ 163908 ROtclserve11150011292D 0 0.00000 0.000001101137 21 21 0 0 0 0 0 0 0 0 2 V2000 3.3968 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.3649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 0.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 1.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 0.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 1.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 0.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M CHG 1 2 1 M END > 163908 > 872-44-6 > C[N+]1(C)CCCC1 > d8e3b8c7253527cf $$$$ 163909 ROtclserve11150011292D 0 0.00000 0.000001101138 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 163909 > 2741-12-0 > CN(C)C(=S)NC1=C(C)C=CC=C1 > 50cc55b448647089 $$$$ 163910 ROtclserve11150011292D 0 0.00000 0.000001101140 43 45 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 7 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 5 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 29 43 1 0 0 0 0 M CHG 8 1 -1 2 1 13 1 16 -1 17 1 21 -1 30 1 32 -1 M END > 163910 > 6731-01-7 > [O-][N+](=O)C1=CC(=C(NC2=CC=C(OC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O)C=C2)C=C1)[N+]([O-])=O > 53af8a181688ecd1 $$$$ 163911 ROtclserve11150011292D 0 0.00000 0.000001101145 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 163911 > OS(=O)(=O)C1=CC=C(NC2=CC=CC=C2)C=C1 > 82bbfb3d3a36eb6c $$$$ 163912 ROtclserve11150011292D 0 0.00000 0.000001101151 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 163912 > 28672-54-0 > CCOCCC1=CC=CC=N1 > ce960c3e0cbaa175 $$$$ 163913 ROtclserve11150011292D 0 0.00000 0.000001101176 23 22 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 163913 > 5982-97-8 > CCC(=CC)C(=O)NC(N)=O > 70e48beb70638186 $$$$ 163914 ROtclserve11150011292D 0 0.00000 0.000001101181 36 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 163914 > 71172-51-5 > CCOC(=O)CCN1C[CH](C)O[CH](C)C1 > 33930d7cef83b239 $$$$ 163915 ROtclserve11150011292D 0 0.00000 0.000001101201 24 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 163915 > 63718-58-1 > CCCC(CC)=CC(O)=O > fd8e77338613f6c5 $$$$ 163916 ROtclserve11150011292D 0 0.00000 0.000001101226 60 59 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 163916 > CCCC[CH](CC)COC(=O)C=CC(=O)OC[CH](CC)CCCC > 0236130ff8d3e41e $$$$ 163917 ROtclserve11150011292D 0 0.00000 0.000001101236 26 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 163917 > 13973-23-4 > CCOC(=O)N[CH](CC)CO > c42cb8042494537e $$$$ 163918 ROtclserve11150011292D 0 0.00000 0.000001101259 27 27 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 163918 > 5253-02-1 > CCC(=CC1=CC(=CC=C1)[N+]([O-])=O)C(O)=O > ce9bb8813a7c0763 $$$$ 163919 ROtclserve11150011292D 0 0.00000 0.000001101270 37 37 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 163919 > 26831-90-3 > C[CH](O)CN(CCO)S(=O)(=O)C1=CC=C(C)C=C1 > 5c27153277bd02a7 $$$$ 163920 ROtclserve11150011292D 0 0.00000 0.000001101283 22 24 0 0 0 0 0 0 0 0 1 V2000 5.2740 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 2.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 -0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -2.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 163920 > 74381-61-6 > OC1=CC2=C3N=CNC3=CC=C2C=C1 > 66beb9f6cf54f974 $$$$ 163921 ROtclserve11150011292D 0 0.00000 0.000001101284 36 35 0 0 0 0 0 0 0 0 1 V2000 6.8301 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -2.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 0.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 0.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 163921 > 64-55-1 > CC[CH](C)C(C)(COC(N)=O)COC(N)=O > 1c349cdc31fd8549 $$$$ 163922 ROtclserve11150011292D 0 0.00000 0.000001101287 37 41 0 0 0 0 0 0 0 0 1 V2000 2.9435 -3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -0.7242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -3.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -4.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -3.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -2.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 3.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 4.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 3.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 2.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 -0.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 0.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 2.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 163922 > 4559-60-8 > CC1=CC2=NC3=C(N=C2C=C1)C4=C(C=CC=C4)C5=C3C=CC=C5 > e71cbf3628a4a546 $$$$ 163923 ROtclserve11150011292D 0 0.00000 0.000001101288 35 35 0 0 0 0 0 0 0 0 1 V2000 5.1906 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.5617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1906 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -1.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 0.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -1.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 0.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8106 -1.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -0.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > 163923 > 4151-05-7 > COC(=O)[CH](C)CN1CCCCCC1 > 5757e0fa470d7aa0 $$$$ 163924 ROtclserve11150011292D 0 0.00000 0.000001101313 26 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 9 14 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 163924 > 3031-98-9 > COC(=O)C(=O)[CH](O)[CH](O)[CH](O)CO > bf69392213115275 $$$$ 163925 ROtclserve11150011292D 0 0.00000 0.000001101321 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 163925 > 73839-93-7 > C[CH](N)CCC1=CC=CC=C1 > c1a3bd4ab100720f $$$$ 163926 ROtclserve11150011292D 0 0.00000 0.000001101335 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 163926 > 25027-52-5 > COC(=O)[CH](C)CN1CCCCC1 > c1656429aa316ff5 $$$$ 163927 ROtclserve11150011292D 0 0.00000 0.000001101360 28 29 0 0 0 0 0 0 0 0 1 V2000 6.2781 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6888 2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 163927 > 1859-93-4 > CCCC1=C(C)NC2=C1C=CC=C2 > 0e4602cdf8a045b0 $$$$ 163928 ROtclserve11150011292D 0 0.00000 0.000001101375 21 21 0 0 0 0 0 0 0 0 1 V2000 4.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 163928 > 24447-99-2 > CNC1=CC=C(C=C1)S(O)(=O)=O > db41d2d9463725d4 $$$$ 163929 ROtclserve11150011292D 0 0.00000 0.000001101383 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4976 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 -2.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -1.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3964 -1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 8 11 1 0 0 0 0 12 17 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 163929 > 20349-39-7 > OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O > 87c8dd45cd495b49 $$$$ 163930 ROtclserve11150011292D 0 0.00000 0.000001101398 31 34 0 0 0 0 0 0 0 0 1 V2000 3.9570 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 1.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3568 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 -1.6163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 1.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3568 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -1.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3496 2.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7986 1.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -1.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 1.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -1.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 1.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 2.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3496 -1.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7986 -0.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 2 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 163930 > 55712-60-2 > S1C=C(C2=CC3=CC=CC=C3C=C2)C4=C1C=CC=C4 > 7b0746d032a23bd8 $$$$ 163931 ROtclserve11150011292D 0 0.00000 0.00000120565 38632-50-7 24 24 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 17 24 1 0 0 0 0 M CHG 4 1 1 2 -1 14 1 16 -1 M END > 163931 > 38632-50-7 > O[N+]([O-])=O.[O-][N+](=O)C1=C2C=CC=NC2=CC=C1 > 567db23d0846de7e $$$$ 163932 ROtclserve11150011292D 0 0.00000 0.000001101401 27 28 0 0 0 0 0 0 0 0 1 V2000 5.5201 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -0.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 0.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 2.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 2.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 163932 > 885-11-0 > CN1N(C2=CC=CC=C2)C(=O)C(=C1C)N=O > 80cbf66ab40900a7 $$$$ 163933 ROtclserve11150011292D 0 0.00000 0.000001101403 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4921 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 163933 > 6739-79-3 > NC(=O)CCCN1CCCC1=O > 525908ee7de89e3e $$$$ 163934 ROtclserve11150011292D 0 0.00000 0.000001101428 42 43 0 0 0 0 0 0 0 0 1 V2000 2.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 163934 > 68856-21-3 > C[CH]1C[CH]2[CH](CC1=O)C(C)(C)CCC2(C)C > eb5326c7cda08473 $$$$ 163935 ROtclserve11150011292D 0 0.00000 0.000001101438 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 163935 > 37902-58-2 > OC(=O)C=CC(=O)NC1=CC=CC=C1 > 40e0ebd5930730ab $$$$ 163936 ROtclserve11150011292D 0 0.00000 0.00000120570 4297-95-4 16 16 0 0 0 0 0 0 0 0 1 V2000 3.0000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 163936 > 4297-95-4 > OP(=O)C1=CC=CC=C1 > f8b452d7ff64c5a0 $$$$ 163937 ROtclserve11150011292D 0 0.00000 0.000001101439 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 163937 > 13445-43-7 > OC(=O)CC1=CC=CN=C1 > c782fa953e886098 $$$$ 163938 ROtclserve11150011292D 0 0.00000 0.000001101450 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 163938 > C(NC1=NC=NN1)C2=CC=CN=C2 > 9a314ea0abf1fcb3 $$$$ 163939 ROtclserve11150011292D 0 0.00000 0.000001101475 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 5.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 5.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 4.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 3.9920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 6.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 4.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 21 2 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 163939 > 116-43-8 > OC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2 > 3fcf680142a8e790 $$$$ 163940 ROtclserve11150011292D 0 0.00000 0.000001101500 40 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2558 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7115 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7115 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2558 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5658 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7927 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9458 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5189 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9458 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7927 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5658 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 13 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 163940 > 14468-52-1 > CC1=CC2=C(C=C1C)N=C(N2)C3=NC4=C(N3)C=C(C)C(=C4)C > 2021792e2af9fd3f $$$$ 163941 ROtclserve11150011292D 0 0.00000 0.000001101502 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 163941 > 2298-13-7 > CC1=C(C=CC=C1)N=NC2=CC(=C(N)C=C2)C > a7e1b8721d525bf9 $$$$ 163942 ROtclserve11150011292D 0 0.00000 0.000001101504 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 163942 > 3840-18-4 > CC1=C(OC2=C(N)C=CC=C2)C=CC=C1 > d0120411c63c6113 $$$$ 163943 ROtclserve11150011292D 0 0.00000 0.000001101507 40 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 163943 > 13060-68-9 > OC1=C(C=CC=C1)N=CC2=CC=C(C=C2)C=NC3=C(O)C=CC=C3 > c8889b68b9e503f1 $$$$ 163944 ROtclserve11150011292D 0 0.00000 0.000001101511 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 163944 > 3731-86-0 > OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C=NC3=CC=C(O)C=C3 > 977b6c3dabf44049 $$$$ 163945 ROtclserve11150011292D 0 0.00000 0.000001101513 64 63 0 0 0 0 0 0 0 0 1 V2000 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7426 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3626 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 M END > 163945 > 16693-85-9 > CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(O)=O > 54739363c05e9ba2 $$$$ 163946 ROtclserve11150011292D 0 0.00000 0.000001101538 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 163946 > 91-03-2 > C[CH](CN(C)C)C(=O)C1=CC=CC=C1 > 546da3178743a12b $$$$ 163947 ROtclserve11150011292D 0 0.00000 0.000001101561 51 50 0 0 0 0 0 0 0 0 1 V2000 9.4282 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 -1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6972 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6233 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 -1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 M END > 163947 > CC(C)(C)CC(C)(C)CC(C)(C)NCCCN > 5999915f9ded5b3e $$$$ 163948 ROtclserve11150011292D 0 0.00000 0.000001101562 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 163948 > 102-98-7 > OB(O)O[Hg]C1=CC=CC=C1 > 05e145fd2d33ca91 $$$$ 163949 ROtclserve11150011292D 0 0.00000 0.000001101569 31 33 0 0 0 0 0 0 0 0 2 V2000 7.2641 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5053 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3981 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 1.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 1.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 0.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 -2.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 0.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9258 1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 2 7 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 1 2 1 M END > 163949 > 6034-59-9 > C[N+]1=C2C=C(N)C=CC2=CC3=C1C=C(N)C=C3 > 85dccac609634b03 $$$$ 163950 ROtclserve11150011292D 0 0.00000 0.000001101570 22 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > 163950 > 70289-07-5 > CC[CH](C)SCC=C > d4e75e4c9486a834 $$$$ 163951 ROtclserve11150011292D 0 0.00000 0.000001101595 27 27 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 7 1 13 -1 M END > 163951 > 119-62-0 > N[CH](CO)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O > 031d19d9c57fe072 $$$$ 163952 ROtclserve11150011292D 0 0.00000 0.000001101607 19 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 163952 > 53472-17-6 > NC1=CC2=C(C=C1)N=CC=C2 > 2a9a7b0798382a21 $$$$ 163953 ROtclserve11150011292D 0 0.00000 0.000001101608 39 40 0 0 0 0 0 0 0 0 1 V2000 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 163953 > 16733-28-1 > CC(CCC(O)=O)(C1=CC(=C(O)C(=C1)Cl)Cl)C2=CC(=C(O)C(=C2)Cl)Cl > 2f5742185130a565 $$$$ 163954 ROtclserve11150011292D 0 0.00000 0.000001101612 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 163954 > 2213-67-4 > CC1=C(O)C(=C(C=C1)C(C)(C)C)O > f28773efb36094df $$$$ 163955 ROtclserve11150011292D 0 0.00000 0.000001101613 24 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 163955 > 1613-46-3 > CCCCSCCC > c8ac35af9d5bac49 $$$$ 163956 ROtclserve11150011292D 0 0.00000 0.000001101638 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 163956 > CC1=C(O)C=C(C=C1)C(C)(C)Cl > 843250f61917f6d1 $$$$ 163957 ROtclserve11150011292D 0 0.00000 0.000001101643 37 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 163957 > 1849-18-9 > CC[CH](C)C1=CC(=C(O)C=C1)[CH](C)CC > 11c8a313c5a4f3c8 $$$$ 163958 ROtclserve11150011292D 0 0.00000 0.000001101658 24 23 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 163958 > CC1=CC(=NC(=N1)O)C.OS(O)(=O)=O > 6cedbbc31fc587ce $$$$ 163959 ROtclserve11150011292D 0 0.00000 0.000001101659 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 163959 > CC1=C(CN)C=C(C)C(=C1)CN > 26aad6687324a4e3 $$$$ 163960 ROtclserve11150011292D 0 0.00000 0.000001101681 20 20 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 16 20 1 0 0 0 0 M CHG 4 1 -1 2 1 10 1 12 -1 M END > 163960 > 89-02-1 > OS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O > f40525912adfbbe7 $$$$ 163961 ROtclserve11150011292D 0 0.00000 0.000001101687 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 163961 > 4423-94-3 > CC[CH]1CCCCC1=O > a355339e25c8b90e $$$$ 163962 ROtclserve11150011292D 0 0.00000 0.000001101697 12 11 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > 163962 > 333-18-6 > NCCN > 1302394949bfc17e $$$$ 163963 ROtclserve11150011292D 0 0.00000 0.000001101700 18 18 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M CHG 2 8 -1 9 1 M END > 163963 > 4833-24-3 > CCC1=CC=CC=[N+]1[O-] > 3375d26e8fd9734a $$$$ 163964 ROtclserve11150011292D 0 0.00000 0.000001101705 120126 0 0 0 0 0 0 0 0 1 V2000 14.1019 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4591 0.3055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5930 0.8055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6830 0.2986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6907 1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -2.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7396 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6750 -0.7430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2429 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -0.7502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9320 -1.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 -0.7435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2000 -1.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3359 -0.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4679 -1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 0.2631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0718 0.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 0.7598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2115 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 2.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 2.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -2.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.7302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -4.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -3.7302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4564 -4.2335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3243 -3.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1884 -4.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -5.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7562 0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5771 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4751 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7270 2.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3251 0.8055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3251 1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4591 2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6672 -0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2190 2.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1251 1.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1251 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2190 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1051 5.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6151 4.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1251 3.9818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1939 3.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6150 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6151 4.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0689 3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0689 2.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9950 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6269 -0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5004 -0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5768 -0.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1300 1.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3107 1.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6955 1.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0708 1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7048 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9350 -2.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7811 -2.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6774 -1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7072 -2.4689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5550 -2.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7787 -1.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 -1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7357 -1.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 -0.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -0.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 1.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 0.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 1.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 2.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8639 -3.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -4.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 -3.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 -4.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 -3.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -5.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6038 0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 0.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1644 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3663 1.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 -1.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9781 -1.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6932 -1.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0843 -0.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4591 2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0846 -0.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8793 -0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2498 0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7511 2.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3342 0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7360 0.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8144 -0.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6127 -0.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9714 4.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5857 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9188 5.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1484 5.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2989 5.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0818 4.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6797 3.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2779 4.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2779 1.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6797 2.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6891 0.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5343 1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3008 1.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 14 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 13 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 31 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 4 37 1 0 0 0 0 8 38 1 0 0 0 0 38 39 1 0 0 0 0 2 39 1 0 0 0 0 40 41 2 0 0 0 0 3 41 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 42 49 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 46 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 47 57 1 0 0 0 0 47 58 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 3 62 1 0 0 0 0 5 63 1 0 0 0 0 5 64 1 0 0 0 0 5 65 1 0 0 0 0 6 66 1 0 0 0 0 6 67 1 0 0 0 0 6 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 9 71 1 0 0 0 0 9 72 1 0 0 0 0 10 73 1 0 0 0 0 12 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 17 79 1 0 0 0 0 19 80 1 0 0 0 0 22 81 1 0 0 0 0 24 82 1 0 0 0 0 26 83 1 0 0 0 0 28 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54110 1 0 0 0 0 55111 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 56114 1 0 0 0 0 56115 1 0 0 0 0 57116 1 0 0 0 0 57117 1 0 0 0 0 58118 1 0 0 0 0 58119 1 0 0 0 0 58120 1 0 0 0 0 M END > 163964 > 11052-19-0 > CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)O[CH]6O[CH]([CH](O)[CH](O)[CH]6O[CH]7O[CH]([CH](O)[CH](O)[CH]7O)C(O)=O)C(O)=O > 54ff27b08448f847 $$$$ 163965 ROtclserve11150011292D 0 0.00000 0.000001101707 44 43 0 0 0 0 0 0 0 0 2 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 M CHG 2 6 1 9 1 M END > 163965 > 55-97-0 > C[N+](C)(C)CCCCCC[N+](C)(C)C > 421b5274b1b7ffa8 $$$$ 163966 ROtclserve11150011292D 0 0.00000 0.000001101708 25 25 0 0 0 0 0 0 0 0 1 V2000 2.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 2 15 1 0 0 0 0 2 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 163966 > OCC(=O)NC1=CC=C(C=C1)[As](O)(O)=O > 5f326f6ac0bbc0df $$$$ 163967 ROtclserve11150011292D 0 0.00000 0.000001101725 34 33 0 0 0 0 0 0 0 0 1 V2000 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 163967 > 3547-33-9 > CCCCCCCCSCCO > 588396350ead01d2 $$$$ 163968 ROtclserve11150011292D 0 0.00000 0.000001101726 15 15 0 0 0 0 0 0 0 0 1 V2000 3.6750 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -0.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > 163968 > 5694-68-8 > OCC1OCCO1 > 0fc39a8dde61dcd2 $$$$ 163969 ROtclserve11150011292D 0 0.00000 0.000001101729 34 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 163969 > 7726-23-0 > CC(C)CCS(=O)CCC(C)C > 01ce821a2046d2e2 $$$$ 163970 ROtclserve11150011292D 0 0.00000 0.000001101754 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.4182 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -2.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -2.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 0.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 2.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 2.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 163970 > 10136-69-3 > O=C1CCCN1[Hg]N2CCCC2=O > 83cee660f72c986c $$$$ 163971 ROtclserve11150011292D 0 0.00000 0.000001101757 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 163971 > 71172-56-0 > COCCC1=NC(=CC=C1)C > 1af9ee552437b59b $$$$ 163972 ROtclserve11150011292D 0 0.00000 0.000001101776 21 21 0 0 0 0 0 0 0 0 2 V2000 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 9 1 12 -1 M END > 163972 > 713-52-0 > COC(=O)C1=CC(=C(C=C1)[N+]([O-])=O)O > b7370b22483098c6 $$$$ 163973 ROtclserve11150011292D 0 0.00000 0.000001101778 22 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M END > 163973 > 13364-16-4 > CCC[CH](C)CN > 506922dca378b31e $$$$ 163974 ROtclserve11150011292D 0 0.00000 0.000001101782 22 23 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 1.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 2.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 163974 > 23877-94-3 > CC1=NC2=CC=CC(=C2C=C1)[N+]([O-])=O > 6fee1c8552cce5a0 $$$$ 163975 ROtclserve11150011292D 0 0.00000 0.000001101783 41 39 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6603 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2573 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0063 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4048 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7162 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3176 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1233 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 18 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > 163975 > CCO.NC(=N)NCCC1=CC=CC=C1.OS(O)(=O)=O > 23972a050c61ab9d $$$$ 163976 ROtclserve11150011292D 0 0.00000 0.00000120610 2932-48-1 31 30 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 1 8 1 M RAD 1 1 2 M END > 163976 > 2932-48-1 > C[N+](C)(C)C1=CC=CC=C1.F[P](F)(F)(F)(F)F > 7d63bc9ff4874d5b $$$$ 163977 ROtclserve11150011292D 0 0.00000 0.000001101784 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 163977 > 131-69-1 > CC(=O)NS(=O)(=O)C1=CC=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1 > b8171449eb2938b2 $$$$ 163978 ROtclserve11150011292D 0 0.00000 0.000001101808 25 25 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 163978 > 3453-84-7 > CC1=CC(=C(C=C1C)S(O)(=O)=O)C > 5669ed8e76c39cd6 $$$$ 163979 ROtclserve11150011292D 0 0.00000 0.000001101812 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5411 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8090 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 163979 > 42122-41-8 > C[CH](O)CN1CCCC1 > 7f12b32b2564390b $$$$ 163980 ROtclserve11150011292D 0 0.00000 0.00000120614 14427-23-7 26 29 0 0 0 0 0 0 0 0 1 V2000 5.6894 -1.2484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 -1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 1.7909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0318 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 -2.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3872 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 2.9980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 1.6494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5779 0.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4922 -1.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 0.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 16 22 2 0 0 0 0 8 12 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 16 18 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > 163980 > 14427-23-7 > ClC1=C(Cl)C2(Cl)C3C(C(=O)OC3=O)C1(Cl)C4C2C(=O)OC4=O > 04678ceda6662873 $$$$ 163981 ROtclserve11150011292D 0 0.00000 0.000001101823 14 14 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > 163981 > 38115-29-6 > C1CNC=NC1 > a037d5e834938aea $$$$ 163982 ROtclserve11150011292D 0 0.00000 0.00000120616 18024-69-6 21 20 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.0000 0.0000 B 0 4 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M RAD 1 1 2 M END > 163982 > 18024-69-6 > CO[B](OC)(OC)OC > fd4c86c7e9d48f48 $$$$ 163983 ROtclserve11150011292D 0 0.00000 0.000001101824 25 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 163983 > 42013-20-7 > CC1=C(C=CC=C1)C(=O)NCC(O)=O > 8f1fd1938721523a $$$$ 163984 ROtclserve11150011292D 0 0.00000 0.000001101832 47 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 M END > 163984 > 4342-33-0 > CCCC[Sn](CCCC)(CCCC)OC(=O)C(Cl)(Cl)Cl > 0a2a3704d262e84b $$$$ 163985 ROtclserve11150011292D 0 0.00000 0.000001101857 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 163985 > N[CH](CC1=CC=C(O)C=C1)C(=O)OCC2=CC=CC=C2 > 914d5747999ff35b $$$$ 163986 ROtclserve11150011292D 0 0.00000 0.000001101879 40 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 163986 > 15580-20-8 > C1CCC(CC1)N=C=NCCN2CCOCC2 > 857321dd3e828aef $$$$ 163987 ROtclserve11150011292D 0 0.00000 0.000001101904 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 163987 > 87-26-3 > CCC[CH](C)C1=C(O)C=CC=C1 > de25fbd5e5c66cfd $$$$ 163988 ROtclserve11150011292D 0 0.00000 0.000001101913 28 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 163988 > 92000-99-2 > CCC[CH](C(O)=O)C1=CCCC1 > a1c8bbda319aaa52 $$$$ 163989 ROtclserve11150011292D 0 0.00000 0.000001101938 52 51 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 M END > 163989 > 822-27-5 > CCCCCCCCSSCCCCCCCC > 645b6ae92119e450 $$$$ 163990 ROtclserve11150011292D 0 0.00000 0.000001101939 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 163990 > 1889-05-0 > CC1=C(CN)C=C(CN)C(=C1)C > 78570071ae846807 $$$$ 163991 ROtclserve11150011292D 0 0.00000 0.000001101949 22 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 163991 > 36822-11-4 > OC1=CC(=NC(=N1)S)C2=CC=CC=C2 > b45657a98c0e1854 $$$$ 163992 ROtclserve11150011292D 0 0.00000 0.000001101950 38 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > 163992 > 2961-49-1 > CCCCC(CCCC)C1=CC=CC=N1 > 4b8a79d278fb9767 $$$$ 163993 ROtclserve11150011292D 0 0.00000 0.000001101954 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 163993 > 5321-63-1 > C1CN(CCN1)CC2=CC=CC=C2 > 6cf7bd45d5a9bfed $$$$ 163994 ROtclserve11150011292D 0 0.00000 0.000001101970 22 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 163994 > OC(=O)C1=C(C=C(C=C1)S(O)(=O)=O)C(O)=O > 58be4c664c535116 $$$$ 163995 ROtclserve11150011292D 0 0.00000 0.000001101987 37 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 163995 > 127-43-5 > CCC(=O)C=CC1=C(C)CCCC1(C)C > 4d6236903250c87c $$$$ 163996 ROtclserve11150011292D 0 0.00000 0.000001101993 37 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 163996 > 7779-30-8 > CCC(=O)C=C[CH]1C(=CCCC1(C)C)C > 6199f07388347fe4 $$$$ 163997 ROtclserve11150011292D 0 0.00000 0.000001102012 19 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 163997 > N[CH](CCC(O)=O)C(O)=O > 25db51b8eb008103 $$$$ 163998 ROtclserve11150011292D 0 0.00000 0.000001102037 19 19 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 2 7 -1 8 1 M END > 163998 > 14474-56-7 > CCOC1=CC=[N+]([O-])C=C1 > d8ca930066a944f1 $$$$ 163999 ROtclserve11150011292D 0 0.00000 0.000001102042 38 38 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 163999 > 1139-46-4 > CC(C)(C)CC(C)(C)C1=CC(=C(O)C=C1)O > 4588eb1d7ed132c7 $$$$ 164000 ROtclserve11150011292D 0 0.00000 0.000001102045 46 48 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 6 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 164000 > 2467-18-7 > C(OB(OCC1=CC=CC=C1)OCC2=CC=CC=C2)C3=CC=CC=C3 > 3d149e08f3a8ef3a $$$$ 164001 ROtclserve11150011292D 0 0.00000 0.000001102070 9 8 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > 164001 > 96-19-5 > ClCC(Cl)=CCl > 1db8bf4ea07b4fad $$$$ 164004 ROtclserve11150011292D 0 0.00000 0.00000120636 16893-10-0 15 14 0 0 0 0 0 0 0 0 1 V2000 3.8660 0.1029 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.1029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.3971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -0.6632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -0.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -1.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 164004 > 16893-10-0 > N[Pt](N)(N)(N)(Cl)Cl > 25b724f99bb22dc2 $$$$ 164005 ROtclserve11150011292D 0 0.00000 0.00000120637 25504-21-6 55 58 0 0 0 0 0 0 0 0 3 V2000 6.5000 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 7.2660 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 22 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M RAD 1 1 2 M END > 164005 > 25504-21-6 > NC1=CC=[N+](C=C1)[Rh](Cl)(Cl)([N+]2=CC=C(N)C=C2)([N+]3=CC=C(N)C=C3)[N+]4=CC=C(N)C=C4 > 37b51196c42c0e7b $$$$ 164006 ROtclserve11150011292D 0 0.00000 0.00000120638 26012-81-7 59 62 0 0 0 0 0 0 0 0 3 V2000 7.5000 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 8.2660 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6200 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 22 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 33 56 1 0 0 0 0 35 57 1 0 0 0 0 37 58 1 0 0 0 0 39 59 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M RAD 1 1 2 M END > 164006 > 26012-81-7 > OC(=O)C1=CC=[N+](C=C1)[Rh](Cl)(Cl)([N+]2=CC=C(C=C2)C(O)=O)([N+]3=CC=C(C=C3)C(O)=O)[N+]4=CC=C(C=C4)C(O)=O > 6227dd9979ca9b30 $$$$ 164010 ROtclserve11150011292D 0 0.00000 0.000001102074 32 34 0 0 0 0 0 0 0 0 1 V2000 6.7210 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4843 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1346 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 0.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 164010 > 52492-53-2 > OC[CH]1O[CH]([CH](O)[CH]1O)C2=NNC3=C2N=C(O)N=C3O > a32d4acb03832679 $$$$ 164011 ROtclserve11150011292D 0 0.00000 0.000001102099 82 87 0 0 0 0 0 0 0 0 1 V2000 7.9933 -1.4880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9933 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8993 0.0675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7933 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7933 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6593 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6593 -2.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8993 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9933 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -2.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -2.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 -4.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -4.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -2.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 -0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 -2.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9109 1.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0507 1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1790 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 1.5974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4470 1.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 3.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 2.5973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0623 2.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 3.0873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2137 4.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6593 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6593 1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5253 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5253 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4193 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4077 -3.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3253 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2565 -2.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2003 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2003 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2565 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3253 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4193 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4077 1.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1051 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2449 1.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7842 0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 -0.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3654 0.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1224 -3.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 -2.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 -2.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 -1.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 -4.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -4.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -1.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -1.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0257 -0.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -0.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -0.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -2.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0436 0.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 0.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 1.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 1.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 0.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 3.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 2.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 3.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 4.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 4.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 4.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 1.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2493 -2.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7360 -1.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7360 -0.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4213 1.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6384 1.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7889 2.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 28 27 1 0 0 0 0 25 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 6 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 34 44 1 0 0 0 0 44 45 2 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 12 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 33 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 M END > 164011 > 36508-71-1 > COC1=C2C(=O)C3=C(O)C4=C(C[C](O)(C[CH]4O[CH]5C[CH](N)[CH](O)[CH](C)O5)C(C)=NNC(=O)C6=CC=CC=C6)C(=C3C(=O)C2=CC=C1)O > 1138493c15ce2a12 $$$$ 164012 ROtclserve11150011292D 0 0.00000 0.000001102113 30 33 0 0 0 0 0 0 0 0 1 V2000 5.0000 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -2.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 2.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4170 2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0849 1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7742 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 0.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 2.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6097 2.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6916 1.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 0.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 164012 > 32550-72-4 > O1C2=NN=C(N2N=C1C3=CC=CC=C3)C4=CC=CC=C4 > 2e6302f2002bc0f9 $$$$ 164013 ROtclserve11150011292D 0 0.00000 0.000001102115 42 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.1302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 -0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 0.9324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2072 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 0.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.2431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4499 4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 2.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 4.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -0.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8004 -0.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 0.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5708 1.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7094 2.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 2.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 1.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 4.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 5.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 5.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 1.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 164013 > 61552-43-0 > CC(=O)OC[CH]1O[CH](C[CH]1OC(C)=O)N2C=NC3=C(S)N=C(N)N=C23 > 6bf21702da40848e $$$$ 164014 ROtclserve11150011292D 0 0.00000 0.000001102132 40 43 0 0 0 0 0 0 0 0 1 V2000 8.6278 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3178 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1647 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9378 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2051 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164014 > CC1=C2N(CCO)C3=C(C=CC=C3)C2=C(C)C4=CN=CC=C14 > 2606cdbb31326c03 $$$$ 164015 ROtclserve11150011292D 0 0.00000 0.000001102140 48 51 0 0 0 0 0 0 0 0 1 V2000 10.2741 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4081 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9536 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5390 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4081 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5260 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4241 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3261 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3181 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8111 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5841 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -1.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -2.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 -2.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -0.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5695 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9855 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4217 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8514 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 164015 > CCC(=O)OCCN1C2=C(C=CC=C2)C3=C(C)C4=CN=CC=C4C(=C13)C > 6a9e3d7e5b72d1a1 $$$$ 164016 ROtclserve11150011292D 0 0.00000 0.000001102152 54 58 0 0 0 0 0 0 0 0 1 V2000 8.0992 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -0.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -2.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7982 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8281 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6221 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5633 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6973 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8152 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7132 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6153 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6073 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6973 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4092 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -0.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -2.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 0.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -2.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5434 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1941 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8587 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2533 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1002 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8733 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2747 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7108 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1406 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 19 21 1 0 0 0 0 3 21 1 0 0 0 0 22 23 1 0 0 0 0 21 23 2 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 2 24 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 164016 > CC1=C2N(CCNCC3=CC=CC=C3)C4=CC=CC=C4C2=C(C)C5=C1C=CN=C5 > 09c9414a18e04e75 $$$$ 164017 ROtclserve11150011292D 0 0.00000 0.000001102169 66 70 0 0 0 0 0 0 0 0 1 V2000 14.8560 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9900 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1240 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2579 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5209 -0.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5424 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -1.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8961 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8746 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -3.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -3.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9260 -1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9148 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5355 -2.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1208 -3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0909 -3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4895 -2.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3919 1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2579 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1240 1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9900 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1079 2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0059 3.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9080 2.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9000 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5460 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3929 -0.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1660 0.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7737 0.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0161 0.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -3.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 -3.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -1.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 -2.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -2.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 -0.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 -1.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1273 -0.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3697 -0.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6433 -1.6363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4009 -1.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -3.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -3.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1514 -2.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4868 -3.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8361 -3.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 -2.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7019 2.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8550 1.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0819 1.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5674 2.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0035 3.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4333 1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 26 27 1 0 0 0 0 4 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 29 33 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 164017 > CC1=C2N(CCCCCCNCC3=CC=CC=C3)C4=C(C=CC=C4)C2=C(C)C5=CN=CC=C15 > 543595813c8dad17 $$$$ 164018 ROtclserve11150011292D 0 0.00000 0.000001102181 51 54 0 0 0 0 0 0 0 0 1 V2000 11.2526 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3866 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5206 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9176 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -2.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3227 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3114 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5175 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4876 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5206 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3866 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5045 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4026 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3047 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2966 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9426 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5626 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -2.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -0.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -2.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5480 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8834 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2688 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4785 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8299 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 164018 > CC1=C2N(CCCCCCCl)C3=C(C=CC=C3)C2=C(C)C4=CN=CC=C14 > 23c90ef23c662079 $$$$ 164019 ROtclserve11150011292D 0 0.00000 0.00000120648 999-99-9 146156 0 0 0 0 0 0 0 0 1 V2000 6.0006 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5898 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 -0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -2.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 -0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 1.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -3.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 3.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2632 0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 3.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0732 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.9608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0085 4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9861 0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0307 4.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7961 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0889 -0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7089 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0017 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8118 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8124 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3139 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8124 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3139 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3988 -1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4016 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8124 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8154 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3504 -0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0881 -2.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0942 1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3521 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8124 -0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8154 1.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1419 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6717 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7646 2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1621 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3139 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1419 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2759 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0881 -3.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4572 3.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0750 0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2759 -3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4098 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4795 3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1277 3.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2759 -4.9608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.4098 -3.4608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5438 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1721 4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8203 4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7978 0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6778 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8425 4.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6079 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9006 -0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8118 -1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5207 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8135 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6235 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 0.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 1.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 -1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 0.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3097 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 1.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 -0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -2.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 2.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 1.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 1.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 2.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 3.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4208 1.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6280 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 4.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4242 5.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 5.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7324 1.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5867 -0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2112 0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0655 -1.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3777 -0.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8969 0.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2073 1.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5319 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7862 -1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8407 0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1215 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1263 1.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9040 -0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5015 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5063 1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2917 -2.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1455 1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3125 2.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5097 1.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7169 1.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6939 0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0638 2.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7339 3.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2326 1.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4397 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5438 -1.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5659 4.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2359 5.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6778 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6519 5.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5441 1.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3984 -0.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.0229 0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8772 -1.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1895 -0.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 29 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 41 43 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 48 53 1 0 0 0 0 49 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 51 57 2 0 0 0 0 53 58 1 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 55 61 1 0 0 0 0 56 62 2 0 0 0 0 58 63 2 0 0 0 0 58 64 1 0 0 0 0 59 65 2 0 0 0 0 60 66 1 0 0 0 0 61 67 1 0 0 0 0 63 68 1 0 0 0 0 64 69 2 0 0 0 0 66 70 2 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 68 74 2 0 0 0 0 69 75 1 0 0 0 0 70 76 1 0 0 0 0 71 77 2 0 0 0 0 72 78 1 0 0 0 0 75 79 1 0 0 0 0 76 80 2 0 0 0 0 78 81 2 0 0 0 0 78 82 1 0 0 0 0 79 83 2 0 0 0 0 81 84 1 0 0 0 0 82 85 2 0 0 0 0 84 86 2 0 0 0 0 9 12 1 0 0 0 0 14 19 1 0 0 0 0 20 22 1 0 0 0 0 26 31 1 0 0 0 0 34 37 1 0 0 0 0 42 43 1 0 0 0 0 52 55 1 0 0 0 0 57 62 1 0 0 0 0 63 65 1 0 0 0 0 69 74 1 0 0 0 0 77 80 1 0 0 0 0 85 86 1 0 0 0 0 2 87 1 0 0 0 0 2 88 1 0 0 0 0 3 89 1 0 0 0 0 5 90 1 0 0 0 0 6 91 1 0 0 0 0 7 92 1 0 0 0 0 8 93 1 0 0 0 0 12 94 1 0 0 0 0 13 95 1 0 0 0 0 14 96 1 0 0 0 0 16 97 1 0 0 0 0 17 98 1 0 0 0 0 17 99 1 0 0 0 0 18100 1 0 0 0 0 18101 1 0 0 0 0 19102 1 0 0 0 0 27103 1 0 0 0 0 28104 1 0 0 0 0 29105 1 0 0 0 0 29106 1 0 0 0 0 32107 1 0 0 0 0 33108 1 0 0 0 0 34109 1 0 0 0 0 36110 1 0 0 0 0 37111 1 0 0 0 0 38112 1 0 0 0 0 39113 1 0 0 0 0 41114 1 0 0 0 0 42115 1 0 0 0 0 43116 1 0 0 0 0 45117 1 0 0 0 0 45118 1 0 0 0 0 46119 1 0 0 0 0 48120 1 0 0 0 0 49121 1 0 0 0 0 50122 1 0 0 0 0 51123 1 0 0 0 0 55124 1 0 0 0 0 56125 1 0 0 0 0 57126 1 0 0 0 0 59127 1 0 0 0 0 60128 1 0 0 0 0 60129 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 62132 1 0 0 0 0 70133 1 0 0 0 0 71134 1 0 0 0 0 72135 1 0 0 0 0 72136 1 0 0 0 0 75137 1 0 0 0 0 76138 1 0 0 0 0 77139 1 0 0 0 0 79140 1 0 0 0 0 80141 1 0 0 0 0 81142 1 0 0 0 0 82143 1 0 0 0 0 84144 1 0 0 0 0 85145 1 0 0 0 0 86146 1 0 0 0 0 M END > 164019 > 999-99-9 > ClC1=NC(=NC2=C1N=CN2C3OC(COCC4=CC=CC=C4)C(OCC5=CC=CC=C5)C3OCC6=CC=CC=C6)NC=O.ClC7=NC(=NC8=C7N=CN8C9OC(COCC%10=CC=CC=C%10)C(OCC%11=CC=CC=C%11)C9OCC%12=CC=CC=C%12)NC=O > f36bb4be0e40eba4 $$$$ 164020 ROtclserve11150011292D 0 0.00000 0.000001102210 22 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 12 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 164020 > 10444-59-4 > N(N=CC1=CC=CC=C1)C2=NN=NN2 > 890b89d1a726590b $$$$ 164021 ROtclserve11150011292D 0 0.00000 0.000001102212 21 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 164021 > N(N=CC1=CC=NC=C1)C2=NN=NN2 > 05c936453fd56533 $$$$ 164022 ROtclserve11150011292D 0 0.00000 0.000001102214 42 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.7637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 1.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -2.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 -2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -0.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 164022 > 25605-60-1 > CN[CH]1[CH](O)[CH](OC)O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3 > cff068891e5b1d51 $$$$ 164023 ROtclserve11150011292D 0 0.00000 0.000001102230 46 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3580 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3580 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 2.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -0.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 -1.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 1.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 164023 > 52019-13-3 > CNC(=O)N[CH]1[CH](O)[CH](OC)O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3 > c3e975cb248ebeb9 $$$$ 164024 ROtclserve11150011292D 0 0.00000 0.000001102246 46 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3580 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3580 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 2.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -0.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 -1.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 1.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 164024 > 52019-08-6 > CNC(=O)N[CH]1[CH](O)[CH](OC)O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3 > c3e975cb248ebeb9 $$$$ 164025 ROtclserve11150011292D 0 0.00000 0.000001102262 37 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 164025 > CNC(=O)N(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO > 265b37ec253a73fc $$$$ 164026 ROtclserve11150011292D 0 0.00000 0.000001102268 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 164026 > 1122-43-6 > CC1=NC(=C(O)C=C1)C > 25fa91388f70068a $$$$ 164027 ROtclserve11150011292D 0 0.00000 0.000001102270 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164027 > 51514-00-2 > COC(=O)CNC(=O)CNC(=O)C1=CC=CC=C1 > f5df2184b59206aa $$$$ 164028 ROtclserve11150011292D 0 0.00000 0.000001102286 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 3.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 3.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164028 > 3005-62-7 > COC(=O)[CH](CC1=CNC=N1)NC(=O)C2=CC=CC=C2 > 777cfbed91545ef1 $$$$ 164029 ROtclserve11150011292D 0 0.00000 0.000001102300 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 164029 > 17966-67-5 > CC(C)C[CH](NC(=O)C1=CC=CC=C1)C(O)=O > c52d02404a531e92 $$$$ 164030 ROtclserve11150011292D 0 0.00000 0.000001102325 35 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 164030 > 16709-42-5 > CC(C)C[CH](NC(=O)C1=CC=CC=C1)C(N)=O > 9cf1fc7efbb9faee $$$$ 164031 ROtclserve11150011292D 0 0.00000 0.000001102350 39 39 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 164031 > 14280-01-4 > COC(=O)[CH](CCCCN)NC(=O)C1=CC=CC=C1 > 683d484caa7b977f $$$$ 164032 ROtclserve11150011292D 0 0.00000 0.000001102358 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 164032 > 52811-71-9 > CSCC[CH](NC(=O)C1=CC=CC=C1)C(N)=O > ba28937cf87c793c $$$$ 164033 ROtclserve11150011292D 0 0.00000 0.000001102372 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 164033 > 50732-06-4 > COC(=O)[CH](CCSC)NC(=O)C1=CC=CC=C1 > c379a56edad6a7f8 $$$$ 164034 ROtclserve11150011292D 0 0.00000 0.000001102390 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.0891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8147 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 1.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 1.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 2.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 0.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 1.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 1.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 -0.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -0.6766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 3.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 164034 > 5874-58-8 > OC(=O)[CH]1CCCN1C(=O)C2=CC=CC=C2 > fad0c50218551fe4 $$$$ 164035 ROtclserve11150011292D 0 0.00000 0.000001102404 39 41 0 0 0 0 0 0 0 0 1 V2000 6.3246 -1.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -0.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 0.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.1073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 1.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 1.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 3.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 4.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 4.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -1.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 164035 > 55629-71-5 > OC(=O)[CH](CC1=CNC2=C1C=CC=C2)NC(=O)C3=CC=CC=C3 > 0948225d9736af24 $$$$ 164036 ROtclserve11150011292D 0 0.00000 0.000001102422 43 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 164036 > 20806-43-3 > OC(=O)[CH](COCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 291d8dfa0c7f5060 $$$$ 164037 ROtclserve11150011292D 0 0.00000 0.000001102447 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 164037 > 14046-92-5 > N[CH](CSCC1=CC=CC=C1)C(N)=O > bae430fa0897db9f $$$$ 164038 ROtclserve11150011292D 0 0.00000 0.000001102472 30 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 164038 > 19635-21-3 > N[CH](CC[Se]CC1=CC=CC=C1)C(O)=O > b669d3963a015328 $$$$ 164039 ROtclserve11150011292D 0 0.00000 0.000001102497 58 57 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 21 27 2 0 0 0 0 5 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 164039 > CC(C)[CH](N)C(=O)N[CH](CSSC[CH](NC(=O)[CH](N)C(C)C)C(O)=O)C(O)=O > 9f6062ee4af9107c $$$$ 164040 ROtclserve11150011292D 0 0.00000 0.000001102506 31 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 164040 > 57294-38-9 > CC(C)(C)OC(=O)NCCCC(O)=O > 481f8bee5d93fd4c $$$$ 164041 ROtclserve11150011292D 0 0.00000 0.000001102519 42 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 4.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 4.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 2.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 6 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 164041 > 5068-28-0 > CC(C)(C)OC(=O)N[CH](CSCC1=CC=CC=C1)C(O)=O > 4ee2a4897135ea81 $$$$ 164042 ROtclserve11150011292D 0 0.00000 0.000001102539 54 55 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 22 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > 164042 > 3560-17-6 > CC(C)(C)OC(=O)N[CH](CSCC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > db6d1466c2409c7b $$$$ 164043 ROtclserve11150011292D 0 0.00000 0.000001102563 48 49 0 0 0 0 0 0 0 0 1 V2000 6.3970 -0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 1.3449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2215 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6172 2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 3.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 3.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0130 3.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 4.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1230 2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 0.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8516 1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 1.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 1.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 2.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0778 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6296 3.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9482 4.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5306 4.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8492 4.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2974 4.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 2.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1878 1.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7396 2.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1627 0.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 18 24 2 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 164043 > 20898-44-6 > CC(C)(C)OC(=O)N[CH](CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=O > 1d8ed99f92bf2673 $$$$ 164044 ROtclserve11150011292D 0 0.00000 0.000001102588 52 53 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 5.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 6.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 5.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 3.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 20 26 2 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 164044 > 2130-96-3 > CC(C)(C)OC(=O)N[CH](CC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O > 4fac1d90376b07d2 $$$$ 164045 ROtclserve11150011292D 0 0.00000 0.000001102602 67 68 0 0 0 0 0 0 0 0 2 V2000 7.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7321 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 15 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 30 36 2 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164045 > 2212-69-3 > CC(C)(C)OC(=O)NCCCC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > 1d0005a0278ea5e0 $$$$ 164046 ROtclserve11150011292D 0 0.00000 0.000001102623 56 55 0 0 0 0 0 0 0 0 1 V2000 5.5981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3301 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4842 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9651 3.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7382 4.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8913 4.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1182 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 21 27 2 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 164046 > 10389-65-8 > CC(C)(C)OC(=O)N[CH](CSSC[CH](NC(=O)OC(C)(C)C)C(O)=O)C(O)=O > cc96723ad947a124 $$$$ 164047 ROtclserve11150011292D 0 0.00000 0.000001102642 55 55 0 0 0 0 0 0 0 0 1 V2000 4.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 164047 > 2389-60-8 > CC(C)(C)OC(=O)NCCCC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > 1e57305bcce8b279 $$$$ 164048 ROtclserve11150011292D 0 0.00000 0.000001102647 46 45 0 0 0 0 0 0 0 0 1 V2000 3.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 164048 > 13726-84-6 > CC(C)(C)OC(=O)CC[CH](NC(=O)OC(C)(C)C)C(O)=O > 33aafcfcdf3db032 $$$$ 164049 ROtclserve11150011292D 0 0.00000 0.000001102664 35 34 0 0 0 0 0 0 0 0 1 V2000 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 164049 > CC(C)(C)OC(=O)NC(=O)CC[CH](N)C(O)=O > 3ee9fce540ce9015 $$$$ 164050 ROtclserve11150011292D 0 0.00000 0.000001102683 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7601 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -2.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -0.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 2.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 2.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 164050 > 3392-07-2 > CC(C)(C)OC(=O)NCC(=O)ON1C(=O)CCC1=O > 057ff4e120ed3d69 $$$$ 164051 ROtclserve11150011292D 0 0.00000 0.000001102694 67 68 0 0 0 0 0 0 0 0 2 V2000 8.9282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1742 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 15 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 27 36 2 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164051 > 2389-46-0 > CC(C)(C)OC(=O)N[CH](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > e236e503e943fd7b $$$$ 164052 ROtclserve11150011292D 0 0.00000 0.000001102709 54 53 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 3.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 4.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 3.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 17 23 2 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 164052 > 2483-46-7 > CC(C)(C)OC(=O)NCCCC[CH](NC(=O)OC(C)(C)C)C(O)=O > 5e85c8d7710ee9c9 $$$$ 164053 ROtclserve11150011292D 0 0.00000 0.000001102729 51 50 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 4.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 3.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 164053 > 13288-57-8 > CC(C)(C)OC(=O)NCCCC[CH](N)C(=O)OC(C)(C)C > 72b2271955a18e17 $$$$ 164054 ROtclserve11150011292D 0 0.00000 0.000001102740 36 35 0 0 0 0 0 0 0 0 1 V2000 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164054 > 13650-49-2 > CC(C)(C)OC(=O)NCCC[CH](N)C(O)=O > 24549792bb32972a $$$$ 164055 ROtclserve11150011292D 0 0.00000 0.000001102754 44 45 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4921 2.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1374 2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 2.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 3.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4953 3.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8773 1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 1.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 1.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7270 2.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3290 3.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 3.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6869 4.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9057 3.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 2.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 1.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 1.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 3.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 2.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 4.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 3.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 3.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 4.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 2 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 13 21 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164055 > 28310-65-8 > CC(C)(C)OC(=O)N1CCC[CH]1C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > dc94527ef9592c68 $$$$ 164056 ROtclserve11150011292D 0 0.00000 0.000001102759 29 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 2 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 164056 > 3262-72-4 > CC(C)(C)OC(=O)N[CH](CO)C(O)=O > 9c45c94ea9595135 $$$$ 164057 ROtclserve11150011292D 0 0.00000 0.000001102768 54 54 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -3.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5864 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 4.9524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.2204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -5.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -5.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 -5.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 -5.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6822 2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 1.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 25 30 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 164057 > CC(C)(C)OC(=O)N[CH](CCCCNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O > 29ae31144613a0e9 $$$$ 164058 ROtclserve11150011292D 0 0.00000 0.000001102778 57 57 0 0 0 0 0 0 0 0 1 V2000 3.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 5.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 11 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 7 21 2 0 0 0 0 2 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 1 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 164058 > 13836-37-8 > CC1=CC=C(C=C1)S(=O)(=O)NC(=N)NCCC[CH](NC(=O)OC(C)(C)C)C(O)=O > c7ed34d710f3c75b $$$$ 164059 ROtclserve11150011292D 0 0.00000 0.000001102799 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3246 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.2124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3396 3.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7520 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 0.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -0.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -1.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2763 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7778 -0.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 -1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 -2.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1578 -2.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 0.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 1.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6521 2.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1310 2.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 3.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 3.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2117 4.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7329 3.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1453 1.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8798 0.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 1.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0450 -2.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2190 -1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -3.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 15 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 164059 > 3392-11-8 > CC(C)(C)OC(=O)N[CH](CC1=CNC2=C1C=CC=C2)C(=O)ON3C(=O)CCC3=O > 99307298455f6a60 $$$$ 164060 ROtclserve11150011292D 0 0.00000 0.000001102811 44 44 0 0 0 0 0 0 0 0 1 V2000 3.7601 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -2.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4921 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 2.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 2.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 164060 > 3392-12-9 > CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O > d25b777869386077 $$$$ 164061 ROtclserve11150011292D 0 0.00000 0.000001102833 38 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M END > 164061 > 51537-21-4 > CC(C)(C)OC[CH](N)C(=O)OC(C)(C)C > 634641333ba47b8b $$$$ 164062 ROtclserve11150011292D 0 0.00000 0.000001102839 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 13 20 2 0 0 0 0 12 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 164062 > 50444-54-7 > C[CH](NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1)C(N)=O > 5d0ff59448b3e098 $$$$ 164063 ROtclserve11150011292D 0 0.00000 0.000001102864 40 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 13 20 2 0 0 0 0 12 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 164063 > C[CH](NC(=O)OCC1=CC=CC=C1)C(=O)NCCC(N)=O > 2308041917c0c812 $$$$ 164064 ROtclserve11150011292D 0 0.00000 0.000001102889 52 53 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 17 26 2 0 0 0 0 13 27 2 0 0 0 0 12 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 164064 > C[CH](NC(=O)OCC1=CC=CC=C1)C(=O)NCCC(=O)OCC2=CC=CC=C2 > ed479272e9c847d7 $$$$ 164065 ROtclserve11150011292D 0 0.00000 0.000001102914 42 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 16 21 1 0 0 0 0 14 22 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 164065 > 56120-14-0 > COC(=O)[CH](C)NC(=O)CCNC(=O)OCC1=CC=CC=C1 > 75c98b0af17082e1 $$$$ 164066 ROtclserve11150011292D 0 0.00000 0.000001102939 53 54 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 5 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 164066 > C[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](CSCC2=CC=CC=C2)C(O)=O > 8b18a9b9edf18ab4 $$$$ 164067 ROtclserve11150011292D 0 0.00000 0.000001102963 56 57 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 164067 > 24692-77-1 > COC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)[CH](C)NC(=O)OCC2=CC=CC=C2 > e8fa201bf6920d02 $$$$ 164068 ROtclserve11150011292D 0 0.00000 0.000001102988 71 73 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 22 31 2 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 7 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M END > 164068 > 5276-60-8 > C[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](CCC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 > 453b8d15f67d5464 $$$$ 164069 ROtclserve11150011292D 0 0.00000 0.000001103012 36 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 14 20 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 164069 > 58171-88-3 > OC(=O)CNC(=O)CCNC(=O)OCC1=CC=CC=C1 > bb1c1e809aa17137 $$$$ 164070 ROtclserve11150011292D 0 0.00000 0.000001103037 39 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 2 0 0 0 0 12 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 164070 > 4840-29-3 > COC(=O)CNC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1 > 17e3f4d7ca42384c $$$$ 164071 ROtclserve11150011292D 0 0.00000 0.000001103052 49 50 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 17 26 2 0 0 0 0 13 27 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 164071 > 30593-19-2 > O=C(CCNC(=O)OCC1=CC=CC=C1)NCC(=O)OCC2=CC=CC=C2 > 14793aeb108c0218 $$$$ 164072 ROtclserve11150011292D 0 0.00000 0.000001103062 39 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 2 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 164072 > 89137-40-6 > COC(=O)CNC(=O)CCNC(=O)OCC1=CC=CC=C1 > 61f94049ab4b90a2 $$$$ 164073 ROtclserve11150011292D 0 0.00000 0.000001103087 61 62 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 164073 > 51021-85-3 > CC(C)C[CH](NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 > 86d33511fcf2939d $$$$ 164074 ROtclserve11150011292D 0 0.00000 0.000001103112 49 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 164074 > 62188-81-2 > COC(=O)[CH](CCSC)NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1 > 7f124bfb09625d22 $$$$ 164075 ROtclserve11150011292D 0 0.00000 0.000001103135 46 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 13 22 2 0 0 0 0 12 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 164075 > CCC[CH](NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1)C(N)=O > 185a718c14cd1451 $$$$ 164076 ROtclserve11150011292D 0 0.00000 0.000001103160 48 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 164076 > 18921-53-4 > CCC[CH](NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1)C(=O)OC > 9078bfd8bec2defd $$$$ 164077 ROtclserve11150011292D 0 0.00000 0.000001103184 62 64 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 13 25 1 0 0 0 0 12 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 164077 > 2543-29-5 > C[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 > b49f2de5861e724f $$$$ 164078 ROtclserve11150011292D 0 0.00000 0.000001103209 62 64 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 2 0 0 0 0 12 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 164078 > O=C(CCNC(=O)OCC1=CC=CC=C1)N[CH](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 > 6b0f86f5e50bd76c $$$$ 164079 ROtclserve11150011292D 0 0.00000 0.000001103234 63 65 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 14 26 1 0 0 0 0 13 27 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 164079 > 91307-60-7 > C[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](CC2=CC=C(O)C=C2)C(=O)OCC3=CC=CC=C3 > f8e07ae0ff5ef819 $$$$ 164080 ROtclserve11150011292D 0 0.00000 0.000001103259 53 54 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 14 26 1 0 0 0 0 13 27 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 164080 > 17554-28-8 > COC(=O)[CH](CC1=CC=C(O)C=C1)NC(=O)[CH](C)NC(=O)OCC2=CC=CC=C2 > 1b820c757d5dc89e $$$$ 164081 ROtclserve11150011292D 0 0.00000 0.000001103284 45 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 14 23 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 164081 > 61058-48-8 > CC(C)[CH](NC(=O)CCNC(=O)OCC1=CC=CC=C1)C(O)=O > 95bfa78a41bf11f0 $$$$ 164082 ROtclserve11150011292D 0 0.00000 0.000001103307 48 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 23 2 0 0 0 0 12 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 164082 > 4864-38-4 > COC(=O)[CH](NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1)C(C)C > d87051f2580d6901 $$$$ 164083 ROtclserve11150011302D 0 0.00000 0.000001103332 58 59 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 9 18 2 0 0 0 0 2 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 164083 > 61058-46-6 > CC(C)[CH](NC(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 > 945c23832a43b512 $$$$ 164084 ROtclserve11150011302D 0 0.00000 0.000001103354 48 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 24 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 164084 > 33857-82-8 > COC(=O)[CH](NC(=O)CCNC(=O)OCC1=CC=CC=C1)C(C)C > c204f7b6dc72c2d4 $$$$ 164085 ROtclserve11150011302D 0 0.00000 0.000001103379 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 164085 > 2900-20-1 > CC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > e08b03f0bf2bc680 $$$$ 164086 ROtclserve11150011302D 0 0.00000 0.000001103401 32 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 164086 > 15030-72-5 > CC(C)(NC(=O)OCC1=CC=CC=C1)C(O)=O > 5fc2e1b8bbe0f433 $$$$ 164087 ROtclserve11150011302D 0 0.00000 0.000001103415 64 65 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 164087 > CC[CH](C)[CH](NC(=O)[CH](CC)NC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2 > a4d037bb7a6be917 $$$$ 164088 ROtclserve11150011302D 0 0.00000 0.000001103426 49 50 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.5684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2242 3.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 3.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 2.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7268 3.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5080 3.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1100 4.2091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 164088 > 78657-92-8 > CC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N2CCC[CH]2C(=O)OC > 148d9f4ab62fd0ad $$$$ 164089 ROtclserve11150011302D 0 0.00000 0.000001103443 66 68 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 164089 > CC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](CC2=CC=C(O)C=C2)C(=O)OCC3=CC=CC=C3 > 032c1b42a1bfb388 $$$$ 164090 ROtclserve11150011302D 0 0.00000 0.000001103468 61 62 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 164090 > CC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](C(C)C)C(=O)OCC2=CC=CC=C2 > 271bdd88a5c5531b $$$$ 164091 ROtclserve11150011302D 0 0.00000 0.000001103493 45 45 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 164091 > COC(=O)[CH](CCCNC(N)=N)NC(=O)OCC1=CC=CC=C1 > d30b3a7008eb59db $$$$ 164092 ROtclserve11150011302D 0 0.00000 0.000001103518 59 61 0 0 0 0 0 0 0 0 1 V2000 8.9282 3.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 14 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 164092 > 17278-95-4 > NC(=N)NCCC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2 > 5b4dc6f714ed80b4 $$$$ 164093 ROtclserve11150011302D 0 0.00000 0.000001103543 42 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 164093 > NC(=N)NCCC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > 842cb1e504a0eb4a $$$$ 164094 ROtclserve11150011302D 0 0.00000 0.00000120723 999-99-9 52 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9842 4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 4.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7573 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6042 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8312 2.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 164094 > 999-99-9 > CC(C)(C)OC(=O)C(CC(O)=O)NC(=O)OCC1=CC=CC=C1.OC(=O)C(Cl)Cl > 1edffeaccdb9cec4 $$$$ 164095 ROtclserve11150011302D 0 0.00000 0.000001103573 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 164095 > 962-51-6 > NC(=O)C[CH](NC(=O)OCC1=CC=CC=C1)C(N)=O > 79179fefc10a3bab $$$$ 164096 ROtclserve11150011302D 0 0.00000 0.000001103598 46 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 164096 > COC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 07bba655ae9a0a5a $$$$ 164097 ROtclserve11150011302D 0 0.00000 0.000001103623 55 57 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 24 33 2 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164097 > 3401-37-4 > [O-][N+](=O)C1=CC=C(OC(=O)[CH](CSCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C=C1 > 31f010ba201512aa $$$$ 164098 ROtclserve11150011302D 0 0.00000 0.000001103648 50 51 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 164098 > 55559-23-4 > OC(=O)CNC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 564e54fd699ea022 $$$$ 164099 ROtclserve11150011302D 0 0.00000 0.000001103673 51 52 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 164099 > 54784-69-9 > NC(=O)CNC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > c1b409e26d60129e $$$$ 164100 ROtclserve11150011302D 0 0.00000 0.000001103689 63 65 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 26 35 2 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 164100 > 2601-46-9 > O=C(CNC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3 > 844bf408b288bb19 $$$$ 164101 ROtclserve11150011302D 0 0.00000 0.000001103714 53 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 164101 > 73548-85-3 > COC(=O)CNC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 0550ebbaae35e437 $$$$ 164102 ROtclserve11150011302D 0 0.00000 0.000001103739 70 72 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 29 38 2 0 0 0 0 26 39 2 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 164102 > O=C(CNC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)NCC(=O)OCC3=CC=CC=C3 > a4cb4f42bca7b75a $$$$ 164103 ROtclserve11150011302D 0 0.00000 0.000001103764 60 61 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 26 33 2 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 164103 > COC(=O)CNC(=O)CNC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > fe9b9990792aba42 $$$$ 164104 ROtclserve11150011302D 0 0.00000 0.000001103789 62 63 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 164104 > 18830-14-3 > CC(C)C[CH](NC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(O)=O > fe188e71156019d7 $$$$ 164105 ROtclserve11150011302D 0 0.00000 0.000001103814 75 77 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 2 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 7 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 164105 > 77511-09-2 > CC(C)C[CH](NC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 > a592edc4af9a0af7 $$$$ 164106 ROtclserve11150011302D 0 0.00000 0.000001103838 65 66 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 164106 > 14433-08-0 > COC(=O)[CH](CC(C)C)NC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 9f078d0b82c8dac4 $$$$ 164107 ROtclserve11150011302D 0 0.00000 0.000001103862 77 80 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 25 34 2 0 0 0 0 16 35 2 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 M END > 164107 > OC1=CC=C(C[CH](NC(=O)[CH](CSCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C=C1 > cdea14910c032fb3 $$$$ 164108 ROtclserve11150011302D 0 0.00000 0.000001103887 67 69 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 13 35 2 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 164108 > 19519-00-7 > COC(=O)[CH](CC1=CC=C(O)C=C1)NC(=O)[CH](CSCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > f1dab572ef429bfa $$$$ 164109 ROtclserve11150011302D 0 0.00000 0.000001103912 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 6 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END > 164109 > 6102-56-3 > FC(F)(F)C1=C(NC(=O)C2=CC=C(Cl)C=C2)C=CC=C1 > 3d32876c346eede6 $$$$ 164110 ROtclserve11150011302D 0 0.00000 0.000001103915 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 17 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END > 164110 > FC(F)(F)C1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC=C1 > 046908eca185ad30 $$$$ 164111 ROtclserve11150011302D 0 0.00000 0.000001103920 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 164111 > 457-74-9 > CCC(=O)NC1=CC=C(F)C=C1 > 681ec0e7d5b4a770 $$$$ 164112 ROtclserve11150011302D 0 0.00000 0.000001103930 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 164112 > 76393-30-1 > FC1=C(NC(=O)NC2=C(Cl)C=CC=C2)C=CC=C1 > 42fcb7a6dd843f78 $$$$ 164113 ROtclserve11150011302D 0 0.00000 0.000001103932 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 164113 > CC(C)C1=CC=C(NC(=O)NC2=C(Cl)C=CC(=C2)Cl)C=C1 > 01fdc247b4d06268 $$$$ 164114 ROtclserve11150011302D 0 0.00000 0.000001103941 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 164114 > 39809-75-1 > ClC(Cl)(Cl)C(NC1=CC=CC=C1)NC2=CC=CC=C2 > 8feef7f6a84915d4 $$$$ 164115 ROtclserve11150011302D 0 0.00000 0.000001103946 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 164115 > CCOC1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC=C1 > bcbe3c960b64c2f0 $$$$ 164116 ROtclserve11150011302D 0 0.00000 0.000001103951 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164116 > COC1=C(NC(=O)NC2=C(F)C=CC=C2)C=CC=C1 > be738d0c1bc8ff35 $$$$ 164117 ROtclserve11150011302D 0 0.00000 0.000001103955 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164117 > COC1=C(NC(=O)NC2=CC=C(F)C=C2)C=CC=C1 > 4042ea840d0efef0 $$$$ 164118 ROtclserve11150011302D 0 0.00000 0.000001103957 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164118 > FC(F)(F)C1=CC=CC(=C1)NC(=O)NC2CCCCC2 > ca1beea6218d5414 $$$$ 164119 ROtclserve11150011302D 0 0.00000 0.000001103966 40 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 164119 > 52097-65-1 > CCCCCCCC(=O)NC1=CC=C(C)C=C1 > d95011e441ed019c $$$$ 164120 ROtclserve11150011302D 0 0.00000 0.000001103970 81 81 0 0 0 0 0 0 0 0 1 V2000 4.5981 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -9.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -10.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -10.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -10.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -10.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -9.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 8.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 8.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 8.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 164120 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)C(C)C > 891f4fea98637fb9 $$$$ 164121 ROtclserve11150011302D 0 0.00000 0.000001103988 74 74 0 0 0 0 0 0 0 0 2 V2000 6.3301 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164121 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=C(C=CC=C1)[N+]([O-])=O > 81b713b55883f793 $$$$ 164122 ROtclserve11150011302D 0 0.00000 0.000001103996 74 74 0 0 0 0 0 0 0 0 1 V2000 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > 164122 > CCCCCCCCCCCCCCCCCCNC(=O)OC1=CC(=C(Cl)C=C1)C > 7f9adfbbccc6dddc $$$$ 164123 ROtclserve11150011302D 0 0.00000 0.000001104001 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164123 > CC1=CC(=C(C)C=C1)NC(=O)NC2=C(Cl)C=CC=C2 > f40b173d453a931d $$$$ 164124 ROtclserve11150011302D 0 0.00000 0.000001104003 41 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 164124 > CCN(C(=O)NC1=CC=C(OC)C=C1)C2=C(C)C=CC=C2 > 72aa2a0bbe222558 $$$$ 164125 ROtclserve11150011302D 0 0.00000 0.000001104008 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 164125 > COC1=CC=C(NC(=O)NC2=C(Cl)C=CC(=C2)Cl)C=C1 > 654a02e4fdc116b0 $$$$ 164126 ROtclserve11150011302D 0 0.00000 0.000001104010 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164126 > COC1=CC=C(NC(=O)NC2=C(C)C=C(C)C=C2)C=C1 > 7c45bbabcf27fa16 $$$$ 164127 ROtclserve11150011302D 0 0.00000 0.000001104012 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 164127 > COC1=CC=C(NC(=O)NC2=CC(=CC=C2Cl)C(F)(F)F)C=C1 > 6a779f9753c2af01 $$$$ 164128 ROtclserve11150011302D 0 0.00000 0.000001104017 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 164128 > COC1=CC=C(NC(=O)OC2=CC(=C(Cl)C=C2)C)C=C1 > 6d858e43fb7d7d0a $$$$ 164129 ROtclserve11150011302D 0 0.00000 0.000001104022 41 43 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 164129 > COC1=CC=C(NC(=O)OC2=C(C=CC=C2)C3=CC=CC=C3)C=C1 > 5c64d821523e0c29 $$$$ 164130 ROtclserve11150011302D 0 0.00000 0.000001104025 52 54 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 164130 > 81577-25-5 > CCN(C(=O)C1=CC=C(C=C1)C(=O)N(CC)C2=CC=CC=C2)C3=CC=CC=C3 > df2a2e25c3e04ce3 $$$$ 164131 ROtclserve11150011302D 0 0.00000 0.000001104033 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 164131 > FC1=C(NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(F)C=CC=C3)C=CC=C1 > e0f4641b49248cd0 $$$$ 164132 ROtclserve11150011302D 0 0.00000 0.000001104039 46 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 2 0 0 0 0 10 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 8 32 1 0 0 0 0 6 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 16 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 M END > 164132 > FC(F)(F)C1=C(NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3)C(F)(F)F)C=CC=C1 > 3c9f530757d95931 $$$$ 164133 ROtclserve11150011302D 0 0.00000 0.000001104045 46 48 0 0 0 0 0 0 0 0 1 V2000 9.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 21 30 1 0 0 0 0 17 31 1 0 0 0 0 31 32 2 0 0 0 0 14 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 M END > 164133 > FC(F)(F)C1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)C(F)(F)F > 11d47102ad1e84ed $$$$ 164134 ROtclserve11150011302D 0 0.00000 0.000001104053 58 60 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 13 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 164134 > CC(C)N(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)C(=O)N(C(C)C)C3=CC=CC=C3 > 9369a8bc57bf5bc4 $$$$ 164135 ROtclserve11150011302D 0 0.00000 0.000001104058 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 2 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 164135 > OC(=O)[CH]1CCCC[CH]1C(=O)NC2=C(C=CC=C2)C(F)(F)F > 531c34b4866e6cc5 $$$$ 164136 ROtclserve11150011302D 0 0.00000 0.000001104069 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 2 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 164136 > OC(=O)[CH]1CCCC[CH]1C(=O)NC2=CC(=CC=C2)C(F)(F)F > 9699928cdb691773 $$$$ 164137 ROtclserve11150011302D 0 0.00000 0.000001104089 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164137 > OC(=O)[CH]1CCCC[CH]1C(=O)NC2=CC=C(Cl)C=C2 > 134511aca3168eb3 $$$$ 164138 ROtclserve11150011302D 0 0.00000 0.000001104113 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164138 > OC(=O)[CH]1CCCC[CH]1C(=O)NC2=CC=C(F)C=C2 > 133b76e9ac583789 $$$$ 164139 ROtclserve11150011302D 0 0.00000 0.000001104138 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164139 > 82744-90-9 > CCN(C(=O)NC1=CC(=CC=C1)Cl)C2=CC=CC=C2 > ab383d01bb6b7355 $$$$ 164140 ROtclserve11150011302D 0 0.00000 0.000001104145 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 164140 > 13142-25-1 > ClC1=CC=CC(=C1)NC(=O)NC2=C(Cl)C=CC(=C2)Cl > 94ecf2e885e9b42b $$$$ 164141 ROtclserve11150011302D 0 0.00000 0.000001104146 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164141 > CCN(C(=O)NC1=CC(=CC=C1)Cl)C2=C(C)C=CC=C2 > 41b0a6fcc003f8b2 $$$$ 164142 ROtclserve11150011302D 0 0.00000 0.000001104156 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 164142 > FC1=C(NC(=O)NC2=CC=C(Cl)C=C2)C=CC=C1 > d296635ecd3ff0c0 $$$$ 164143 ROtclserve11150011302D 0 0.00000 0.000001104159 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 164143 > 404-51-3 > FC1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 > 897b86fe0eed13d1 $$$$ 164144 ROtclserve11150011302D 0 0.00000 0.000001104161 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164144 > 82744-96-5 > CCN(C(=O)NC1=CC=C(Cl)C=C1)C2=CC=CC=C2 > dbbfad7ccc7b59ff $$$$ 164145 ROtclserve11150011302D 0 0.00000 0.000001104165 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164145 > CCN(C(=O)NC1=CC=C(Cl)C=C1)C2=C(C)C=CC=C2 > c039f091de7c8d08 $$$$ 164146 ROtclserve11150011302D 0 0.00000 0.000001104172 20 20 0 0 0 0 0 0 0 0 1 V2000 4.3479 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -1.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -0.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > 164146 > 3956-49-8 > CC1=NNC(C)(C)C1 > 7a56fd6d65391420 $$$$ 164147 ROtclserve11150011302D 0 0.00000 0.000001104173 36 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164147 > 87931-27-9 > CC(C)NC(=O)N(C(C)C)C1=CC=CC=C1 > 409cfbab2c62fdfd $$$$ 164148 ROtclserve11150011302D 0 0.00000 0.000001104181 35 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 164148 > COC1=CC(=C(NC(=O)NC(C)C)C=C1Cl)OC > f5f1ff6ae06ae3c7 $$$$ 164149 ROtclserve11150011302D 0 0.00000 0.000001104188 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164149 > CC(C)NC(=O)NC1=C(C)C=C(C)C=C1 > 5d2d31afabaf971f $$$$ 164150 ROtclserve11150011302D 0 0.00000 0.000001104193 40 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 14 23 2 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 164150 > FC1=CC=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC=C(F)C=C3)C=C1 > 29dd081f137807c9 $$$$ 164151 ROtclserve11150011302D 0 0.00000 0.000001104205 40 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 164151 > FC1=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(F)C=CC=C3)C=CC=C1 > d0c0cdf10f09b637 $$$$ 164152 ROtclserve11150011302D 0 0.00000 0.000001104213 46 48 0 0 0 0 0 0 0 0 1 V2000 12.3923 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 14 26 2 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 11 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 9 32 2 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 M END > 164152 > FC(F)(F)C1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC(=CC=C3)C(F)(F)F > e8a0fe88a9c56ac4 $$$$ 164153 ROtclserve11150011302D 0 0.00000 0.000001104224 46 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 17 29 2 0 0 0 0 16 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 14 32 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 M END > 164153 > FC(F)(F)C1=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C=CC=C3)C(F)(F)F)C=CC=C1 > df190413095ef96f $$$$ 164154 ROtclserve11150011302D 0 0.00000 0.000001104235 58 60 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 16 27 2 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 13 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 164154 > CCN(C(=O)C1=CC(=CC=C1)C(=O)N(CC)C2=C(C)C=CC=C2)C3=C(C)C=CC=C3 > b43760f1c14072f7 $$$$ 164155 ROtclserve11150011302D 0 0.00000 0.000001104244 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 164155 > CC1=CC(=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C)C=C(C)C=C3)C=C1)C > 9377837040fe5cb0 $$$$ 164156 ROtclserve11150011302D 0 0.00000 0.000001104248 46 48 0 0 0 0 0 0 0 0 1 V2000 5.5981 -2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -3.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -6.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -3.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -5.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -5.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 17 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 15 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 M END > 164156 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC(=CC=C3Cl)C(F)(F)F > 8557aa4cccba0ac8 $$$$ 164157 ROtclserve11150011302D 0 0.00000 0.000001104260 64 70 0 0 0 0 0 0 0 0 1 V2000 3.6613 0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -1.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -3.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -3.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -3.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 0.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 -1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 0.4281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9620 1.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9402 1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4402 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7710 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0776 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0948 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7918 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4622 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5863 3.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 3.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 1.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -3.7173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -3.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 -1.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -0.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 -2.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 -1.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -3.8065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 -3.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -3.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6574 -1.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2841 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3987 -0.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8718 1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8209 2.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 3.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1138 3.7214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9530 3.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 2.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8778 1.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 22 33 1 0 0 0 0 18 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 16 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 17 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 164157 > O=C(N1C2=C(CCCC2)C3=CC=CC=C13)C4=CC(=CC=C4)C(=O)N5C6=C(CCCC6)C7=C5C=CC=C7 > bcd267daf9ecb438 $$$$ 164158 ROtclserve11150011302D 0 0.00000 0.000001104276 41 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 164158 > 53693-58-6 > O=C(NC1=CC=CC=C1)N(CC2=CC=CC=C2)C3=CC=CC=C3 > d5c4471d233fd08f $$$$ 164159 ROtclserve11150011302D 0 0.00000 0.000001104284 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164159 > 4559-91-5 > CCN(C(=O)NC1=CC=CC=C1)C2=C(C)C=CC=C2 > bef3d01b43c27fd9 $$$$ 164160 ROtclserve11150011302D 0 0.00000 0.000001104289 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 164160 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)NC2=CC=CC=C2 > 9fa0aa2cf842ecc7 $$$$ 164161 ROtclserve11150011302D 0 0.00000 0.000001104292 43 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 164161 > CCN(C(=O)NC1=C2C=CC=CC2=CC=C1)C3=C(C)C=CC=C3 > 7930790fa93f3871 $$$$ 164162 ROtclserve11150011302D 0 0.00000 0.000001104307 37 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 164162 > 13256-82-1 > CC1=CC=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > 4da08d956b4438ae $$$$ 164163 ROtclserve11150011302D 0 0.00000 0.000001104309 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164163 > CC1=CC(=C(C)C=C1)NC(=O)NC2=C3C=CC=CC3=CC=C2 > 05afa32e2ad1cc5d $$$$ 164164 ROtclserve11150011302D 0 0.00000 0.000001104311 43 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 164164 > CC(C)N(C(=O)NC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3 > 0ca898e6586bde58 $$$$ 164165 ROtclserve11150011302D 0 0.00000 0.000001104317 34 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 164165 > 13257-14-2 > ClC1=CC=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > 0b77c00beb0c7fd1 $$$$ 164166 ROtclserve11150011302D 0 0.00000 0.000001104319 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164166 > 13256-69-4 > CC1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > 12c0d64eab32373c $$$$ 164167 ROtclserve11150011302D 0 0.00000 0.000001104320 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 164167 > 13208-68-9 > ClC1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > b33b9cc214b0c8b1 $$$$ 164168 ROtclserve11150011302D 0 0.00000 0.000001104321 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 164168 > ClC1=C(NC(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3)C=CC=C1 > c88bac1fb0f2ff81 $$$$ 164169 ROtclserve11150011302D 0 0.00000 0.000001104331 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164169 > CC(C)N(C(=O)NC1=C(Cl)C=CC=C1)C2=CC=CC=C2 > 810b990267f7e5f1 $$$$ 164170 ROtclserve11150011302D 0 0.00000 0.000001104334 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164170 > 18168-00-8 > CC(C)NC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2 > 91edd7754ed914ef $$$$ 164171 ROtclserve11150011302D 0 0.00000 0.000001104346 39 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 164171 > CCCCNC(=O)NC1=C(C)C=C(C)C(=C1)C > 9efe9160981d037c $$$$ 164172 ROtclserve11150011302D 0 0.00000 0.000001104361 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164172 > 39143-71-0 > CCCCNC(=O)NC1=C(C)C=CC=C1C > 17ee201aa50b0c53 $$$$ 164173 ROtclserve11150011302D 0 0.00000 0.000001104377 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164173 > CCC1=C(NC(=O)NC2=CC=C(OC)C=C2)C=CC=C1 > 65c3c23eab0eac7d $$$$ 164174 ROtclserve11150011302D 0 0.00000 0.000001104382 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164174 > CCC1=CC=C(NC(=O)NC2=CC=C(OC)C=C2)C=C1 > fcf57b97463b7b0b $$$$ 164175 ROtclserve11150011302D 0 0.00000 0.000001104391 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164175 > COC1=CC=C(NC(=O)NC2=C(C)C(=CC=C2)C)C=C1 > 79d71628c3e1691b $$$$ 164176 ROtclserve11150011302D 0 0.00000 0.000001104394 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164176 > COC1=CC=C(NC(=O)NC2=C(C)C=CC=C2C)C=C1 > b64b85bedefc4dfd $$$$ 164177 ROtclserve11150011302D 0 0.00000 0.000001104397 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164177 > COC1=CC=C(NC(=O)NC2=C(C)C=CC(=C2)C)C=C1 > 2192ea5d45b7c31f $$$$ 164178 ROtclserve11150011302D 0 0.00000 0.000001104398 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164178 > COC1=CC=C(NC(=O)NC2=CC(=C(C)C=C2)C)C=C1 > e61be5cf86ebefc2 $$$$ 164179 ROtclserve11150011302D 0 0.00000 0.000001104403 41 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 164179 > COC1=CC=C(NC(=O)NC2=C(C)C=C(C)C=C2C)C=C1 > 88254b7132e4e765 $$$$ 164180 ROtclserve11150011302D 0 0.00000 0.000001104406 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164180 > CCC1=C(NC(=O)NC2=C(OC)C=CC=C2)C=CC=C1 > 4b1a909b1aba17a5 $$$$ 164181 ROtclserve11150011302D 0 0.00000 0.000001104415 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164181 > 76393-39-0 > CCC1=CC=C(NC(=O)NC2=C(OC)C=CC=C2)C=C1 > ecbea8f3f2bd2741 $$$$ 164182 ROtclserve11150011302D 0 0.00000 0.000001104423 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164182 > COC1=C(NC(=O)NC2=C(C)C(=CC=C2)C)C=CC=C1 > 4808d50f5e9954db $$$$ 164183 ROtclserve11150011302D 0 0.00000 0.000001104426 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164183 > COC1=C(NC(=O)NC2=C(C)C=CC=C2C)C=CC=C1 > f7a2fbb23180087a $$$$ 164184 ROtclserve11150011302D 0 0.00000 0.000001104430 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164184 > COC1=C(NC(=O)NC2=C(C)C=CC(=C2)C)C=CC=C1 > ea1d7f1f6165b0f0 $$$$ 164185 ROtclserve11150011302D 0 0.00000 0.000001104434 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164185 > COC1=C(NC(=O)NC2=CC(=C(C)C=C2)C)C=CC=C1 > b5588a1b73d24058 $$$$ 164186 ROtclserve11150011302D 0 0.00000 0.000001104439 41 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 164186 > COC1=C(NC(=O)NC2=C(C)C=C(C)C=C2C)C=CC=C1 > d73dae2a3fc935bc $$$$ 164187 ROtclserve11150011302D 0 0.00000 0.000001104441 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164187 > CCC1=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=CC=C1 > 76015a56f8bff29a $$$$ 164188 ROtclserve11150011302D 0 0.00000 0.000001104450 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164188 > CCC1=CC=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > da15647db1346756 $$$$ 164189 ROtclserve11150011302D 0 0.00000 0.000001104458 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164189 > CC1=CC=CC(=C1C)NC(=O)NC2=C3C=CC=CC3=CC=C2 > 5854f8e97adbb3ed $$$$ 164190 ROtclserve11150011302D 0 0.00000 0.000001104461 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164190 > CC1=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C(=CC=C1)C > 57d4af04e382023a $$$$ 164191 ROtclserve11150011302D 0 0.00000 0.000001104463 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164191 > 13256-83-2 > CC1=CC(=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1)C > 9409184fc19116aa $$$$ 164192 ROtclserve11150011302D 0 0.00000 0.000001104465 43 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 164192 > CC1=CC(=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C(=C1)C)C > 7484d104306569cd $$$$ 164193 ROtclserve11150011302D 0 0.00000 0.000001104469 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164193 > CCC1=C(NC(=O)NC2=CC=C(Cl)C=C2)C=CC=C1 > ede799d92a3eb78b $$$$ 164194 ROtclserve11150011302D 0 0.00000 0.000001104472 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164194 > CCC1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 > 27e736d76b27e1ed $$$$ 164195 ROtclserve11150011302D 0 0.00000 0.000001104488 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164195 > CC1=CC=CC(=C1C)NC(=O)NC2=CC=C(Cl)C=C2 > e23341cd483154c0 $$$$ 164196 ROtclserve11150011302D 0 0.00000 0.000001104490 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164196 > CC1=CC(=C(C)C=C1)NC(=O)NC2=CC=C(Cl)C=C2 > b5e1a3e4d380dfe5 $$$$ 164197 ROtclserve11150011302D 0 0.00000 0.000001104492 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164197 > CC1=CC=CC(=C1NC(=O)NC2=CC=C(Cl)C=C2)C > bc2b90aa04e2faef $$$$ 164198 ROtclserve11150011302D 0 0.00000 0.000001104494 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164198 > CC1=CC(=C(NC(=O)NC2=CC=C(Cl)C=C2)C(=C1)C)C > 810e797bad482041 $$$$ 164199 ROtclserve11150011302D 0 0.00000 0.000001104496 60 60 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 164199 > CCCCCCCCCCCCNC(=O)NC1=CC=C(CC)C=C1 > 45c0e540ef922783 $$$$ 164200 ROtclserve11150011302D 0 0.00000 0.000001104506 60 60 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 164200 > CCCCCCCCCCCCNC(=O)NC1=C(C)C(=CC=C1)C > 3ed11679f13bcbe5 $$$$ 164201 ROtclserve11150011302D 0 0.00000 0.000001104516 60 60 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 164201 > CCCCCCCCCCCCNC(=O)NC1=C(C)C=CC(=C1)C > 3d8f37ac755cf09d $$$$ 164202 ROtclserve11150011302D 0 0.00000 0.000001104530 60 60 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 164202 > CCCCCCCCCCCCNC(=O)NC1=C(C)C=C(C)C=C1 > 39217ee62db65271 $$$$ 164203 ROtclserve11150011302D 0 0.00000 0.000001104544 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 164203 > 4575-37-5 > CCC1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1 > bf43c7a74d97abd2 $$$$ 164204 ROtclserve11150011302D 0 0.00000 0.000001104549 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 164204 > CCC1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1 > 61636a8e3751bfb7 $$$$ 164205 ROtclserve11150011302D 0 0.00000 0.000001104560 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 164205 > 13114-76-6 > CC1=CC=CC(=C1C)NC(=O)NC2=CC=CC=C2 > 1f3cd12ede5b8494 $$$$ 164206 ROtclserve11150011302D 0 0.00000 0.000001104561 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 164206 > 39128-25-1 > CC1=CC(=C(C)C=C1)NC(=O)NC2=CC=CC=C2 > b1cd07b3b2d04c21 $$$$ 164207 ROtclserve11150011302D 0 0.00000 0.000001104562 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164207 > 2904-67-8 > CC1=CC(=C(NC(=O)NC2=CC=CC=C2)C(=C1)C)C > 4a31338e4d4252a4 $$$$ 164208 ROtclserve11150011302D 0 0.00000 0.000001104563 36 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164208 > CCCCNC(=O)NC1=C(CC)C=CC=C1 > fd43dcdd2e6c1c30 $$$$ 164209 ROtclserve11150011302D 0 0.00000 0.000001104588 36 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164209 > CCCCNC(=O)NC1=CC=C(CC)C=C1 > 138c949545c31431 $$$$ 164210 ROtclserve11150011302D 0 0.00000 0.000001104613 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164210 > CCCCNC(=O)NC1=C(C)C(=CC=C1)C > d130147877b266f4 $$$$ 164211 ROtclserve11150011302D 0 0.00000 0.000001104628 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164211 > CCCCNC(=O)NC1=C(C)C=CC(=C1)C > 2d961aec4863b44f $$$$ 164212 ROtclserve11150011302D 0 0.00000 0.000001104644 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164212 > CCC1=CC=C(NC(=O)NC2=CC(=CC=C2)Cl)C=C1 > e5c6ce0a69c6f7d5 $$$$ 164213 ROtclserve11150011302D 0 0.00000 0.000001104656 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164213 > CC1=CC=CC(=C1C)NC(=O)NC2=CC(=CC=C2)Cl > 3c5d45852f270aa9 $$$$ 164214 ROtclserve11150011302D 0 0.00000 0.000001104657 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164214 > CC1=CC(=C(C)C=C1)NC(=O)NC2=CC(=CC=C2)Cl > 6db5c54e42cb7ccd $$$$ 164215 ROtclserve11150011302D 0 0.00000 0.000001104660 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164215 > CC1=CC(=C(NC(=O)NC2=CC(=CC=C2)Cl)C(=C1)C)C > 0cea78d3cb32c90f $$$$ 164216 ROtclserve11150011302D 0 0.00000 0.000001104663 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164216 > 78971-65-0 > CC1=CC=CC(=C1NC(=O)NC2=CC(=CC=C2)Cl)C > 98bf26b7b59921b2 $$$$ 164217 ROtclserve11150011302D 0 0.00000 0.000001104666 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164217 > 13208-29-2 > CC1=C(C)C=C(NC(=O)NC2=CC(=CC=C2)Cl)C=C1 > e76f2a4b1b64a308 $$$$ 164218 ROtclserve11150011302D 0 0.00000 0.000001104668 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164218 > CC1=C(C=CC(=C1)OC(=O)NC2=CC(=CC=C2)Cl)[N+]([O-])=O > d4cedfeefadb9617 $$$$ 164219 ROtclserve11150011302D 0 0.00000 0.000001104677 33 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164219 > CCC1=C(NC(=O)NC(C)C)C=CC=C1 > 2893914e56512688 $$$$ 164220 ROtclserve11150011302D 0 0.00000 0.000001104700 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164220 > CCC1=CC=C(NC(=O)NC(C)C)C=C1 > 636ca6daf88d98d6 $$$$ 164221 ROtclserve11150011302D 0 0.00000 0.000001104720 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164221 > CC(C)NC(=O)NC1=C(C)C(=CC=C1)C > 1846f925d016e64d $$$$ 164222 ROtclserve11150011302D 0 0.00000 0.000001104727 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164222 > CC(C)NC(=O)NC1=C(C)C=CC(=C1)C > 420bc3e969c0498d $$$$ 164223 ROtclserve11150011302D 0 0.00000 0.000001104733 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164223 > CC(C)NC(=O)NC1=C(C)C=C(C)C=C1C > 203d2dcc2b1cfb68 $$$$ 164224 ROtclserve11150011302D 0 0.00000 0.000001104738 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164224 > 20922-76-3 > CC(C)NC(=O)NC1=C(C)C=CC=C1C > 2fd32df53da212d5 $$$$ 164225 ROtclserve11150011302D 0 0.00000 0.000001104743 37 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164225 > CCC1=C(NC(=O)NC2=C(C)C=CC=C2)C=CC=C1 > 8cf96e9582c4c197 $$$$ 164226 ROtclserve11150011302D 0 0.00000 0.000001104748 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164226 > CCC1=CC=C(NC(=O)NC2=C(C)C=CC=C2)C=C1 > 28f18bbbc82cc755 $$$$ 164227 ROtclserve11150011302D 0 0.00000 0.000001104759 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164227 > CC1=CC=CC(=C1C)NC(=O)NC2=C(C)C=CC=C2 > 82138c9379f5d643 $$$$ 164228 ROtclserve11150011302D 0 0.00000 0.000001104760 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164228 > CC1=CC(=C(C)C=C1)NC(=O)NC2=C(C)C=CC=C2 > 5200a7a3c88db714 $$$$ 164229 ROtclserve11150011302D 0 0.00000 0.000001104761 40 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 164229 > CC1=CC(=C(NC(=O)NC2=C(C)C=CC=C2)C(=C1)C)C > 95658ab44b6c6c89 $$$$ 164230 ROtclserve11150011302D 0 0.00000 0.000001104762 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164230 > 13143-17-4 > CC1=CC(=C(NC(=O)NC2=C(C)C=CC=C2)C=C1)C > b7f17860b089123d $$$$ 164231 ROtclserve11150011302D 0 0.00000 0.000001104763 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 164231 > CC1=C(NC(=O)NC2=C(F)C=CC=C2)C=CC=C1 > d169255f5b809f7d $$$$ 164232 ROtclserve11150011302D 0 0.00000 0.000001104765 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164232 > CC1=CC(=C(C)C=C1)NC(=O)C2=C(Cl)C=CC=C2 > 57440884e894eb30 $$$$ 164233 ROtclserve11150011302D 0 0.00000 0.000001104767 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164233 > CCC1=CC=C(NC(=O)C2=C(Cl)C=CC=C2)C=C1 > 19e330b351224105 $$$$ 164234 ROtclserve11150011302D 0 0.00000 0.000001104784 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164234 > CCC1=C(NC(=O)C2=C(Cl)C=CC=C2)C=CC=C1 > 819860b1b13e85c4 $$$$ 164235 ROtclserve11150011302D 0 0.00000 0.000001104793 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164235 > CC1=CC=CC(=C1C)NC(=O)C2=C(Cl)C=CC=C2 > 5c90c3e8b981ee92 $$$$ 164236 ROtclserve11150011302D 0 0.00000 0.000001104794 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164236 > 93010-74-3 > CC1=CC(=C(NC(=O)C2=C(Cl)C=CC=C2)C(=C1)C)C > 6ed17b70ca982a43 $$$$ 164237 ROtclserve11150011302D 0 0.00000 0.000001104797 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164237 > CC1=C(C)C=C(NC(=O)C2=C(Cl)C=CC=C2)C=C1 > c4e1e0cfb19e5a93 $$$$ 164238 ROtclserve11150011302D 0 0.00000 0.000001104801 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164238 > CC1=CC=CC(=C1NC(=O)C2=C(Cl)C=CC=C2)C > f8ce4097e095a91e $$$$ 164239 ROtclserve11150011302D 0 0.00000 0.000001104803 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164239 > CC1=CC(=C(NC(=O)C2=C(Cl)C=CC=C2)C=C1)C > 33f7a515b1a317c9 $$$$ 164240 ROtclserve11150011302D 0 0.00000 0.000001104805 38 41 0 0 0 0 0 0 0 0 1 V2000 3.6613 1.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -1.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -1.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.6618 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -2.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -3.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 -0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -0.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 -1.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 -0.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 -2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 3.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 2.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 0.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 0.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 164240 > ClC1=C(C=CC=C1)C(=O)N2C3=C(CCCC3)C4=CC=CC=C24 > 320fc37671eb27c3 $$$$ 164241 ROtclserve11150011302D 0 0.00000 0.000001104809 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END > 164241 > 56661-39-3 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)C2=C(Cl)C=CC=C2 > d9a45733e07ba0b0 $$$$ 164242 ROtclserve11150011302D 0 0.00000 0.000001104815 43 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 164242 > CCCCCCCC(=O)NC1=C(C)C=CC(=C1)C > afae84b871b05080 $$$$ 164243 ROtclserve11150011302D 0 0.00000 0.000001104823 43 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 164243 > CCCCCCCC(=O)NC1=CC=C(CC)C=C1 > c0bdc62f48b833da $$$$ 164244 ROtclserve11150011302D 0 0.00000 0.000001104829 43 43 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 164244 > CCCCCCCC(=O)NC1=C(CC)C=CC=C1 > 5f54c47fe84c323c $$$$ 164245 ROtclserve11150011302D 0 0.00000 0.000001104836 43 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 164245 > CCCCCCCC(=O)NC1=C(C)C(=CC=C1)C > b7de019039d34923 $$$$ 164246 ROtclserve11150011302D 0 0.00000 0.000001104844 46 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > 164246 > CCCCCCCC(=O)NC1=C(C)C=C(C)C=C1C > 81e648d8936da4b2 $$$$ 164247 ROtclserve11150011302D 0 0.00000 0.000001104858 40 40 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -4.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 164247 > 4456-59-1 > CCCCCCCC(=O)NC1=CC(=CC=C1Cl)C(F)(F)F > ffffa72824277a22 $$$$ 164248 ROtclserve11150011302D 0 0.00000 0.000001104864 43 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 164248 > CCCCCCCC(=O)NC1=C(C)C=CC=C1C > 27b47bc75d15851b $$$$ 164249 ROtclserve11150011302D 0 0.00000 0.000001104877 43 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 164249 > CCCCCCCC(=O)NC1=C(C)C=C(C)C=C1 > 899a9a8892333e96 $$$$ 164250 ROtclserve11150011302D 0 0.00000 0.000001104884 43 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 164250 > CCCCCCCC(=O)NC1=CC(=C(C)C=C1)C > bfd1133adf83a86d $$$$ 164251 ROtclserve11150011302D 0 0.00000 0.000001104890 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164251 > CC1=CC(=C(C)C=C1)NC(=O)C2=CC(=CC=C2)Cl > f1d61d2a33a90dc7 $$$$ 164252 ROtclserve11150011302D 0 0.00000 0.000001104893 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164252 > CCC1=CC=C(NC(=O)C2=CC(=CC=C2)Cl)C=C1 > eb9283e4d9725ba2 $$$$ 164253 ROtclserve11150011302D 0 0.00000 0.000001104913 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164253 > CCC1=C(NC(=O)C2=CC(=CC=C2)Cl)C=CC=C1 > a75c47ce512c2702 $$$$ 164254 ROtclserve11150011302D 0 0.00000 0.000001104923 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164254 > CC1=CC=CC(=C1C)NC(=O)C2=CC(=CC=C2)Cl > 64521d117a323a4b $$$$ 164255 ROtclserve11150011302D 0 0.00000 0.000001104926 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164255 > 93010-75-4 > CC1=CC(=C(NC(=O)C2=CC(=CC=C2)Cl)C(=C1)C)C > ba83705910daddb9 $$$$ 164256 ROtclserve11150011302D 0 0.00000 0.000001104930 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 16 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END > 164256 > 3821-41-8 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)C2=CC(=CC=C2)Cl > 5f6c50fea81043f8 $$$$ 164257 ROtclserve11150011302D 0 0.00000 0.000001104938 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164257 > CC1=CC=CC(=C1NC(=O)C2=CC(=CC=C2)Cl)C > 61e04ac7c02ab63a $$$$ 164258 ROtclserve11150011302D 0 0.00000 0.000001104941 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164258 > CC1=CC(=C(NC(=O)C2=CC(=CC=C2)Cl)C=C1)C > 85548ca31fb6feb6 $$$$ 164259 ROtclserve11150011302D 0 0.00000 0.000001104944 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 164259 > 33489-31-5 > FC1=CC=C(NC(=O)C2=CC(=CC=C2)Cl)C=C1 > c4f1f5347236e854 $$$$ 164260 ROtclserve11150011302D 0 0.00000 0.000001104947 26 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 164260 > FC1=C(NC(=O)C2=CC(=CC=C2)Cl)C=CC=C1 > 019c8cf3f74b8ab2 $$$$ 164261 ROtclserve11150011302D 0 0.00000 0.000001104952 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END > 164261 > 4496-57-5 > FC(F)(F)C1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)Cl > ea2c3a3c2a109d6d $$$$ 164262 ROtclserve11150011302D 0 0.00000 0.000001104960 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END > 164262 > 3830-64-6 > FC(F)(F)C1=C(NC(=O)C2=CC(=CC=C2)Cl)C=CC=C1 > acf23c94fae0b519 $$$$ 164263 ROtclserve11150011302D 0 0.00000 0.000001104966 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164263 > 17332-48-8 > CC1=C(C)C=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1 > f96a7d75e67fcb4b $$$$ 164264 ROtclserve11150011302D 0 0.00000 0.000001104970 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164264 > 17332-33-1 > CCC1=CC=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1 > 3743c0aef0cc616e $$$$ 164265 ROtclserve11150011302D 0 0.00000 0.000001104990 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M END > 164265 > 24063-30-7 > OC(=O)C1=C(C=CC=C1)C(=O)NC2=CC(=CC=C2Cl)C(F)(F)F > a4043e6d658d83e7 $$$$ 164266 ROtclserve11150011302D 0 0.00000 0.000001104995 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164266 > 19368-16-2 > CC1=CC(=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1)C > c8164627fdfd78ec $$$$ 164267 ROtclserve11150011302D 0 0.00000 0.000001105001 78 78 0 0 0 0 0 0 0 0 1 V2000 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 164267 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=C(C)C=C1)C > 046e361ea1090fac $$$$ 164268 ROtclserve11150011302D 0 0.00000 0.000001105026 78 78 0 0 0 0 0 0 0 0 1 V2000 4.5981 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -9.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -9.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -9.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -10.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -10.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 8.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 8.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 8.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 164268 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(CC)C=C1 > a92b5daf65aa7fe6 $$$$ 164269 ROtclserve11150011302D 0 0.00000 0.000001105039 78 78 0 0 0 0 0 0 0 0 1 V2000 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 164269 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=C(C)C=C(C)C=C1 > a4d53165f08d963b $$$$ 164270 ROtclserve11150011302D 0 0.00000 0.000001105049 78 78 0 0 0 0 0 0 0 0 1 V2000 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -9.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -9.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -8.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 164270 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=C(C)C=CC(=C1)C > aba68b751cdbb073 $$$$ 164271 ROtclserve11150011302D 0 0.00000 0.000001105063 78 78 0 0 0 0 0 0 0 0 1 V2000 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -8.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 164271 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=C(C)C(=CC=C1)C > 9a33e366deb2642c $$$$ 164272 ROtclserve11150011302D 0 0.00000 0.000001105074 81 81 0 0 0 0 0 0 0 0 1 V2000 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 164272 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=C(C)C=C(C)C=C1C > db5c1704d8b6b3d1 $$$$ 164273 ROtclserve11150011302D 0 0.00000 0.000001105093 78 78 0 0 0 0 0 0 0 0 1 V2000 6.3301 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -6.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 164273 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=C(CC)C=CC=C1 > c658b616eb58889e $$$$ 164274 ROtclserve11150011302D 0 0.00000 0.000001105118 75 75 0 0 0 0 0 0 0 0 1 V2000 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 164274 > 38428-70-5 > CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C)C=C1 > c2bbd8cf99da7e40 $$$$ 164275 ROtclserve11150011302D 0 0.00000 0.000001105128 81 81 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 164275 > CCCCCCCCCCCCCCCCCCNC(=O)N(CC)C1=C(C)C=CC=C1 > be245d6662119823 $$$$ 164276 ROtclserve11150011302D 0 0.00000 0.000001105142 78 78 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 164276 > CCCCCCCCCCCCCCCCCCNC(=O)N(CC)C1=CC=CC=C1 > 1eafde02a0ded481 $$$$ 164277 ROtclserve11150011302D 0 0.00000 0.000001105148 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 18 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 M END > 164277 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)C2=C(Cl)C=C(Cl)C=C2 > 62651f2cf868edb4 $$$$ 164278 ROtclserve11150011302D 0 0.00000 0.000001105153 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164278 > 32212-44-5 > CC1=CC=CC(=C1NC(=O)C2=C(Cl)C=C(Cl)C=C2)C > d7f39bf4d6d25f1d $$$$ 164279 ROtclserve11150011302D 0 0.00000 0.000001105155 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164279 > CC1=CC=CC(=C1C)NC(=O)C2=C(Cl)C=C(Cl)C=C2 > 6de98728139c9b57 $$$$ 164280 ROtclserve11150011302D 0 0.00000 0.000001105156 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164280 > CCN(C(=O)C1=C(Cl)C=C(Cl)C=C1)C2=C(C)C=CC=C2 > a619baa1e735f3bb $$$$ 164281 ROtclserve11150011302D 0 0.00000 0.000001105161 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 164281 > CC1=C(Cl)C=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=C1 > 7ba0661d4b5dcd76 $$$$ 164282 ROtclserve11150011302D 0 0.00000 0.000001105164 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 164282 > CC1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC=C1Cl > 5eb397d7e1c504e4 $$$$ 164283 ROtclserve11150011302D 0 0.00000 0.000001105165 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 164283 > CC1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC(=C1)Cl > d5abe7ebf1710446 $$$$ 164284 ROtclserve11150011302D 0 0.00000 0.000001105167 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 164284 > CC1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=C(Cl)C=C1 > 07d20912cd7c9155 $$$$ 164285 ROtclserve11150011302D 0 0.00000 0.000001105168 30 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 164285 > COC1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=C(Cl)C=C1 > 9bf2e0a62592c3a1 $$$$ 164286 ROtclserve11150011302D 0 0.00000 0.000001105171 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164286 > COC1=CC=C(NC(=O)NC2=CC(=C(C)C=C2)Cl)C=C1 > d0dd39f95d42e728 $$$$ 164287 ROtclserve11150011302D 0 0.00000 0.000001105174 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164287 > COC1=CC=C(NC(=O)NC2=C(C)C(=CC=C2)Cl)C=C1 > 580b8b2f120cfd5c $$$$ 164288 ROtclserve11150011302D 0 0.00000 0.000001105175 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164288 > COC1=CC=C(NC(=O)NC2=C(C)C=C(Cl)C=C2)C=C1 > f64799cfca726b8c $$$$ 164289 ROtclserve11150011302D 0 0.00000 0.000001105176 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 164289 > COC1=CC=C(NC(=O)NC2=C(OC)C=CC(=C2)Cl)C=C1 > 5debc8bceee33aa6 $$$$ 164290 ROtclserve11150011302D 0 0.00000 0.000001105179 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164290 > 13142-65-9 > CC1=C(Cl)C=C(NC(=O)NC2=CC=CC=C2)C=C1 > 1b63b2f26d53df1a $$$$ 164291 ROtclserve11150011302D 0 0.00000 0.000001105181 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164291 > CC1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1Cl > 5f9acbf9d8f5ab51 $$$$ 164292 ROtclserve11150011302D 0 0.00000 0.000001105183 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164292 > 13142-67-1 > CC1=C(NC(=O)NC2=CC=CC=C2)C=CC(=C1)Cl > e4402aa579dcd747 $$$$ 164293 ROtclserve11150011302D 0 0.00000 0.000001105185 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164293 > CC1=C(NC(=O)NC2=CC=CC=C2)C=C(Cl)C=C1 > 3737d3c230000e73 $$$$ 164294 ROtclserve11150011302D 0 0.00000 0.000001105186 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164294 > COC1=C(NC(=O)NC2=CC=CC=C2)C=C(Cl)C=C1 > bfe330b8985b29bc $$$$ 164295 ROtclserve11150011302D 0 0.00000 0.000001105187 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 164295 > 26683-56-7 > CCCCNC(=O)NC1=CC(=C(C)C=C1)Cl > 4ce6a706257893b3 $$$$ 164296 ROtclserve11150011302D 0 0.00000 0.000001105211 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 164296 > CCCCNC(=O)NC1=C(C)C=CC(=C1)Cl > d69b3f4eec7d5d5d $$$$ 164297 ROtclserve11150011302D 0 0.00000 0.000001105229 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 164297 > FC1=CC=C(NC(=O)C2=CC(=C(Cl)C=C2)Cl)C=C1 > 4150e9510e49d873 $$$$ 164298 ROtclserve11150011302D 0 0.00000 0.000001105232 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 164298 > FC1=C(NC(=O)C2=CC(=C(Cl)C=C2)Cl)C=CC=C1 > aa76a022b8bb81a8 $$$$ 164299 ROtclserve11150011302D 0 0.00000 0.000001105237 29 30 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END > 164299 > 1939-23-7 > FC(F)(F)C1=CC=CC(=C1)NC(=O)C2=CC(=C(Cl)C=C2)Cl > c72fb03829495f49 $$$$ 164300 ROtclserve11150011302D 0 0.00000 0.000001105245 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END > 164300 > FC(F)(F)C1=C(NC(=O)C2=CC(=C(Cl)C=C2)Cl)C=CC=C1 > f3e1510b006bf928 $$$$ 164301 ROtclserve11150011302D 0 0.00000 0.000001105251 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164301 > CC1=CC(=C(NC(=O)C2=CC(=C(Cl)C=C2)Cl)C=C1)C > 14bb71e24c8ad648 $$$$ 164302 ROtclserve11150011302D 0 0.00000 0.000001105254 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164302 > CC1=CC(=C(C)C=C1)NC(=O)C2=CC(=C(Cl)C=C2)Cl > 3ba94f443475f40a $$$$ 164303 ROtclserve11150011302D 0 0.00000 0.000001105257 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164303 > CC1=CC=CC(=C1C)NC(=O)C2=CC(=C(Cl)C=C2)Cl > 986d51c4ebd03010 $$$$ 164304 ROtclserve11150011302D 0 0.00000 0.000001105260 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 164304 > CC1=C(NC(=O)C2=CC(=C(Cl)C=C2)Cl)C=CC=C1Cl > 6747234a00673fef $$$$ 164305 ROtclserve11150011302D 0 0.00000 0.000001105262 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 164305 > CC1=C(NC(=O)C2=CC(=C(Cl)C=C2)Cl)C=CC(=C1)Cl > ad463b331c9c8c85 $$$$ 164306 ROtclserve11150011302D 0 0.00000 0.000001105264 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 164306 > 19336-75-5 > OC(=O)C1=C(C=CC=C1)C(=O)NC2=C(F)C=CC=C2 > 3f444cce7eafab25 $$$$ 164307 ROtclserve11150011302D 0 0.00000 0.000001105271 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164307 > 19368-17-3 > CC1=CC(=C(C)C=C1)NC(=O)C2=C(C=CC=C2)C(O)=O > a52cc360ee5dc625 $$$$ 164308 ROtclserve11150011302D 0 0.00000 0.000001105272 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END > 164308 > 19368-22-0 > OC(=O)C1=C(C=CC=C1)C(=O)NC2=C(Cl)C=CC(=C2)Cl > 1d5a5a63b7268da2 $$$$ 164309 ROtclserve11150011302D 0 0.00000 0.000001105277 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164309 > 17332-43-3 > CC1=CC=CC(=C1C)NC(=O)C2=C(C=CC=C2)C(O)=O > f173056679129337 $$$$ 164310 ROtclserve11150011302D 0 0.00000 0.000001105282 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 164310 > 38370-62-6 > COC1=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C(Cl)C=C1 > 65a71dea3b13e617 $$$$ 164311 ROtclserve11150011302D 0 0.00000 0.000001105286 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 164311 > 19368-34-4 > CC1=C(Cl)C=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1 > 0be9c4c27396791b $$$$ 164312 ROtclserve11150011302D 0 0.00000 0.000001105287 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 164312 > 17332-26-2 > CC1=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=CC=C1Cl > 4dc5ee09961c23c9 $$$$ 164313 ROtclserve11150011302D 0 0.00000 0.000001105292 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 164313 > 19368-31-1 > CC1=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=CC(=C1)Cl > 73547a21522588c4 $$$$ 164314 ROtclserve11150011302D 0 0.00000 0.000001105295 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 164314 > 19368-32-2 > CC1=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C(Cl)C=C1 > b806fad639ff9035 $$$$ 164315 ROtclserve11150011302D 0 0.00000 0.000001105300 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164315 > 19368-46-8 > OC(=O)C1=C(C=CC=C1)C(=O)NC2=C(Cl)C=C(C=C2)[N+]([O-])=O > a51f98eb73875401 $$$$ 164316 ROtclserve11150011302D 0 0.00000 0.000001105304 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164316 > CC1=CC(=C(NS(=O)(=O)C2=CC=C(F)C=C2)C=C1)C > 96b1e817f0068547 $$$$ 164317 ROtclserve11150011302D 0 0.00000 0.000001105314 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164317 > CC1=C(Cl)C=C(NS(=O)(=O)C2=CC=C(F)C=C2)C=C1 > 58b2b77a44a56c20 $$$$ 164318 ROtclserve11150011302D 0 0.00000 0.000001105333 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164318 > CC1=CC=C(NS(=O)(=O)C2=CC=C(F)C=C2)C=C1C > c14301a8ddf41246 $$$$ 164319 ROtclserve11150011302D 0 0.00000 0.000001105352 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 164319 > 17073-18-6 > CC1=C(NC(=S)NCC=C)C=CC=C1Cl > 619bc2eb91011537 $$$$ 164320 ROtclserve11150011302D 0 0.00000 0.000001105374 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 164320 > 17073-20-0 > CC1=C(NC(=S)NCC=C)C=C(Cl)C=C1 > 7d9fd172cab89ac5 $$$$ 164321 ROtclserve11150011302D 0 0.00000 0.000001105399 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 164321 > COC1=C(NC(=S)NCC=C)C=C(Cl)C=C1 > 5e9eb8f89cf86b05 $$$$ 164322 ROtclserve11150011302D 0 0.00000 0.000001105424 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 164322 > 1205-89-6 > CC1=CC=C(NC(=S)NCC=C)C=C1 > 1d7570b716d85a89 $$$$ 164323 ROtclserve11150011302D 0 0.00000 0.000001105437 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164323 > COC1=CC=C(OC(=O)NC2=C(OC)C=CC=C2)C=C1 > cc3b51ff466ee4b2 $$$$ 164324 ROtclserve11150011302D 0 0.00000 0.000001105439 41 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 9 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 2 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 164324 > COC1=C(NC(=O)OC2=CC=C(C=C2Br)C3=CC=CC=C3)C=CC=C1 > a2420da852b3e31d $$$$ 164325 ROtclserve11150011302D 0 0.00000 0.000001105441 49 50 0 0 0 0 0 0 0 0 1 V2000 6.0981 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 164325 > COC1=C(NC(=O)OC2=C(C=CC=C2C(C)C)C(C)C)C=CC=C1 > d8c36ff15788da08 $$$$ 164326 ROtclserve11150011302D 0 0.00000 0.000001105453 44 46 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 164326 > COC1=CC=C(NC(=O)OC2=C(CC3=CC=CC=C3)C=CC=C2)C=C1 > f89152c4a7bba773 $$$$ 164327 ROtclserve11150011302D 0 0.00000 0.000001105468 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164327 > COC1=CC=C(NC(=O)OC2=CC(=CC(=C2)C)C)C=C1 > eb78d4d929214e28 $$$$ 164328 ROtclserve11150011302D 0 0.00000 0.000001105471 43 44 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 5 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 8 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 164328 > CC[CH](C)C1=C(OC(=O)NC2=CC=C(OC)C=C2)C=CC=C1 > 8580a8ba8fe7afe9 $$$$ 164329 ROtclserve11150011302D 0 0.00000 0.000001105472 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164329 > 65925-33-9 > COC1=CC=C(NC(=O)OC2=CC=C(OC)C=C2)C=C1 > 8e127c5a1242e34a $$$$ 164330 ROtclserve11150011302D 0 0.00000 0.000001105473 41 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 9 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 2 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 164330 > COC1=CC=C(NC(=O)OC2=CC=C(C=C2Br)C3=CC=CC=C3)C=C1 > b2c5f25bf66053cf $$$$ 164331 ROtclserve11150011302D 0 0.00000 0.000001105476 49 50 0 0 0 0 0 0 0 0 1 V2000 6.0981 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -2.0927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -1.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 4.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 5.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 4.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 164331 > COC1=CC=C(NC(=O)OC2=C(C=CC=C2C(C)C)C(C)C)C=C1 > 8cf2d8955847df48 $$$$ 164332 ROtclserve11150011302D 0 0.00000 0.000001105481 40 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 164332 > 21567-14-6 > CC(=O)NC1=CC=C(OC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > f71b122766ce1774 $$$$ 164333 ROtclserve11150011302D 0 0.00000 0.000001105483 46 49 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 15 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 164333 > O=C(NC1=C2C=CC=CC2=CC=C1)OC3=C(CC4=CC=CC=C4)C=CC=C3 > 96acf9db8f60e012 $$$$ 164334 ROtclserve11150011302D 0 0.00000 0.000001105503 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 164334 > CCNC(=O)NC1=C(C)C=C(C)C=C1 > 49b525acccc64a91 $$$$ 164335 ROtclserve11150011302D 0 0.00000 0.000001105508 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 164335 > CC(=O)NC1=CC=C(OC(=O)NC2=C(Cl)C=CC=C2)C=C1 > 22d384c9d91a49c3 $$$$ 164336 ROtclserve11150011302D 0 0.00000 0.000001105510 40 42 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 164336 > ClC1=C(NC(=O)OC2=C(CC3=CC=CC=C3)C=CC=C2)C=CC=C1 > 4d897f75024a3726 $$$$ 164337 ROtclserve11150011302D 0 0.00000 0.000001105526 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164337 > CC1=CC(=CC(=C1)C)OC(=O)NC2=C(Cl)C=CC=C2 > 29c29d68f4304e19 $$$$ 164338 ROtclserve11150011302D 0 0.00000 0.000001105529 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 164338 > COC1=CC=C(OC(=O)NC2=C(Cl)C=CC=C2)C=C1 > f51d33f169b290c8 $$$$ 164339 ROtclserve11150011302D 0 0.00000 0.000001105532 37 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 9 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 2 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 164339 > ClC1=C(NC(=O)OC2=CC=C(C=C2Br)C3=CC=CC=C3)C=CC=C1 > ad925eef6683795f $$$$ 164340 ROtclserve11150011302D 0 0.00000 0.000001105535 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164340 > CC1=C(C=CC(=C1)OC(=O)NC2=C(Cl)C=CC=C2)[N+]([O-])=O > 99b490be1c2e16e6 $$$$ 164341 ROtclserve11150011302D 0 0.00000 0.000001105543 32 33 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 164341 > CC1=CC(=C(C=C1)[N+]([O-])=O)OC(=O)NC2=C(Cl)C=CC=C2 > 89127e4e7f9677dd $$$$ 164342 ROtclserve11150011302D 0 0.00000 0.000001105546 45 46 0 0 0 0 0 0 0 0 1 V2000 6.0981 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 164342 > CC(C)C1=CC=CC(=C1OC(=O)NC2=C(Cl)C=CC=C2)C(C)C > db4f390fe6fc001a $$$$ 164343 ROtclserve11150011302D 0 0.00000 0.000001105560 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 164343 > CC1=C(NC(=O)NC2=C(Cl)C=CC=C2)C=CC(=C1)Cl > 5acf725ff5e63029 $$$$ 164344 ROtclserve11150011302D 0 0.00000 0.000001105562 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 164344 > CC1=C(NC(=O)NC2=C(Cl)C=CC=C2)C=CC=C1Cl > 5d799353e82e773a $$$$ 164345 ROtclserve11150011302D 0 0.00000 0.000001105565 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 164345 > CC1=C(Cl)C=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > 98bd137ebdcbe46c $$$$ 164346 ROtclserve11150011302D 0 0.00000 0.000001105567 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 164346 > CC1=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C(Cl)C=C1 > 08ffcbd0a6727b6b $$$$ 164347 ROtclserve11150011302D 0 0.00000 0.000001105569 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164347 > CC1=CC=CC(=C1C)NC(=O)NC2=C(Cl)C=CC=C2 > a9499a762c67774d $$$$ 164348 ROtclserve11150011302D 0 0.00000 0.000001105570 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 164348 > 3032-40-4 > CNC(=O)NC1=CC(=CC=C1)C(F)(F)F > c1e46eaafa004734 $$$$ 164349 ROtclserve11150011302D 0 0.00000 0.000001105574 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 164349 > 22175-20-8 > CNC(=O)NC1=C(C)C=C(Cl)C=C1 > 1b8ecc622fed4ea0 $$$$ 164350 ROtclserve11150011302D 0 0.00000 0.000001105576 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 164350 > 22175-22-0 > CNC(=O)NC1=CC(=C(C)C=C1)Cl > 59dfd90229215b0e $$$$ 164351 ROtclserve11150011302D 0 0.00000 0.000001105578 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 164351 > 59759-00-1 > CNC(=O)NC1=C(C)C=CC=C1C > 5a10ebdd4695a8a7 $$$$ 164352 ROtclserve11150011302D 0 0.00000 0.000001105580 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164352 > 7454-68-4 > CC1=CC(=C(C)C=C1)NS(=O)(=O)C2=CC=C(Cl)C=C2 > 4f0173094028ead2 $$$$ 164353 ROtclserve11150011302D 0 0.00000 0.000001105589 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164353 > CC1=CC=CC(=C1C)NS(=O)(=O)C2=CC=C(Cl)C=C2 > edc4721d9f8ba262 $$$$ 164354 ROtclserve11150011302D 0 0.00000 0.000001105598 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164354 > 7454-67-3 > CC1=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C(=CC=C1)C > 89b858b072bf20f3 $$$$ 164355 ROtclserve11150011302D 0 0.00000 0.000001105619 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164355 > 7454-70-8 > CC1=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C=CC=C1Cl > e62aa07843621827 $$$$ 164356 ROtclserve11150011302D 0 0.00000 0.000001105629 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164356 > 7454-71-9 > CC1=C(Cl)C=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1 > 25d8150653078d8c $$$$ 164357 ROtclserve11150011302D 0 0.00000 0.000001105649 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 164357 > CC1=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=CC=C1Cl > 26460d8362f2c3d0 $$$$ 164358 ROtclserve11150011302D 0 0.00000 0.000001105667 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 164358 > 70298-74-7 > CC1=C(Cl)C=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 > 0764027bf2b380b7 $$$$ 164359 ROtclserve11150011302D 0 0.00000 0.000001105687 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 164359 > CC1=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=CC(=C1)Cl > 553fa6adf40eeaee $$$$ 164360 ROtclserve11150011302D 0 0.00000 0.000001105708 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 164360 > 70298-73-6 > CC1=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=C(Cl)C=C1 > ed2217e7cc6fb4a7 $$$$ 164361 ROtclserve11150011302D 0 0.00000 0.000001105727 45 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 164361 > CCC1=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=CC=C1 > d4568a0d89043e42 $$$$ 164362 ROtclserve11150011302D 0 0.00000 0.000001105751 45 47 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 164362 > CCC1=CC=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 > d5427e24d3b40f09 $$$$ 164363 ROtclserve11150011302D 0 0.00000 0.000001105762 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 164363 > FC1=CC=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=C1 > d037b0a74ebb5f3f $$$$ 164364 ROtclserve11150011302D 0 0.00000 0.000001105781 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 164364 > FC1=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=CC=C1 > 77812b40c1259f62 $$$$ 164365 ROtclserve11150011302D 0 0.00000 0.000001105801 42 44 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 164365 > FC(F)(F)C1=CC=CC(=C1)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3 > 075c4c6bc149d8f8 $$$$ 164366 ROtclserve11150011302D 0 0.00000 0.000001105826 42 44 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 164366 > FC(F)(F)C1=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C=CC=C1 > e4e7265baafadc93 $$$$ 164367 ROtclserve11150011302D 0 0.00000 0.000001105851 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164367 > CC1=CC=CC(=C1C)NC(=O)COC2=CC=C(Cl)C=C2 > 1bc2db8cced51753 $$$$ 164368 ROtclserve11150011302D 0 0.00000 0.000001105865 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164368 > CC1=CC=CC(=C1NC(=O)COC2=CC=C(Cl)C=C2)C > 6783afde6b297c48 $$$$ 164369 ROtclserve11150011302D 0 0.00000 0.000001105877 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164369 > CC1=CC(=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C1)C > 2f875d4fb2c115d6 $$$$ 164370 ROtclserve11150011302D 0 0.00000 0.000001105892 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 164370 > CC1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1Cl > f315a32cc855cdb1 $$$$ 164371 ROtclserve11150011302D 0 0.00000 0.000001105909 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 164371 > CC1=C(Cl)C=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C1 > 64938d34c451c1ea $$$$ 164372 ROtclserve11150011302D 0 0.00000 0.000001105930 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 164372 > CC1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC(=C1)Cl > b89f8a9df00e9fa1 $$$$ 164373 ROtclserve11150011302D 0 0.00000 0.000001105948 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 164373 > CC1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C(Cl)C=C1 > 85e435d8abd1461e $$$$ 164374 ROtclserve11150011302D 0 0.00000 0.000001105965 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164374 > FC1=CC=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C1 > b08fdac8b043f284 $$$$ 164375 ROtclserve11150011302D 0 0.00000 0.000001105985 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164375 > FC1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1 > 18971420e8ab1050 $$$$ 164376 ROtclserve11150011302D 0 0.00000 0.000001106004 33 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 164376 > 403-98-5 > FC(F)(F)C1=CC=CC(=C1)NC(=O)COC2=CC=C(Cl)C=C2 > 74e2027c91cab317 $$$$ 164377 ROtclserve11150011302D 0 0.00000 0.000001106018 33 34 0 0 0 0 0 0 0 0 1 V2000 9.7942 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 5 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 8 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 164377 > FC(F)(F)C1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1 > e21ddfa10d2a8e60 $$$$ 164378 ROtclserve11150011302D 0 0.00000 0.000001106030 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > 164378 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)COC2=CC=C(Cl)C=C2 > 748e94facd813040 $$$$ 164379 ROtclserve11150011302D 0 0.00000 0.000001106044 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164379 > 62095-58-3 > ClC1=CC=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C1 > b3c89e10d34684da $$$$ 164380 ROtclserve11150011302D 0 0.00000 0.000001106061 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 164380 > COC1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C(Cl)C=C1 > 485bf6bf8f704327 $$$$ 164381 ROtclserve11150011302D 0 0.00000 0.000001106086 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 164381 > 50824-86-7 > CCC(=O)NC1=C(C)C(=CC=C1)C > b9501931dd52f326 $$$$ 164382 ROtclserve11150011302D 0 0.00000 0.000001106092 25 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 164382 > 721-57-3 > CCC(=O)NC1=CC(=CC=C1Cl)C(F)(F)F > a11bd0c49b099a3e $$$$ 164383 ROtclserve11150011302D 0 0.00000 0.000001106097 26 26 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 164383 > CCC(=O)NC1=C(OC)C=CC(=C1)Cl > eafea209a072b356 $$$$ 164384 ROtclserve11150011302D 0 0.00000 0.000001106108 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164384 > CC1=CC=CC(=C1C)NS(=O)(=O)C2=CC=CC=C2 > 6f64a801b655eefb $$$$ 164385 ROtclserve11150011302D 0 0.00000 0.000001106117 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164385 > 16939-27-8 > CC1=C(NS(=O)(=O)C2=CC=CC=C2)C(=CC=C1)C > 71548a2f49a4a88d $$$$ 164386 ROtclserve11150011302D 0 0.00000 0.000001106138 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164386 > 25116-90-9 > CC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)C > 656d117b9c3d59a4 $$$$ 164387 ROtclserve11150011302D 0 0.00000 0.000001106148 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 164387 > 16937-26-1 > CC1=C(Cl)C=C(NS(=O)(=O)C2=CC=CC=C2)C=C1 > afde96d6d8f90b52 $$$$ 164388 ROtclserve11150011302D 0 0.00000 0.000001106169 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 164388 > CC1=C(NS(=O)(=O)C2=CC=CC=C2)C=CC(=C1)Cl > 4722670ba0bbe26c $$$$ 164389 ROtclserve11150011302D 0 0.00000 0.000001106178 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 164389 > 312-63-0 > FC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C=C1 > d5b5a4160b60905d $$$$ 164390 ROtclserve11150011302D 0 0.00000 0.000001106187 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 164390 > CCN(C1=C(C)C=CC=C1)S(=O)(=O)C2=CC=CC=C2 > 08cbd7bd6342078b $$$$ 164391 ROtclserve11150011302D 0 0.00000 0.000001106212 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 164391 > 2805-88-1 > FC(F)(F)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC=C2 > e8c3c5dc0a0714e2 $$$$ 164392 ROtclserve11150011302D 0 0.00000 0.000001106223 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 164392 > 3096-94-4 > CC1=CC=CC(=C1C)NC(=O)C2=CC=CC=C2 > af4586881622cf2b $$$$ 164393 ROtclserve11150011302D 0 0.00000 0.000001106225 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 164393 > 40447-04-9 > CC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1Cl > 8a7ca9420a1440a0 $$$$ 164394 ROtclserve11150011302D 0 0.00000 0.000001106226 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 164394 > 10286-78-9 > CC1=C(Cl)C=C(NC(=O)C2=CC=CC=C2)C=C1 > 712921fe5af7feba $$$$ 164395 ROtclserve11150011302D 0 0.00000 0.000001106228 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 164395 > 61495-07-6 > CC1=C(NC(=O)C2=CC=CC=C2)C=CC(=C1)Cl > 3dad75587f1b0ee1 $$$$ 164396 ROtclserve11150011302D 0 0.00000 0.000001106229 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 164396 > 10282-51-6 > CC1=C(NC(=O)C2=CC=CC=C2)C=C(Cl)C=C1 > 9553c20697898656 $$$$ 164397 ROtclserve11150011302D 0 0.00000 0.000001106230 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END > 164397 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)C2=CC=CC=C2 > a92f04e53e23cef6 $$$$ 164398 ROtclserve11150011302D 0 0.00000 0.000001106234 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164398 > CC1=CC=CC(=C1C)NC(=O)C2=CC=C(Cl)C=C2 > 103b95c6f2c949ce $$$$ 164399 ROtclserve11150011302D 0 0.00000 0.000001106237 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164399 > CC1=CC(=C(NC(=O)C2=CC=C(Cl)C=C2)C=C1)C > c8d4741e9210d0ca $$$$ 164400 ROtclserve11150011302D 0 0.00000 0.000001106239 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164400 > CC1=C(NC(=O)C2=CC=C(Cl)C=C2)C=CC=C1Cl > 736dffc2e20b18ae $$$$ 164401 ROtclserve11150011302D 0 0.00000 0.000001106240 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164401 > CC1=C(Cl)C=C(NC(=O)C2=CC=C(Cl)C=C2)C=C1 > a5dc709c509a7918 $$$$ 164402 ROtclserve11150011302D 0 0.00000 0.000001106243 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164402 > CC1=C(NC(=O)C2=CC=C(Cl)C=C2)C=CC(=C1)Cl > 17c7fc4dee40a845 $$$$ 164403 ROtclserve11150011302D 0 0.00000 0.000001106244 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164403 > CC1=C(NC(=O)C2=CC=C(Cl)C=C2)C=C(Cl)C=C1 > e6dcbb816f18431a $$$$ 164404 ROtclserve11150011302D 0 0.00000 0.000001106245 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END > 164404 > 3847-67-4 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)C2=CC=C(Cl)C=C2 > 65ca05c1fba2210a $$$$ 164405 ROtclserve11150011302D 0 0.00000 0.000001106249 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164405 > CC1=C(NC(=O)C2=C(Cl)C=CC=C2)C=CC=C1Cl > fc8acd98b955dc68 $$$$ 164406 ROtclserve11150011302D 0 0.00000 0.000001106250 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164406 > CC1=C(NC(=O)C2=C(Cl)C=CC=C2)C=CC(=C1)Cl > 68564143cc1eeb29 $$$$ 164407 ROtclserve11150011302D 0 0.00000 0.000001106252 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164407 > CC1=C(NC(=O)C2=C(Cl)C=CC=C2)C=C(Cl)C=C1 > d99e1c1496032051 $$$$ 164408 ROtclserve11150011302D 0 0.00000 0.000001106254 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164408 > 7017-26-7 > CC1=C(Cl)C=C(NC(=O)C2=C(Cl)C=CC=C2)C=C1 > 2b6737e0fd629cdf $$$$ 164409 ROtclserve11150011302D 0 0.00000 0.000001106257 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164409 > 13142-82-0 > COC1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1 > e3380c67dba0b550 $$$$ 164410 ROtclserve11150011302D 0 0.00000 0.000001106260 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164410 > 13142-83-1 > COC1=CC=CC(=C1)NC(=O)NC2=CC=CC=C2 > bf7b3e97a8a93450 $$$$ 164411 ROtclserve11150011302D 0 0.00000 0.000001106265 35 36 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164411 > 4300-34-9 > CCOC1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1 > a53b1b4e72dc433f $$$$ 164412 ROtclserve11150011302D 0 0.00000 0.000001106269 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164412 > 59000-23-6 > CSC1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1 > 6795cd92f7179494 $$$$ 164413 ROtclserve11150011302D 0 0.00000 0.000001106272 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 164413 > 2321-50-8 > COC(=O)C1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1 > 4afea987e42d06cb $$$$ 164414 ROtclserve11150011302D 0 0.00000 0.000001106275 40 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 164414 > O=C(NC1=CC=CC=C1)NC2=CC=C(NC3=CC=CC=C3)C=C2 > 41771c4470562a19 $$$$ 164415 ROtclserve11150011302D 0 0.00000 0.000001106280 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164415 > 59968-66-0 > NC(=O)C1=C(NC(=O)NC2=CC=CC=C2)C=CC=C1 > 92287f30b6c633a1 $$$$ 164416 ROtclserve11150011302D 0 0.00000 0.000001106282 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164416 > CC1=CC(=NC(=C1)NC(=O)NC2=CC=CC=C2)C > c462a2f8c63fe35d $$$$ 164417 ROtclserve11150011302D 0 0.00000 0.000001106284 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164417 > 42865-77-0 > CC(=O)C1=CC=CC(=C1)NC(=O)NC2=CC=CC=C2 > 7b6cf8e68508a70d $$$$ 164418 ROtclserve11150011302D 0 0.00000 0.000001106289 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164418 > 4345-85-1 > CCOC1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1 > d212a4b8ce7690f3 $$$$ 164419 ROtclserve11150011302D 0 0.00000 0.000001106300 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164419 > 1226-63-7 > COC1=C(NC(=O)NC2=C(OC)C=CC=C2)C=CC=C1 > 55c248ecd6738f32 $$$$ 164420 ROtclserve11150011302D 0 0.00000 0.000001106302 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164420 > COC1=CC=CC(=C1)NC(=O)NC2=C(OC)C=CC=C2 > a79281676b410b70 $$$$ 164421 ROtclserve11150011302D 0 0.00000 0.000001106307 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164421 > COC1=CC=C(NC(=O)NC2=C(OC)C=CC=C2)C=C1 > 65d007f7ff87c79f $$$$ 164422 ROtclserve11150011302D 0 0.00000 0.000001106312 39 40 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 164422 > CCOC1=C(NC(=O)NC2=C(OC)C=CC=C2)C=CC=C1 > 6bec8b3656d69e2b $$$$ 164423 ROtclserve11150011302D 0 0.00000 0.000001106316 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164423 > COC1=C(NC(=O)NC2=CC=C(SC)C=C2)C=CC=C1 > 753448aef4eb7e05 $$$$ 164424 ROtclserve11150011302D 0 0.00000 0.000001106321 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 164424 > CCOC1=CC=C(NC(=O)NC2=C(OC)C=CC=C2)C=C1 > 2da483d1fad0b373 $$$$ 164425 ROtclserve11150011302D 0 0.00000 0.000001106327 44 46 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 164425 > COC1=C(NC(=O)NC2=CC=C(NC3=CC=CC=C3)C=C2)C=CC=C1 > 0201709807a2c0b8 $$$$ 164426 ROtclserve11150011302D 0 0.00000 0.000001106328 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164426 > COC1=C(NC(=O)NC2=CC(=CC(=N2)C)C)C=CC=C1 > 642588814797d32b $$$$ 164427 ROtclserve11150011302D 0 0.00000 0.000001106332 37 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 164427 > COC1=C(NC(=O)NC2=CC(=CC=C2)C(C)=O)C=CC=C1 > 82cda643bda3d866 $$$$ 164428 ROtclserve11150011302D 0 0.00000 0.000001106340 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164428 > 54964-89-5 > COC1=C(NC(=O)NC2=C(Cl)C=CC=C2)C=CC=C1 > faa22f065d1a23b7 $$$$ 164429 ROtclserve11150011302D 0 0.00000 0.000001106343 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164429 > COC1=CC=CC(=C1)NC(=O)NC2=C(Cl)C=CC=C2 > 20db76c6ec645340 $$$$ 164430 ROtclserve11150011302D 0 0.00000 0.000001106349 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164430 > 50906-31-5 > COC1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > 85aef8c24a6f35d0 $$$$ 164431 ROtclserve11150011302D 0 0.00000 0.000001106353 35 36 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164431 > CCOC1=C(NC(=O)NC2=C(Cl)C=CC=C2)C=CC=C1 > b50bd98b8d94e76d $$$$ 164432 ROtclserve11150011302D 0 0.00000 0.000001106356 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 5 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 164432 > 1567-00-6 > COC(=O)C1=C(NC(=O)NC2=C(Cl)C=CC=C2)C=CC=C1 > 717856e0c72fcdb7 $$$$ 164433 ROtclserve11150011302D 0 0.00000 0.000001106359 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 164433 > ClC1=C(NC(=O)NCCC2=CC=CC=C2)C=CC=C1 > f9440c92a8f9e79b $$$$ 164434 ROtclserve11150011302D 0 0.00000 0.000001106384 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164434 > 13141-91-8 > CCOC1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > b5e3ff5fdacb94c8 $$$$ 164435 ROtclserve11150011302D 0 0.00000 0.000001106396 40 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 164435 > ClC1=C(NC(=O)NC2=CC=C(NC3=CC=CC=C3)C=C2)C=CC=C1 > ffa28d06f8edefdb $$$$ 164436 ROtclserve11150011302D 0 0.00000 0.000001106405 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 6 20 2 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 164436 > CCOC(=O)C1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > 000c4129238805a1 $$$$ 164437 ROtclserve11150011302D 0 0.00000 0.000001106409 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 164437 > 26849-50-3 > CCCCNC(=O)NC1=CC=C(OC)C=C1 > 83f4860c7da412e1 $$$$ 164438 ROtclserve11150011302D 0 0.00000 0.000001106434 37 37 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 164438 > 84137-57-5 > CCCCNC(=O)NC1=C(OCC)C=CC=C1 > bf6bdb09c70d4e07 $$$$ 164439 ROtclserve11150011302D 0 0.00000 0.000001106436 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 164439 > 59000-21-4 > CCCCNC(=O)NC1=CC=C(SC)C=C1 > c9b45ccdcc01fb76 $$$$ 164440 ROtclserve11150011302D 0 0.00000 0.000001106460 42 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 164440 > CCCCNC(=O)NC1=CC=C(NC2=CC=CC=C2)C=C1 > e0b55d10b672c02b $$$$ 164441 ROtclserve11150011302D 0 0.00000 0.000001106483 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 164441 > 28175-81-7 > CCCCNC(=O)NC1=C(C=CC=C1)C(N)=O > dddcb42968c626fb $$$$ 164442 ROtclserve11150011302D 0 0.00000 0.000001106508 39 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 164442 > CCCCNC(=O)NC1=CC=C(C=C1)C(=O)OCC > ab7261ba737dcc29 $$$$ 164443 ROtclserve11150011302D 0 0.00000 0.000001106514 35 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 164443 > CCCCNC(=O)NC1=CC(=CC(=N1)C)C > 1f1600e43b4a7191 $$$$ 164444 ROtclserve11150011302D 0 0.00000 0.000001106539 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 164444 > 21260-49-1 > CNC(=O)NC1=CC=C(OC)C=C1 > cf23fb0e48888654 $$$$ 164445 ROtclserve11150011302D 0 0.00000 0.000001106541 27 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 164445 > 1207-61-0 > CNC(=O)NC1=C(C=CC=C1)C(=O)OC > 023249933e05be93 $$$$ 164446 ROtclserve11150011302D 0 0.00000 0.000001106544 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164446 > COC1=C(NC(=O)NC2=C(C)C=CC=C2)C=CC=C1 > 79046914ecaa2dfb $$$$ 164447 ROtclserve11150011302D 0 0.00000 0.000001106547 38 39 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164447 > 76393-66-3 > CCOC1=C(NC(=O)NC2=C(C)C=CC=C2)C=CC=C1 > 9445c5d25d39ff7a $$$$ 164448 ROtclserve11150011302D 0 0.00000 0.000001106551 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164448 > CSC1=CC=C(NC(=O)NC2=C(C)C=CC=C2)C=C1 > 7f6c0c763187033b $$$$ 164449 ROtclserve11150011302D 0 0.00000 0.000001106554 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 164449 > CC1=C(NC(=O)NCCC2=CC=CC=C2)C=CC=C1 > bca7b0ad8d16b5a7 $$$$ 164450 ROtclserve11150011302D 0 0.00000 0.000001106579 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164450 > COC1=CC=CC(=C1)NC(=O)NC2=CC(=CC=C2)Cl > f706363a0d9fb37b $$$$ 164451 ROtclserve11150011302D 0 0.00000 0.000001106584 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164451 > 13141-93-0 > CCOC1=CC=C(NC(=O)NC2=CC(=CC=C2)Cl)C=C1 > 6771b8a84689e342 $$$$ 164452 ROtclserve11150011302D 0 0.00000 0.000001106601 35 36 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164452 > CCOC1=C(NC(=O)NC2=CC(=CC=C2)Cl)C=CC=C1 > ebef5b3c297432aa $$$$ 164453 ROtclserve11150011302D 0 0.00000 0.000001106605 35 36 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164453 > CCOC1=C(NC(=O)NC2=CC=C(Cl)C=C2)C=CC=C1 > ac95a83bf36ba85e $$$$ 164454 ROtclserve11150011302D 0 0.00000 0.000001106611 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 164454 > CCOC(=O)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 > 35a66cc8c8d15038 $$$$ 164455 ROtclserve11150011302D 0 0.00000 0.000001106617 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164455 > 3840-76-4 > COC1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 > 3ea08e50b192a04b $$$$ 164456 ROtclserve11150011302D 0 0.00000 0.000001106621 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 164456 > 29289-81-4 > CCOC1=CC=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C1 > 72efc36ab7cf769d $$$$ 164457 ROtclserve11150011302D 0 0.00000 0.000001106629 37 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 164457 > CCOC1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1 > 12b4ceeb57fb0afd $$$$ 164458 ROtclserve11150011302D 0 0.00000 0.000001106635 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 164458 > 62095-64-1 > COC1=CC=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C1 > ec51d467713b4f12 $$$$ 164459 ROtclserve11150011302D 0 0.00000 0.000001106647 34 35 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 164459 > 70853-34-8 > NC(=O)C1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1 > 41454b154d0e1926 $$$$ 164460 ROtclserve11150011302D 0 0.00000 0.000001106667 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164460 > CC1=CC(=NC(=C1)NC(=O)COC2=CC=C(Cl)C=C2)C > 8938c3df771d6a2b $$$$ 164461 ROtclserve11150011302D 0 0.00000 0.000001106692 39 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 164461 > CC(C)N(C(=O)COC1=CC=C(Cl)C=C1)C2=CC=CC=C2 > eecadfc798eb83fa $$$$ 164462 ROtclserve11150011302D 0 0.00000 0.000001106697 39 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 164462 > CCN(C(=O)COC1=CC=C(Cl)C=C1)C2=C(C)C=CC=C2 > 83999c1e46ea0694 $$$$ 164463 ROtclserve11150011302D 0 0.00000 0.000001106707 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164463 > 26210-37-7 > ClC1=CC=C(OCC(=O)NCCC2=CC=CC=C2)C=C1 > 74598c016e5cd39b $$$$ 164464 ROtclserve11150011302D 0 0.00000 0.000001106724 30 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164464 > 4765-49-5 > NC(=O)C1=C(NC(=O)C2=C(Cl)C=CC=C2)C=CC=C1 > 93efe6ab1c499686 $$$$ 164465 ROtclserve11150011302D 0 0.00000 0.000001106727 33 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164465 > CCOC1=C(NC(=O)C2=C(Cl)C=CC=C2)C=CC=C1 > eb8ae33eeed52a89 $$$$ 164466 ROtclserve11150011302D 0 0.00000 0.000001106732 33 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164466 > CCOC1=CC=C(NC(=O)C2=C(Cl)C=CC=C2)C=C1 > 00e0663938740afc $$$$ 164467 ROtclserve11150011302D 0 0.00000 0.000001106742 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164467 > CC(C)N(C1=CC=CC=C1)C(=O)C2=C(Cl)C=CC=C2 > 78a121210d4380ef $$$$ 164468 ROtclserve11150011302D 0 0.00000 0.000001106746 39 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 164468 > ClC1=C(C=CC=C1)C(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3 > 045595ecb9389402 $$$$ 164469 ROtclserve11150011302D 0 0.00000 0.000001106759 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 164469 > COC1=CC(=C(NC(=O)C2=C(Cl)C=CC=C2)C=C1Cl)OC > ae46ff77808fbb07 $$$$ 164470 ROtclserve11150011302D 0 0.00000 0.000001106762 30 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164470 > COC1=C(NC(=O)C2=C(Cl)C=CC=C2)C=C(Cl)C=C1 > e8e4476f577a895d $$$$ 164471 ROtclserve11150011302D 0 0.00000 0.000001106765 48 50 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 164471 > 88234-28-0 > COC1=CC=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC=C(OC)C=C3)C=C1 > 6e015b72a9c03963 $$$$ 164472 ROtclserve11150011302D 0 0.00000 0.000001106780 54 56 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 16 27 2 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 13 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 164472 > 83390-09-4 > CCOC1=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(OCC)C=CC=C3)C=CC=C1 > ddc52cb6bf2b9a22 $$$$ 164473 ROtclserve11150011302D 0 0.00000 0.000001106785 54 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 16 27 2 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 13 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 164473 > CCOC1=CC=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC=C(OCC)C=C3)C=C1 > ba4effb8d868e0e8 $$$$ 164474 ROtclserve11150011302D 0 0.00000 0.000001106794 46 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 164474 > CC1=C(Cl)C=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC(=C(C)C=C3)Cl)C=C1 > 7cdcdb8e19134e00 $$$$ 164475 ROtclserve11150011302D 0 0.00000 0.000001106803 46 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 164475 > CC1=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C)C(=CC=C3)Cl)C=CC=C1Cl > 42217b5338847a18 $$$$ 164476 ROtclserve11150011302D 0 0.00000 0.000001106811 46 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 164476 > CC1=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C)C=C(Cl)C=C3)C=CC(=C1)Cl > 68df5243e8bdbd8e $$$$ 164477 ROtclserve11150011302D 0 0.00000 0.000001106816 46 48 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 164477 > CC1=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C)C=CC(=C3)Cl)C=C(Cl)C=C1 > 2db289e039e26baa $$$$ 164478 ROtclserve11150011302D 0 0.00000 0.000001106820 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 164478 > CC1=C(C)C=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC(=C(C)C=C3)C)C=C1 > 4590e40326fe30e8 $$$$ 164479 ROtclserve11150011302D 0 0.00000 0.000001106836 58 60 0 0 0 0 0 0 0 0 1 V2000 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 2 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 13 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 17 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 164479 > CC1=CC(=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C)C=C(C)C=C3C)C(=C1)C)C > 65a9202b8f7bfb66 $$$$ 164480 ROtclserve11150011302D 0 0.00000 0.000001106845 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 164480 > CC1=CC=CC(=C1C)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C)C(=CC=C3)C > ed4887ca3b99f599 $$$$ 164481 ROtclserve11150011302D 0 0.00000 0.000001106849 52 54 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 164481 > CCC1=C(NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(CC)C=CC=C3)C=CC=C1 > 0f12c9240cac0aac $$$$ 164482 ROtclserve11150011302D 0 0.00000 0.000001106868 52 54 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 164482 > CC1=CC=CC(=C1NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C)C=CC=C3C)C > 0582e86dd33c99b3 $$$$ 164483 ROtclserve11150011302D 0 0.00000 0.000001106873 41 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 164483 > CCOC1=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=CC=C1 > 435dd662a05df013 $$$$ 164484 ROtclserve11150011302D 0 0.00000 0.000001106882 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 164484 > CCOC1=CC=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > fc2ba037af455600 $$$$ 164485 ROtclserve11150011302D 0 0.00000 0.000001106898 37 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 164485 > CC1=C(Cl)C=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=C1 > 6496eda67811da0b $$$$ 164486 ROtclserve11150011302D 0 0.00000 0.000001106901 37 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 164486 > CC1=C(NC(=O)NC2=C3C=CC=CC3=CC=C2)C=CC=C1Cl > 8131b3132dafb47c $$$$ 164487 ROtclserve11150011302D 0 0.00000 0.000001106902 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 164487 > 25182-22-3 > FC1=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=CC=C1 > df6bd4330b96e3f2 $$$$ 164488 ROtclserve11150011302D 0 0.00000 0.000001106924 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 164488 > 25182-23-4 > FC1=CC=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=C1 > 9c5f801485814354 $$$$ 164489 ROtclserve11150011302D 0 0.00000 0.000001106943 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 164489 > CC1=C(Cl)C=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=C1 > ca6899adf37eb83c $$$$ 164490 ROtclserve11150011302D 0 0.00000 0.000001106963 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 164490 > CC1=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=CC=C1Cl > 4425318f2695b0df $$$$ 164491 ROtclserve11150011302D 0 0.00000 0.000001106978 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 164491 > CC1=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=CC(=C1)Cl > 539856732bd02815 $$$$ 164492 ROtclserve11150011302D 0 0.00000 0.000001106994 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 164492 > CC1=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=C(Cl)C=C1 > fce84d6b0325bdde $$$$ 164493 ROtclserve11150011302D 0 0.00000 0.000001107011 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 164493 > CC1=CC(=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=C1)C > 66609defe263702b $$$$ 164494 ROtclserve11150011302D 0 0.00000 0.000001107024 39 40 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 164494 > CC(C)N(C(=O)COC1=C(Cl)C=C(Cl)C=C1)C2=CC=CC=C2 > 9d4f3f0d16cd57a7 $$$$ 164495 ROtclserve11150011302D 0 0.00000 0.000001107026 39 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 164495 > CCN(C(=O)COC1=C(Cl)C=C(Cl)C=C1)C2=C(C)C=CC=C2 > fc131087441ddf90 $$$$ 164496 ROtclserve11150011302D 0 0.00000 0.000001107032 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 164496 > CC1=CC(=C(NS(=O)(=O)C2=CC3=C(C=CC=C3)C=C2)C=C1)C > 5af4a88438c9915f $$$$ 164497 ROtclserve11150011302D 0 0.00000 0.000001107044 36 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 164497 > CC1=C(NS(=O)(=O)C2=CC3=C(C=CC=C3)C=C2)C=C(Cl)C=C1 > 7b8859c140c92491 $$$$ 164498 ROtclserve11150011302D 0 0.00000 0.000001107056 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164498 > 7454-73-1 > CC1=CC(=C(NS(=O)(=O)C2=CC=C(Br)C=C2)C=C1)C > e04148b81287d4aa $$$$ 164499 ROtclserve11150011302D 0 0.00000 0.000001107066 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 164499 > CC1=C(NS(=O)(=O)C2=CC=C(Br)C=C2)C=C(Cl)C=C1 > d4a5a1be8a96e910 $$$$ 164500 ROtclserve11150011302D 0 0.00000 0.000001107076 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 164500 > CC1=C(NS(=O)(=O)C2=CC=C(Br)C=C2)C=CC(=C1)Cl > 05f784943b3029d4 $$$$ 164501 ROtclserve11150011302D 0 0.00000 0.000001107085 38 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 164501 > CCNC(=O)NC1=CC=C(C=C1)N(CC)CC > 5740195cb337e776 $$$$ 164502 ROtclserve11150011302D 0 0.00000 0.000001107103 41 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 164502 > CCN(CC)C1=CC=C(NC(=O)NC(C)C)C=C1 > 51f6ef3ed77b919a $$$$ 164503 ROtclserve11150011302D 0 0.00000 0.000001107125 44 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 164503 > 89402-56-2 > CCCCNC(=O)NC1=CC=C(C=C1)N(CC)CC > 9c7e785cac2b96ea $$$$ 164504 ROtclserve11150011302D 0 0.00000 0.000001107136 45 46 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 164504 > CCN(CC)C1=CC=C(NC(=O)NC2=C(C)C=CC=C2)C=C1 > fdcfa5ee27a64dec $$$$ 164505 ROtclserve11150011302D 0 0.00000 0.000001107146 46 47 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 164505 > CCN(CC)C1=CC=C(NC(=O)NC2=C(OC)C=CC=C2)C=C1 > 515dbb47203d0d38 $$$$ 164506 ROtclserve11150011302D 0 0.00000 0.000001107154 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 164506 > CCCCNC(=O)NC1=CC=C(C=C1)N(C)C > 260ef6df5631844e $$$$ 164507 ROtclserve11150011302D 0 0.00000 0.000001107157 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164507 > CN(C)C1=CC=C(NC(=O)NC2=CC(=CC=C2)Cl)C=C1 > d0520f45d368f952 $$$$ 164508 ROtclserve11150011302D 0 0.00000 0.000001107159 40 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 164508 > COC1=C(NC(=O)NC2=CC=C(C=C2)N(C)C)C=CC=C1 > 2d170ab713c5ccf4 $$$$ 164509 ROtclserve11150011302D 0 0.00000 0.000001107160 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 164509 > 4828-50-6 > CN(C)C1=CC=C(NC(=S)NCC=C)C=C1 > c9e785c3578e0c7b $$$$ 164510 ROtclserve11150011302D 0 0.00000 0.000001107164 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 164510 > 3032-42-6 > CCCNC(=O)NC1=CC(=CC=C1)C(F)(F)F > 5daf34b59f602709 $$$$ 164511 ROtclserve11150011302D 0 0.00000 0.000001107183 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164511 > CCCNC(=O)NC1=C(C)C=C(C)C=C1 > 8007ba925371c969 $$$$ 164512 ROtclserve11150011302D 0 0.00000 0.000001107196 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 164512 > CCCNC(=O)NC1=C(C)C(=CC=C1)Cl > 1f4f9c8dbd154396 $$$$ 164513 ROtclserve11150011302D 0 0.00000 0.000001107213 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 164513 > CCCNC(=O)NC1=CC(=C(C)C=C1)Cl > 0d1683ad5bda331c $$$$ 164514 ROtclserve11150011302D 0 0.00000 0.000001107236 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 164514 > CCCNC(=O)NC1=C(OC)C=CC(=C1)Cl > 2ada4bd179e941c4 $$$$ 164515 ROtclserve11150011302D 0 0.00000 0.000001107257 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 164515 > CCCNC(=O)NC1=CC(=CC=C1Cl)C(F)(F)F > df886a41969542a6 $$$$ 164516 ROtclserve11150011302D 0 0.00000 0.000001107274 42 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 164516 > CCCNC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C > 0ecf06c8a519727e $$$$ 164517 ROtclserve11150011302D 0 0.00000 0.000001107296 42 42 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 164517 > CCCCOC(=O)C1=CC=C(NC(=O)NCCC)C=C1 > ee52c968a9be2870 $$$$ 164518 ROtclserve11150011302D 0 0.00000 0.000001107316 35 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 164518 > CCCNC(=O)OC1=CC=C(C=C1)C(=O)OCC > fb5c0334989a400f $$$$ 164519 ROtclserve11150011302D 0 0.00000 0.000001107329 38 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 164519 > CCCNC(=O)OC1=C(C=CC(=C1Cl)C)C(C)C > 2779a734fce9b6ca $$$$ 164520 ROtclserve11150011302D 0 0.00000 0.000001107354 47 49 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 12 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 22 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 164520 > CC1=CC=C(NC(=O)NC2=C(F)C=CC=C2)C=C1NC(=O)NC3=C(F)C=CC=C3 > 2fafe8745a5e2c4e $$$$ 164521 ROtclserve11150011302D 0 0.00000 0.000001107357 53 55 0 0 0 0 0 0 0 0 1 V2000 5.8301 5.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 14 25 1 0 0 0 0 16 26 2 0 0 0 0 12 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 2 0 0 0 0 7 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 8 35 1 0 0 0 0 6 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 164521 > CC1=CC=C(NC(=O)NC2=C(C=CC=C2)C(F)(F)F)C=C1NC(=O)NC3=C(C=CC=C3)C(F)(F)F > 35cce7aebaf4c407 $$$$ 164522 ROtclserve11150011302D 0 0.00000 0.000001107372 53 55 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 4.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 28 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 26 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 164522 > CC1=CC=C(NC(=O)NC2=CC(=CC=C2)C(F)(F)F)C=C1NC(=O)NC3=CC(=CC=C3)C(F)(F)F > dc248a2e847c6d03 $$$$ 164523 ROtclserve11150011302D 0 0.00000 0.000001107384 59 61 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 12 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 164523 > CC1=CC(=C(NC(=O)NC2=CC=C(C)C(=C2)NC(=O)NC3=C(C)C=C(C)C=C3)C=C1)C > 6330c0c7696f0216 $$$$ 164524 ROtclserve11150011302D 0 0.00000 0.000001107387 53 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 12 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 164524 > CC1=CC=C(NC(=O)NC2=C(C)C(=CC=C2)Cl)C=C1NC(=O)NC3=C(C)C(=CC=C3)Cl > 8c42b4ea2555b64a $$$$ 164525 ROtclserve11150011302D 0 0.00000 0.000001107390 53 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 12 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 29 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 164525 > CC1=C(NC(=O)NC2=CC=C(C)C(=C2)NC(=O)NC3=C(C)C=CC(=C3)Cl)C=C(Cl)C=C1 > dce92c16bf8f1c8f $$$$ 164526 ROtclserve11150011302D 0 0.00000 0.000001107391 53 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 12 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 164526 > CC1=C(Cl)C=C(NC(=O)NC2=CC=C(C)C(=C2)NC(=O)NC3=CC(=C(C)C=C3)Cl)C=C1 > ea813444ac4a49ba $$$$ 164527 ROtclserve11150011302D 0 0.00000 0.000001107398 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 164527 > 2008-71-1 > ClC1=CC=CC(=C1)NC(=O)NC2=CC=CC=C2 > 2fd00c754436852a $$$$ 164528 ROtclserve11150011302D 0 0.00000 0.000001107401 43 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 8 21 2 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 164528 > 93619-29-5 > CC(C)COC(=O)C1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1 > b17196d7c429c0ee $$$$ 164529 ROtclserve11150011302D 0 0.00000 0.000001107415 43 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 8 21 2 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 164529 > CCCCOC(=O)C1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1 > 203aace61302a84e $$$$ 164530 ROtclserve11150011302D 0 0.00000 0.000001107429 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 164530 > O=C(NC1=CC=CC=C1)OC2=CC=C(OCC3=CC=CC=C3)C=C2 > 0c77962c1b855498 $$$$ 164531 ROtclserve11150011302D 0 0.00000 0.000001107438 36 37 0 0 0 0 0 0 0 0 1 V2000 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 2 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 11 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 164531 > 29194-60-3 > CCOC(=O)C1=CC=C(OC(=O)NC2=CC=CC=C2)C=C1 > 14e1a1bc51e6595c $$$$ 164532 ROtclserve11150011302D 0 0.00000 0.000001107448 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 164532 > CCC1=CC(=CC(=C1)OC(=O)NC2=CC=CC=C2)C > a78e856bdc1f2738 $$$$ 164533 ROtclserve11150011302D 0 0.00000 0.000001107452 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 164533 > 54964-90-8 > COC1=C(NC(=O)NC2=CC(=CC=C2)Cl)C=CC=C1 > bb6884e22e528399 $$$$ 164534 ROtclserve11150011302D 0 0.00000 0.000001107453 47 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 164534 > COC1=C(NC(=O)NC2=CC=C(C=C2)C(=O)OCC(C)C)C=CC=C1 > af5972406507b4d4 $$$$ 164535 ROtclserve11150011302D 0 0.00000 0.000001107454 47 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 164535 > 76393-55-0 > CCCCOC(=O)C1=CC=C(NC(=O)NC2=C(OC)C=CC=C2)C=C1 > 4eb3f8bccf40459a $$$$ 164536 ROtclserve11150011302D 0 0.00000 0.000001107472 45 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 13 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 164536 > COC1=C(NC(=O)OC2=CC=C(OCC3=CC=CC=C3)C=C2)C=CC=C1 > a321a34b6d91b4e2 $$$$ 164537 ROtclserve11150011302D 0 0.00000 0.000001107481 40 41 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 164537 > CCOC(=O)C1=CC=C(OC(=O)NC2=C(OC)C=CC=C2)C=C1 > 6c11c12002f2779c $$$$ 164538 ROtclserve11150011302D 0 0.00000 0.000001107491 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 164538 > CCCCNC(=O)NC1=C(Cl)C=CC=C1 > 10e6d1d4548c3611 $$$$ 164539 ROtclserve11150011302D 0 0.00000 0.000001107514 45 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 19 2 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 164539 > CCCCNC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C > d42d09059f9eba30 $$$$ 164540 ROtclserve11150011302D 0 0.00000 0.000001107534 45 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 19 2 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 164540 > CCCCNC(=O)NC1=CC=C(C=C1)C(=O)OCCCC > 771541de379bab60 $$$$ 164541 ROtclserve11150011302D 0 0.00000 0.000001107543 43 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 164541 > CCCCNC(=O)OC1=CC=C(OCC2=CC=CC=C2)C=C1 > d340277abce05112 $$$$ 164542 ROtclserve11150011302D 0 0.00000 0.000001107548 38 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 164542 > CCCCNC(=O)OC1=CC=C(C=C1)C(=O)OCC > 2887773eaf0e2eec $$$$ 164543 ROtclserve11150011302D 0 0.00000 0.000001107552 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 164543 > COC1=CC=C(NC(=O)NC2=CC=C(Br)C=C2)C=C1 > 78d3dad0fc186807 $$$$ 164544 ROtclserve11150011302D 0 0.00000 0.000001107557 43 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 8 22 2 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 164544 > CC(C)COC(=O)C1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > 72defc2a6385791e $$$$ 164545 ROtclserve11150011302D 0 0.00000 0.000001107567 43 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 8 22 2 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 164545 > CCCCOC(=O)C1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1 > 5bb0b07a28cc88cf $$$$ 164546 ROtclserve11150011302D 0 0.00000 0.000001107581 34 35 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164546 > COC1=C(NC(=O)NC2=CC=C(Cl)C=C2)C=CC(=C1)[N+]([O-])=O > 6467270e2136a15b $$$$ 164547 ROtclserve11150011302D 0 0.00000 0.000001107583 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 164547 > CCOC(=O)C1=CC=C(OC(=O)NC2=CC=C(Cl)C=C2)C=C1 > 85812f146012bfa9 $$$$ 164548 ROtclserve11150011302D 0 0.00000 0.000001107591 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164548 > CCC1=CC(=CC(=C1)OC(=O)NC2=CC=C(Cl)C=C2)C > 82598c13f9b38877 $$$$ 164549 ROtclserve11150011302D 0 0.00000 0.000001107606 39 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 164549 > CC(C)CC1=CC=C(OC(=O)NC2=CC=C(Cl)C=C2)C=C1 > 332627cb12f0e273 $$$$ 164550 ROtclserve11150011302D 0 0.00000 0.000001107627 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164550 > CCC1=CC(=CC(=C1)OC(=O)NC2=CC(=CC=C2)Cl)C > d64d6718fa819b4e $$$$ 164551 ROtclserve11150011302D 0 0.00000 0.000001107638 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 13 1 18 -1 M END > 164551 > 16939-24-5 > CC1=C(NS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=CC=C1Cl > 47163ad678b15f10 $$$$ 164552 ROtclserve11150011302D 0 0.00000 0.000001107649 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 13 1 18 -1 M END > 164552 > CC1=C(NS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=C(Cl)C=C1 > 0e57b1f8813f13ce $$$$ 164553 ROtclserve11150011302D 0 0.00000 0.000001107660 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 13 1 18 -1 M END > 164553 > 16939-23-4 > CC1=C(NS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=CC(=C1)Cl > 150503994ab605ff $$$$ 164554 ROtclserve11150011302D 0 0.00000 0.000001107671 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 13 1 18 -1 M END > 164554 > 16937-29-4 > CC1=C(Cl)C=C(NS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=C1 > c8483496f7e24a4f $$$$ 164555 ROtclserve11150011302D 0 0.00000 0.000001107689 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 164555 > CC1=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=CC=C1Cl > b35249e82139bd58 $$$$ 164556 ROtclserve11150011302D 0 0.00000 0.000001107690 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 164556 > CC1=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C(Cl)C=C1 > de7e731bd73b7351 $$$$ 164557 ROtclserve11150011302D 0 0.00000 0.000001107691 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 164557 > CC1=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=CC(=C1)Cl > da92f3a36c30a0fa $$$$ 164558 ROtclserve11150011302D 0 0.00000 0.000001107692 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 164558 > CC1=C(Cl)C=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1 > dec6534ca6f2074b $$$$ 164559 ROtclserve11150011302D 0 0.00000 0.000001107694 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 164559 > CC1=C(NC(=O)C2=CC(=CC=C2)[N+]([O-])=O)C=CC=C1Cl > 08298998b7ca8f7d $$$$ 164560 ROtclserve11150011302D 0 0.00000 0.000001107696 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 164560 > ClC1=C(NC(=O)OCC(Cl)(Cl)Cl)C=CC=C1 > fd7b2ef005c84780 $$$$ 164561 ROtclserve11150011302D 0 0.00000 0.000001107698 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 164561 > ClC1=CC=CC(=C1)NC(=O)OCC(Cl)(Cl)Cl > 055f3da50f0251a0 $$$$ 164562 ROtclserve11150011302D 0 0.00000 0.000001107702 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 164562 > 28126-22-9 > CNC(=O)OCC(Cl)(Cl)Cl > 03e8f1507fe9b659 $$$$ 164563 ROtclserve11150011302D 0 0.00000 0.000001107705 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 164563 > CC1=C(NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C=CC=C1Cl > b99b88776bce3fee $$$$ 164564 ROtclserve11150011302D 0 0.00000 0.000001107707 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 164564 > CC1=C(NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C=C(Cl)C=C1 > 0dc0edd0cf71b19c $$$$ 164565 ROtclserve11150011302D 0 0.00000 0.000001107710 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 164565 > CCC1=C(NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C=CC=C1 > 9a88f4f570784469 $$$$ 164566 ROtclserve11150011302D 0 0.00000 0.000001107715 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 164566 > CC1=CC=CC(=C1NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C > c86aba4c46ce7eef $$$$ 164567 ROtclserve11150011302D 0 0.00000 0.000001107718 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 164567 > 13142-34-2 > CC1=CC(=C(NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C=C1)C > 887069110b5afa09 $$$$ 164568 ROtclserve11150011302D 0 0.00000 0.000001107720 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 164568 > CC1=C(Cl)C=C(NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C=C1 > deddc4888ce808ed $$$$ 164569 ROtclserve11150011302D 0 0.00000 0.000001107723 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 164569 > CC1=C(NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C=CC(=C1)Cl > 4271bf76f16d8522 $$$$ 164570 ROtclserve11150011302D 0 0.00000 0.000001107726 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 164570 > COC1=C(NC(=O)NC2=CC(=C(Cl)C=C2)Cl)C=C(Cl)C=C1 > a3f711b8065b5510 $$$$ 164571 ROtclserve11150011302D 0 0.00000 0.000001107727 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 164571 > CCC1=CC(=CC(=C1)OC(=O)NC2=CC(=C(Cl)C=C2)Cl)C > fb1a63f3523c1b91 $$$$ 164572 ROtclserve11150011302D 0 0.00000 0.000001107742 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 164572 > 15145-34-3 > OCCNC(=O)NC1=CC(=C(Cl)C=C1)Cl > 512a07c820f35fd8 $$$$ 164573 ROtclserve11150011302D 0 0.00000 0.000001107759 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 164573 > 20828-26-6 > CCN(C[CH](O)COCC=C)C1=CC=CC=C1 > 5250f84e761777db $$$$ 164574 ROtclserve11150011302D 0 0.00000 0.000001107773 35 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 164574 > 20734-33-2 > COCCCNC[CH](O)COCC=C > e24ac1890ac1a997 $$$$ 164575 ROtclserve11150011302D 0 0.00000 0.000001107782 39 39 0 0 0 0 0 0 0 0 1 V2000 4.5411 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -3.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6750 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -2.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -2.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -2.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -3.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -4.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -4.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -4.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -4.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 2.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 4.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 4.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 9 15 2 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 164575 > 20734-39-8 > CN(C[CH](O)COCC=C)C[CH]1CCCO1 > 721af861fac1a9d8 $$$$ 164576 ROtclserve11150011302D 0 0.00000 0.000001107798 41 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > 164576 > 20734-40-1 > CN(C[CH](O)COCC=C)C1CCCCC1 > 6bb4dd866d4d2052 $$$$ 164577 ROtclserve11150011302D 0 0.00000 0.000001107801 35 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 164577 > CN(C[CH](O)COCC=C)C1=CC=CC=C1 > 070340c3f192dd51 $$$$ 164578 ROtclserve11150011302D 0 0.00000 0.000001107819 37 36 0 0 0 0 0 0 0 0 1 V2000 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > 164578 > 20734-36-5 > CCCCN(C)C[CH](O)COCC=C > 98e40b949a594e6f $$$$ 164579 ROtclserve11150011302D 0 0.00000 0.000001107828 52 51 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 11 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > 164579 > 20828-23-3 > CC(C)CCN(CCC(C)C)C[CH](O)COCC=C > ba30fdd1cece4291 $$$$ 164580 ROtclserve11150011302D 0 0.00000 0.000001107844 61 60 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1445 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7645 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 M END > 164580 > CCCCCCCCCCCCN(C)C[CH](O)COCC=C > 99becf0120926b54 $$$$ 164581 ROtclserve11150011302D 0 0.00000 0.000001107859 46 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 M END > 164581 > 20734-38-7 > CC(C)CN(CC(C)C)C[CH](O)COCC=C > 4a742bb7d6722db4 $$$$ 164582 ROtclserve11150011302D 0 0.00000 0.000001107866 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M END > 164582 > 20734-41-2 > C[CH]1CCN(CC1)C[CH](O)COCC=C > 2f5871137157ad2f $$$$ 164583 ROtclserve11150011302D 0 0.00000 0.000001107879 42 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6551 3.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 2.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 164583 > CN(C[CH](O)COC1=CC=CC=C1)C[CH]2CCCO2 > 345c844e193e7a5c $$$$ 164584 ROtclserve11150011302D 0 0.00000 0.000001107895 43 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 19 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 164584 > ClC1=CC(=C(OCC(=O)N(CCC#N)C2CCCCC2)C=C1)Cl > b1213889ee86b2df $$$$ 164585 ROtclserve11150011302D 0 0.00000 0.000001107896 35 36 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 19 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164585 > CC1=C(C=C(NC(=O)COC2=C(Cl)C=C(Cl)C(=C2)Cl)C=C1)[N+]([O-])=O > 998a858df2407aa0 $$$$ 164586 ROtclserve11150011302D 0 0.00000 0.000001107917 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164586 > CC1=C(C)C=C(NC(=O)NC2=C(C)C(=CC=C2)Cl)C=C1 > 8164e99ddab234b9 $$$$ 164587 ROtclserve11150011302D 0 0.00000 0.000001107919 35 36 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164587 > CC1=CC(=C(NC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=C1)[N+]([O-])=O > c8d048f4e97b1658 $$$$ 164588 ROtclserve11150011302D 0 0.00000 0.000001107934 35 36 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164588 > CC1=CC(=C(NC(=O)COC2=CC=C(Cl)C=C2)C=C1)[N+]([O-])=O > 3155dea648c17694 $$$$ 164589 ROtclserve11150011302D 0 0.00000 0.000001107948 35 36 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164589 > CC1=CC=C(C=C1NC(=O)COC2=C(Cl)C=C(Cl)C=C2)[N+]([O-])=O > 5e1b8e361d097877 $$$$ 164590 ROtclserve11150011302D 0 0.00000 0.000001107964 39 40 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164590 > CC1=C(C)C=C(NC(=O)NC2=CC(=CC=C2C)[N+]([O-])=O)C=C1 > 60c497d0c9f9c222 $$$$ 164591 ROtclserve11150011302D 0 0.00000 0.000001107966 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 164591 > 18823-69-3 > CC1=C(C)C=C(NC(=O)C(Cl)(Cl)Cl)C=C1 > cbff2136ebeb18fd $$$$ 164592 ROtclserve11150011302D 0 0.00000 0.000001107976 35 36 0 0 0 0 0 0 0 0 2 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 19 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164592 > CC1=CC(=C(NC(=O)COC2=C(Cl)C=C(Cl)C(=C2)Cl)C=C1)[N+]([O-])=O > c5e81bc479a1af58 $$$$ 164593 ROtclserve11150011302D 0 0.00000 0.000001107992 42 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 164593 > CCCCCCCNC(=O)NC1=C(C)C(=CC=C1)Cl > ba3cba1f6fcd1b6e $$$$ 164594 ROtclserve11150011302D 0 0.00000 0.000001108005 45 46 0 0 0 0 0 0 0 0 2 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 18 28 2 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164594 > CC1=CC=C(C=C1NC(=O)SCCOC(=O)COC2=CC=C(Cl)C=C2)[N+]([O-])=O > 9212a38ed0aa81a7 $$$$ 164595 ROtclserve11150011302D 0 0.00000 0.000001108016 44 44 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164595 > CCCCCCCNC(=O)NC1=CC(=CC=C1C)[N+]([O-])=O > 5faf5bead3aae4f5 $$$$ 164596 ROtclserve11150011302D 0 0.00000 0.000001108024 35 36 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164596 > CC1=CC=C(C=C1NC(=O)COC2=CC=C(Cl)C=C2)[N+]([O-])=O > 8d78f559f86786a6 $$$$ 164597 ROtclserve11150011302D 0 0.00000 0.000001108045 35 36 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 19 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164597 > CC1=CC=C(C=C1NC(=O)COC2=C(Cl)C=C(Cl)C(=C2)Cl)[N+]([O-])=O > 2a84b708f5508452 $$$$ 164598 ROtclserve11150011302D 0 0.00000 0.000001108065 24 24 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164598 > CC1=C(C=C(NC(=O)C(Cl)(Cl)Cl)C=C1)[N+]([O-])=O > 3663dce623575b39 $$$$ 164599 ROtclserve11150011302D 0 0.00000 0.000001108083 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 164599 > CC1=C(C)C=C(NC(=O)COC2=C(Cl)C=C(Cl)C(=C2)Cl)C=C1 > 725ae33661e29236 $$$$ 164600 ROtclserve11150011302D 0 0.00000 0.000001108101 43 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 16 26 2 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 164600 > CC1=C(Cl)C=CC(=C1)NC(=O)SCCOC(=O)COC2=CC=C(Cl)C=C2 > c134ecf2b68aea19 $$$$ 164601 ROtclserve11150011302D 0 0.00000 0.000001108119 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164601 > CC1=CC=C(C=C1NC(=O)C(Cl)(Cl)Cl)[N+]([O-])=O > 9429d5a7276808a1 $$$$ 164602 ROtclserve11150011302D 0 0.00000 0.000001108124 43 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 19 26 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 164602 > CC1=CC=C(NC(=O)OCCSC(=O)COC2=C(Cl)C=C(Cl)C=C2)C=C1 > 41bc113932272e9a $$$$ 164603 ROtclserve11150011302D 0 0.00000 0.000001108125 51 52 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 20 27 2 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 164603 > CC1=CC=C(NC(=O)OCCSCCOC(=O)NC2=CC=C(C)C=C2)C=C1 > 5dc206a9ec817770 $$$$ 164604 ROtclserve11150011302D 0 0.00000 0.000001108129 66 68 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 18 27 1 0 0 0 0 21 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 17 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 35 42 1 0 0 0 0 41 43 1 0 0 0 0 29 44 2 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 7 47 1 0 0 0 0 11 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 38 65 1 0 0 0 0 42 66 1 0 0 0 0 M END > 164604 > ClC1=CC=C(OCC(=O)N(CCOC(=O)COC2=C(Cl)C=C(Cl)C(=C2)Cl)CCOC(=O)COC3=C(Cl)C=C(Cl)C(=C3)Cl)C=C1 > 52a416df1d6025ee $$$$ 164605 ROtclserve11150011302D 0 0.00000 0.000001108135 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 3 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M END > 164605 > ClC1=CC=C(OCOC(=O)N(CC2=C(Cl)C=C(Cl)C=C2)C#N)C=C1 > a6fb8537a6abbd7f $$$$ 164606 ROtclserve11150011302D 0 0.00000 0.000001108143 114114 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0105 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6305 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 12 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 31 43 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 31 48 2 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 41101 1 0 0 0 0 41102 1 0 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 43105 1 0 0 0 0 44106 1 0 0 0 0 44107 1 0 0 0 0 45108 1 0 0 0 0 45109 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 47114 1 0 0 0 0 M END > 164606 > CCCCCCCCCCCCNC(=O)OCCN(CCOC(=O)NCCCCCCCCCCCC)C(=O)COC1=CC=C(Cl)C=C1 > c30ed6730003db5a $$$$ 164607 ROtclserve11150011302D 0 0.00000 0.000001108144 36 37 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 164607 > COC1=C(OC(=O)NC2=CC(=C(C)C=C2)[N+]([O-])=O)C=CC=C1 > ffaa36a0dcb4f60e $$$$ 164608 ROtclserve11150011302D 0 0.00000 0.000001108148 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164608 > COC1=C(OC(=O)NC2=C(F)C=CC=C2)C=CC=C1 > 93cf216b003df775 $$$$ 164609 ROtclserve11150011302D 0 0.00000 0.000001108152 39 40 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164609 > CSC1=C(C)C=C(OC(=O)NC2=CC(=C(C)C=C2)[N+]([O-])=O)C=C1 > b75dc60813f25b9a $$$$ 164610 ROtclserve11150011302D 0 0.00000 0.000001108156 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164610 > CSC1=CC=C(OC(=O)NC2=C(F)C=CC=C2)C=C1 > 6c0ab676408013b7 $$$$ 164611 ROtclserve11150011302D 0 0.00000 0.000001108163 36 37 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 164611 > COC1=C(OC(=O)NC2=CC(=CC=C2C)[N+]([O-])=O)C=CC=C1 > dcf9b00b862e124c $$$$ 164612 ROtclserve11150011302D 0 0.00000 0.000001108167 38 40 0 0 0 0 0 0 0 0 1 V2000 4.9889 -1.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7619 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -1.3112 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 2.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -0.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 0.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 0.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -2.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -2.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 12 22 1 0 0 0 0 10 23 2 0 0 0 0 10 24 2 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 164612 > O[CH](COC1=CC=C(Cl)C=C1)CN2C(=O)C3=C(C=CC=C3)S2(=O)=O > 379577c370f393d8 $$$$ 164613 ROtclserve11150011302D 0 0.00000 0.000001108175 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3581 3.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 3.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 4.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 4.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 4.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164613 > O[CH](COC1=CC=C(Cl)C=C1)CN2C(=O)CCC2=O > 5bfcbdfad757bb82 $$$$ 164614 ROtclserve11150011302D 0 0.00000 0.000001108188 19 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 1 9 1 M END > 164614 > 51-15-0 > C[N+]1=CC=CC=C1C=NO > bf9a222ee911c129 $$$$ 164615 ROtclserve11150011302D 0 0.00000 0.000001108189 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 164615 > OCCNC(=O)NC1=C(F)C=CC=C1 > abe55e0786c91c5c $$$$ 164616 ROtclserve11150011302D 0 0.00000 0.000001108213 36 35 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -0.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 1.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164616 > 45242-94-2 > O[CH](OCCCCCCO[CH](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl > 73c9b9ac16221183 $$$$ 164617 ROtclserve11150011302D 0 0.00000 0.000001108217 26 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 164617 > 13051-29-1 > CC(=O)OCC(CO)(CO)CO > b2e1785c07feabb6 $$$$ 164618 ROtclserve11150011302D 0 0.00000 0.000001108221 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 164618 > ClC1=CC=C(C=C1)C(=O)NC(NC(=O)C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl > b24eba34c99d81cd $$$$ 164619 ROtclserve11150011302D 0 0.00000 0.000001108228 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 14 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 164619 > CC(C)S[CH](OC(=O)COC1=C(Cl)C=CC=C1)C(Cl)(Cl)Cl > 2093640814eec631 $$$$ 164620 ROtclserve11150011302D 0 0.00000 0.000001108240 35 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 164620 > CC(C)S[CH](OC(=O)COC1=C(Cl)C=C(Cl)C=C1)C(Cl)(Cl)Cl > 57dab1e2f634a9cc $$$$ 164621 ROtclserve11150011302D 0 0.00000 0.000001108250 35 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 164621 > CC(C)S[CH](OC(=O)COC1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl > 7815eb3ca3da1169 $$$$ 164622 ROtclserve11150011302D 0 0.00000 0.000001108271 40 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.4239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5211 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 3.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 2.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 -0.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1946 3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 21 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 M END > 164622 > ClC1=C(OCC2=NC(=S)NN2)C=CC=C1.C3CCNCC3 > c5177ef507e1f608 $$$$ 164623 ROtclserve11150011302D 0 0.00000 0.000001108272 45 46 0 0 0 0 0 0 0 0 2 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 21 28 1 0 0 0 0 18 29 2 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 24 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164623 > CC1=CC=C(C=C1NC(=O)SCCOC(=O)COC2=C(Cl)C=C(Cl)C=C2)[N+]([O-])=O > 821c9efdb5dcf473 $$$$ 164624 ROtclserve11150011302D 0 0.00000 0.000001108278 28 28 0 0 0 0 0 0 0 0 1 V2000 6.5015 1.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 -0.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 164624 > CC1(C)C(O)(C#N)C(C)(C)C1(O)C#N > 32b45558177b6f88 $$$$ 164625 ROtclserve11150011302D 0 0.00000 0.000001108280 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164625 > 37076-88-3 > O=CC1=CC=C(OC(=O)NC2=CC=CC=C2)C=C1 > a0149eb2f26ac818 $$$$ 164626 ROtclserve11150011302D 0 0.00000 0.000001108283 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 164626 > CC1=C(Cl)C=CC(=C1)OC(=O)NC2=C(C)C(=CC=C2)Cl > cf36da0a988bc879 $$$$ 164627 ROtclserve11150011302D 0 0.00000 0.000001108286 27 27 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 4 1 -1 2 1 15 1 17 -1 M END > 164627 > 2544-94-7 > CCOCC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O > e81b73739187574f $$$$ 164628 ROtclserve11150011302D 0 0.00000 0.000001108302 30 31 0 0 0 0 0 0 0 0 1 V2000 8.9282 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 5 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 8 22 1 0 0 0 0 6 23 1 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M END > 164628 > FC(F)(F)C1=C(NC(=O)OC2=C(Cl)C=C(Cl)C=C2)C=CC=C1 > b3ac476d783bc668 $$$$ 164629 ROtclserve11150011302D 0 0.00000 0.000001108305 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 164629 > CC1=C(NC(=O)OC2=C(Cl)C=C(Cl)C=C2)C=CC=C1Cl > ae78773c8845fe01 $$$$ 164630 ROtclserve11150011302D 0 0.00000 0.000001108307 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164630 > CC1=C(NC(=O)OC2=CC=C(Cl)C=C2)C=CC=C1Cl > 7f04b80f9b42ed99 $$$$ 164631 ROtclserve11150011302D 0 0.00000 0.000001108309 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M END > 164631 > CC1=C(NC(=O)OC2=C(Cl)C=C(Cl)C(=C2)Cl)C=CC=C1Cl > 6dc505b13805000f $$$$ 164632 ROtclserve11150011302D 0 0.00000 0.000001108313 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 164632 > CC[CH](C)NC(=O)NC1=C(C)C(=CC=C1)Cl > 333583507041c52c $$$$ 164633 ROtclserve11150011302D 0 0.00000 0.000001108317 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 164633 > CC(C)CCNC(=O)NC1=C(C)C(=CC=C1)Cl > 115969f56ce5c9a3 $$$$ 164634 ROtclserve11150011302D 0 0.00000 0.000001108328 48 48 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 12 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 164634 > CCCCCCCCCNC(=O)NC1=C(C)C(=CC=C1)Cl > 84bd1327912e803e $$$$ 164635 ROtclserve11150011302D 0 0.00000 0.000001108335 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164635 > CC[CH](C)NC(=O)NC1=C(C=CC=C1)C(F)(F)F > ecf8e52179c1df4a $$$$ 164636 ROtclserve11150011302D 0 0.00000 0.000001108345 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164636 > CC(C)CNC(=O)NC1=C(C=CC=C1)C(F)(F)F > f6c1ddaa1b9b556a $$$$ 164637 ROtclserve11150011302D 0 0.00000 0.000001108362 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 18 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164637 > CC1=CC=C(C=C1NC(=O)OC2=C(Cl)C=C(Cl)C=C2)[N+]([O-])=O > 0590e4912f5ff8a9 $$$$ 164638 ROtclserve11150011302D 0 0.00000 0.000001108363 32 33 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 164638 > CC1=CC=C(C=C1NC(=O)OC2=CC=C(Cl)C=C2)[N+]([O-])=O > f3a1f50ec10232f5 $$$$ 164639 ROtclserve11150011302D 0 0.00000 0.000001108364 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 164639 > CCCCCNC(=O)NC1=C(C)C(=CC=C1)Cl > 8717fa766f386c4f $$$$ 164640 ROtclserve11150011302D 0 0.00000 0.000001108381 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 19 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 164640 > CC1=C(OCC(=O)NC2=NC(=NC(=N2)N)N)C=CC(=C1)Cl > d3c2a1771535bbf5 $$$$ 164641 ROtclserve11150011302D 0 0.00000 0.000001108394 31 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 17 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 164641 > NC1=NC(=NC(=N1)NC(=O)COC2=C(Cl)C=C(Cl)C(=C2)Cl)N > b5b7e5853ebc907d $$$$ 164642 ROtclserve11150011302D 0 0.00000 0.000001108409 39 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 164642 > CCCCCCNC(=O)NC1=C(C)C(=CC=C1)Cl > f7e4d3cd370dc73b $$$$ 164643 ROtclserve11150011312D 0 0.00000 0.00000121272 55399-40-1 207220 0 0 0 0 0 0 0 0 3 V2000 8.9636 0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2726 1.3035 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 7.9733 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3180 0.9088 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9450 0.5111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4806 0.3254 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3216 1.6125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0647 2.2817 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2786 -0.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3965 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9231 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8736 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 3.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6947 2.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 -1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7340 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5922 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4419 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6345 -1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 -0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 3.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2403 2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5647 3.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 -0.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 1.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 -1.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8735 -2.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8060 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5865 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2832 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4196 2.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7391 -2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5856 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5565 -2.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8798 4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5374 3.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3079 4.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7388 -2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9524 -1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9300 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 4.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8592 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 3.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2589 4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4986 5.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -0.1982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 0.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0437 -3.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8931 -3.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7268 -2.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9510 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0346 -4.2803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2107 -2.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3866 -4.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 4.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0021 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4668 3.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5050 4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -3.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -4.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4050 -2.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6941 -1.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0342 -5.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 -4.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 5.1050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 5.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4179 2.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5049 4.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -1.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4862 -0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6258 1.9153 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.0173 5.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0309 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7827 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7386 0.9217 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.5769 1.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0295 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 0.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1751 -0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1171 1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 0.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4634 2.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 0.5665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5447 2.9578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 1.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7307 0.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 0.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2316 -0.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 -1.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1302 -1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 -2.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3256 -0.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 2.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0555 2.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 2.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 1.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 1.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6345 1.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 1.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 -1.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 -2.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2595 -2.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 -2.7839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4874 -2.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1861 -2.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6864 -2.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6527 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2030 0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5203 0.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7358 -0.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9015 -1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5498 1.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0258 2.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2895 2.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0108 -3.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3350 -2.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7772 -1.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1752 -1.2029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3940 -0.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1229 -2.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 -2.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6563 4.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 4.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 2.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 2.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 1.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 1.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 1.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 0.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 5.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4368 3.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -1.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0701 -3.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 -2.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3999 -1.9998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0813 -2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4027 -3.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4809 -3.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 3.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 3.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 3.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 2.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8486 3.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 -2.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 1.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 0.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4715 -3.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4105 -3.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5330 -4.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2568 -4.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 5.5553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 5.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 4.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1937 5.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0680 3.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7613 4.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -3.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -2.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2838 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 -5.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 -5.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 5.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 4.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3885 3.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 4.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -1.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0714 0.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9338 -0.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6373 5.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3685 1.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9970 0.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6486 0.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0619 1.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 37 56 2 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 41 60 1 0 0 0 0 43 61 1 0 0 0 0 45 62 1 0 0 0 0 47 63 1 0 0 0 0 49 64 1 0 0 0 0 51 65 1 0 0 0 0 52 66 1 0 0 0 0 55 67 2 0 0 0 0 56 68 1 0 0 0 0 57 69 1 0 0 0 0 57 70 1 0 0 0 0 58 71 2 0 0 0 0 58 72 1 0 0 0 0 59 73 2 0 0 0 0 60 74 1 0 0 0 0 60 75 2 0 0 0 0 61 76 1 0 0 0 0 62 77 1 0 0 0 0 62 78 2 0 0 0 0 63 79 1 0 0 0 0 64 80 1 0 0 0 0 64 81 2 0 0 0 0 65 82 1 0 0 0 0 66 83 1 0 0 0 0 67 84 1 0 0 0 0 69 85 1 0 0 0 0 69 86 1 0 0 0 0 70 87 1 0 0 0 0 72 88 1 0 0 0 0 76 89 1 0 0 0 0 76 90 2 0 0 0 0 79 91 2 0 0 0 0 79 92 1 0 0 0 0 82 93 1 0 0 0 0 82 94 2 0 0 0 0 83 95 1 0 0 0 0 83 96 2 0 0 0 0 86 97 1 0 0 0 0 87 98 1 0 0 0 0 88 99 2 0 0 0 0 92100 1 0 0 0 0 97101 1 0 0 0 0 98102 1 0 0 0 0 100103 1 0 0 0 0 101104 2 0 0 0 0 101105 1 0 0 0 0 101106 1 0 0 0 0 103107 1 0 0 0 0 11 13 1 0 0 0 0 21 23 1 0 0 0 0 25 26 1 0 0 0 0 15 27 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 31 32 1 0 0 0 0 18 33 2 0 0 0 0 34 35 1 0 0 0 0 36 38 1 0 0 0 0 56 67 1 0 0 0 0 86 87 1 0 0 0 0 73 88 1 0 0 0 0 103106 1 0 0 0 0 1108 1 0 0 0 0 1109 1 0 0 0 0 3110 1 0 0 0 0 10111 1 0 0 0 0 13112 1 0 0 0 0 20113 1 0 0 0 0 21114 1 0 0 0 0 22115 1 0 0 0 0 23116 1 0 0 0 0 24117 1 0 0 0 0 24118 1 0 0 0 0 24119 1 0 0 0 0 26120 1 0 0 0 0 28121 1 0 0 0 0 32122 1 0 0 0 0 33123 1 0 0 0 0 34124 1 0 0 0 0 37125 1 0 0 0 0 40126 1 0 0 0 0 41127 1 0 0 0 0 41128 1 0 0 0 0 42129 1 0 0 0 0 42130 1 0 0 0 0 42131 1 0 0 0 0 43132 1 0 0 0 0 43133 1 0 0 0 0 44134 1 0 0 0 0 44135 1 0 0 0 0 44136 1 0 0 0 0 45137 1 0 0 0 0 45138 1 0 0 0 0 46139 1 0 0 0 0 46140 1 0 0 0 0 46141 1 0 0 0 0 47142 1 0 0 0 0 47143 1 0 0 0 0 48144 1 0 0 0 0 48145 1 0 0 0 0 48146 1 0 0 0 0 49147 1 0 0 0 0 49148 1 0 0 0 0 50149 1 0 0 0 0 50150 1 0 0 0 0 50151 1 0 0 0 0 51152 1 0 0 0 0 51153 1 0 0 0 0 52154 1 0 0 0 0 52155 1 0 0 0 0 53156 1 0 0 0 0 53157 1 0 0 0 0 53158 1 0 0 0 0 54159 1 0 0 0 0 54160 1 0 0 0 0 54161 1 0 0 0 0 55162 1 0 0 0 0 57163 1 0 0 0 0 59164 1 0 0 0 0 61165 1 0 0 0 0 61166 1 0 0 0 0 63167 1 0 0 0 0 63168 1 0 0 0 0 65169 1 0 0 0 0 65170 1 0 0 0 0 66171 1 0 0 0 0 66172 1 0 0 0 0 68173 1 0 0 0 0 68174 1 0 0 0 0 68175 1 0 0 0 0 69176 1 0 0 0 0 72177 1 0 0 0 0 73178 1 0 0 0 0 74179 1 0 0 0 0 74180 1 0 0 0 0 77181 1 0 0 0 0 77182 1 0 0 0 0 80183 1 0 0 0 0 80184 1 0 0 0 0 84185 1 0 0 0 0 84186 1 0 0 0 0 84187 1 0 0 0 0 85188 1 0 0 0 0 86189 1 0 0 0 0 87190 1 0 0 0 0 89191 1 0 0 0 0 89192 1 0 0 0 0 92193 1 0 0 0 0 93194 1 0 0 0 0 93195 1 0 0 0 0 95196 1 0 0 0 0 95197 1 0 0 0 0 98198 1 0 0 0 0 98199 1 0 0 0 0 99200 1 0 0 0 0 100201 1 0 0 0 0 100202 1 0 0 0 0 102203 1 0 0 0 0 103204 1 0 0 0 0 107205 1 0 0 0 0 107206 1 0 0 0 0 107207 1 0 0 0 0 M CHG 5 4 1 6 1 7 1 8 1 105 -1 M RAD 1 2 2 M END > 164643 > 55399-40-1 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468(CC%10OC(C(O)C%10O)N%11C=CC(=N)NC%11=O)[N+]%12=CN(C%13OC(CO)C(OP([O-])(=O)O1)C%13O)C%14=C%12C=C(C)C(=C%14)C)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > 4254c9cc0910466b $$$$ 164644 ROtclserve11150011312D 0 0.00000 0.00000121273 54635-00-6 211226 0 0 0 0 0 0 0 0 3 V2000 8.9730 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9236 -0.4766 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 7.9946 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5956 0.2504 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3547 -1.2983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7172 -1.4550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1795 0.1914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7866 0.4412 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5865 0.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2524 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4869 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9979 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3347 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0318 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7675 -2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7666 -1.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2299 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2289 -0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5956 1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 -2.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9694 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3507 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7581 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0911 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8799 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7150 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9496 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0224 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4119 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0111 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2866 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9622 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2866 1.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 0.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 2.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3759 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7497 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0910 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7925 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4685 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8046 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5115 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6420 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7595 -4.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 -3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3769 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6017 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9369 2.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0794 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6732 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6152 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7032 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3122 -5.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0543 -3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7686 3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 4.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 0.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 2.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3361 3.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9866 2.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5967 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5342 -3.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5989 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4759 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0046 -6.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2900 -5.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -3.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 -4.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 3.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3189 3.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6893 3.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0999 4.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5881 1.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7264 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1607 -2.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0368 -0.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 -3.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1818 -4.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 -5.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 -4.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5968 2.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5218 5.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 1.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 2.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3235 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3901 2.4935 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9475 6.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3043 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1597 3.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1544 3.4653 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.9812 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2485 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 -1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 -0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3841 -0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 -1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 -1.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1853 0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 0.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -1.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3541 -1.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5125 0.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 1.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 0.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8690 1.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9538 -0.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 -3.8667 0.0000 H 0 0 0 0 0 0 0 0 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CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468(CC%10OC(C(O)C%10O)N%11C=NC%12=C%11N=CN%13C=CN=C%12%13)[N+]%14=CN(C%15OC(CO)C(OP([O-])(=O)O1)C%15O)C%16=C%14C=C(C)C(=C%16)C)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > 4a900d012e074afb $$$$ 164645 ROtclserve11150011312D 0 0.00000 0.00000121274 53539-62-1 209223 0 0 0 0 0 0 0 0 3 V2000 8.8415 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 -0.4766 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 7.8631 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 0.2504 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.2231 -1.2983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5856 -1.4550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0480 0.1914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6551 0.4412 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4550 0.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8664 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2032 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9003 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6360 -2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -1.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0983 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0974 -0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 -2.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8378 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2192 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6266 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9596 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7192 -1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7483 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8180 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8909 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8307 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1551 1.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 0.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1299 2.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2443 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6181 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6610 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3369 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6731 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3800 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -4.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5908 -3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4701 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8054 2.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9478 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5417 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4836 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5717 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1807 -5.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9228 -3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6371 3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5451 4.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 0.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 2.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2046 3.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 2.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4652 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4026 -3.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4674 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3444 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8730 -6.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 -5.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -3.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0849 -4.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 3.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1873 3.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5578 3.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9684 4.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4565 1.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5948 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0291 -2.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9052 -0.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -3.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 -4.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1387 -5.3702 0.0000 N 0 0 0 0 0 0 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M CHG 5 4 1 6 1 7 1 8 1 107 -1 M RAD 1 2 2 M END > 164645 > 53539-62-1 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468(CC%10OC(C(O)C%10O)N%11C=NC%12=C%11N=CN=C%12N)[N+]%13=CN(C%14OC(CO)C(OP([O-])(=O)O1)C%14O)C%15=C%13C=C(C)C(=C%15)C)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > 3e46b3406e4a4cf6 $$$$ 164646 ROtclserve11150011322D 0 0.00000 0.00000121275 55317-87-8 209223 0 0 0 0 0 0 0 0 3 V2000 8.8415 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 -0.4766 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 7.8631 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 0.2504 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.2231 -1.2983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5856 -1.4550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0480 0.1914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6551 0.4412 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4550 0.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8664 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0 0 0 7.8909 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8307 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1551 1.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1299 2.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2443 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6181 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6610 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3369 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6731 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3800 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -4.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5908 -3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4701 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8054 2.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 1.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9478 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5417 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4836 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5717 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1807 -5.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9228 -3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6371 3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5451 4.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 0.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 2.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2046 3.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 2.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4652 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4026 -3.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4674 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3444 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8730 -6.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 -5.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -3.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0849 -4.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 3.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1873 3.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5578 3.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9684 4.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4565 1.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5948 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0291 -2.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9052 -0.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -3.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 -4.9391 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0 0 105206 1 0 0 0 0 109207 1 0 0 0 0 109208 1 0 0 0 0 109209 1 0 0 0 0 M CHG 5 4 1 6 1 7 1 8 1 107 -1 M RAD 1 2 2 M END > 164646 > 55317-87-8 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468(CC%10OC(C(O)C%10O)C%11=NNC%12=C%11N=CN=C%12N)[N+]%13=CN(C%14OC(CO)C(OP([O-])(=O)O1)C%14O)C%15=C%13C=C(C)C(=C%15)C)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > 263cabfa33b41a6a $$$$ 164647 ROtclserve11150011322D 0 0.00000 0.00000121276 31532-05-5 183194 0 0 0 0 0 0 0 0 3 V2000 6.3348 0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 -0.2736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 1.6933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 1.3827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 0.6483 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 5.8308 0.2653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0503 -0.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -0.3503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4947 1.1929 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1255 1.6265 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8521 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0284 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6979 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8221 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6976 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 3.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 3.1653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 -3.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6041 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1664 -2.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 -1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6065 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -4.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7889 -1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 -3.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3653 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5474 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 3.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0825 5.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -4.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 -5.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2435 -2.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4959 -4.0418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7925 -2.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3435 -1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4256 -5.1956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -4.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 -2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 4.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6228 3.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3439 4.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1643 -2.8211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6994 -3.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7975 -2.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 -0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -2.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 -3.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -3.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2877 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0781 2.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3135 4.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9834 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 1.3309 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5862 5.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 0.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 0.3319 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5307 1.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2416 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 -1.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5242 2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -1.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 -1.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 -2.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -0.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 -1.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 1.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -2.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 -3.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 -3.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8141 -3.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0334 -2.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4221 -0.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7005 -0.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2158 -0.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 0.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5561 -3.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1679 -3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1039 -1.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9741 -1.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8673 -0.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2486 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5673 -0.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 1.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6486 2.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9879 1.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2622 -3.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 -2.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4529 -3.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 -4.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6701 -3.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 -1.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0334 -1.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -1.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -2.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 -1.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -0.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 4.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 3.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 -1.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 -1.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8395 -1.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5976 -2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -1.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -1.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 -3.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 -2.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 3.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 2.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9117 4.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 -5.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -4.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1067 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0985 -4.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 -5.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9207 -5.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 4.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 4.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 4.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8707 5.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1552 2.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4453 4.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6592 -2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5378 -3.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2716 -0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -2.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -1.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -3.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -3.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3586 4.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9303 4.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5358 0.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8545 0.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1873 5.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3751 0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 0.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7808 -0.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6564 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 51 2 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 38 54 1 0 0 0 0 40 55 1 0 0 0 0 42 56 1 0 0 0 0 44 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 50 60 2 0 0 0 0 51 61 1 0 0 0 0 52 62 1 0 0 0 0 52 63 1 0 0 0 0 53 64 1 0 0 0 0 53 65 2 0 0 0 0 54 66 1 0 0 0 0 55 67 1 0 0 0 0 55 68 2 0 0 0 0 56 69 1 0 0 0 0 57 70 1 0 0 0 0 57 71 2 0 0 0 0 58 72 1 0 0 0 0 59 73 1 0 0 0 0 60 74 1 0 0 0 0 62 75 1 0 0 0 0 62 76 1 0 0 0 0 63 77 1 0 0 0 0 66 78 1 0 0 0 0 66 79 2 0 0 0 0 69 80 2 0 0 0 0 69 81 1 0 0 0 0 72 82 1 0 0 0 0 72 83 2 0 0 0 0 73 84 1 0 0 0 0 73 85 2 0 0 0 0 76 86 1 0 0 0 0 77 87 1 0 0 0 0 81 88 1 0 0 0 0 86 89 1 0 0 0 0 87 90 1 0 0 0 0 88 91 1 0 0 0 0 89 92 2 0 0 0 0 89 93 1 0 0 0 0 89 94 1 0 0 0 0 91 95 1 0 0 0 0 11 13 1 0 0 0 0 22 23 1 0 0 0 0 15 24 2 0 0 0 0 25 26 1 0 0 0 0 17 27 1 0 0 0 0 28 29 1 0 0 0 0 18 30 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 51 60 1 0 0 0 0 76 77 1 0 0 0 0 91 94 1 0 0 0 0 13 96 1 0 0 0 0 20 97 1 0 0 0 0 21 98 1 0 0 0 0 21 99 1 0 0 0 0 21100 1 0 0 0 0 23101 1 0 0 0 0 25102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 31105 1 0 0 0 0 34106 1 0 0 0 0 36107 1 0 0 0 0 36108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 37111 1 0 0 0 0 38112 1 0 0 0 0 38113 1 0 0 0 0 39114 1 0 0 0 0 39115 1 0 0 0 0 39116 1 0 0 0 0 40117 1 0 0 0 0 40118 1 0 0 0 0 41119 1 0 0 0 0 41120 1 0 0 0 0 41121 1 0 0 0 0 42122 1 0 0 0 0 42123 1 0 0 0 0 43124 1 0 0 0 0 43125 1 0 0 0 0 43126 1 0 0 0 0 44127 1 0 0 0 0 44128 1 0 0 0 0 45129 1 0 0 0 0 45130 1 0 0 0 0 45131 1 0 0 0 0 46132 1 0 0 0 0 46133 1 0 0 0 0 47134 1 0 0 0 0 47135 1 0 0 0 0 48136 1 0 0 0 0 48137 1 0 0 0 0 48138 1 0 0 0 0 49139 1 0 0 0 0 49140 1 0 0 0 0 49141 1 0 0 0 0 50142 1 0 0 0 0 52143 1 0 0 0 0 54144 1 0 0 0 0 54145 1 0 0 0 0 56146 1 0 0 0 0 56147 1 0 0 0 0 58148 1 0 0 0 0 58149 1 0 0 0 0 59150 1 0 0 0 0 59151 1 0 0 0 0 61152 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 62155 1 0 0 0 0 64156 1 0 0 0 0 64157 1 0 0 0 0 67158 1 0 0 0 0 67159 1 0 0 0 0 70160 1 0 0 0 0 70161 1 0 0 0 0 74162 1 0 0 0 0 74163 1 0 0 0 0 74164 1 0 0 0 0 75165 1 0 0 0 0 76166 1 0 0 0 0 77167 1 0 0 0 0 78168 1 0 0 0 0 78169 1 0 0 0 0 81170 1 0 0 0 0 82171 1 0 0 0 0 82172 1 0 0 0 0 84173 1 0 0 0 0 84174 1 0 0 0 0 87175 1 0 0 0 0 87176 1 0 0 0 0 88177 1 0 0 0 0 88178 1 0 0 0 0 90179 1 0 0 0 0 91180 1 0 0 0 0 95181 1 0 0 0 0 95182 1 0 0 0 0 95183 1 0 0 0 0 M CHG 5 6 1 8 1 9 1 10 1 93 -1 M RAD 1 5 2 M END > 164647 > 31532-05-5 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468([N+]%10=CN(C%11OC(CO)C(OP([O-])(=O)O1)C%11O)C%12=C%10C=C(C)C(=C%12)C)C(F)(F)F)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > 93b6297fc08f94e5 $$$$ 164648 ROtclserve11150011322D 0 0.00000 0.00000121277 20889-45-6 183194 0 0 0 0 0 0 0 0 3 V2000 6.3348 0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 -0.2736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 1.6933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 1.3827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 0.6483 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 5.8308 0.2653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0503 -0.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -0.3503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4947 1.1929 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1255 1.6265 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8521 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0284 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6979 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8221 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6976 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 3.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 3.1653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 -3.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6041 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1664 -2.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 -1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6065 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -4.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7889 -1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 -3.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3653 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5474 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 3.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0825 5.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -4.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 -5.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2435 -2.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4959 -4.0418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7925 -2.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3435 -1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4256 -5.1956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -4.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 -2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 4.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6228 3.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3439 4.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1643 -2.8211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6994 -3.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7975 -2.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 -0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -2.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 -3.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -3.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2877 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0781 2.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3135 4.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9834 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 1.3309 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5862 5.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 0.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 0.3319 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5307 1.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2416 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 -1.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5242 2.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -1.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 -1.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 -2.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -0.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 -1.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 1.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -2.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 -3.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 -3.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8141 -3.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0334 -2.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4221 -0.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7005 -0.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2158 -0.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 0.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5561 -3.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1679 -3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1039 -1.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9741 -1.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8673 -0.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2486 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5673 -0.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 1.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6486 2.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9879 1.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2622 -3.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 -2.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4529 -3.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 -4.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6701 -3.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 -1.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0334 -1.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -1.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -2.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 -1.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -0.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 4.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 3.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 -1.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 -1.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8395 -1.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5976 -2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -1.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -1.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 -3.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 -2.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 3.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 2.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9117 4.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 -5.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -4.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1067 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0985 -4.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 -5.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9207 -5.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 4.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 4.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 4.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8707 5.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1552 2.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4453 4.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6592 -2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5378 -3.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2716 -0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -2.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -1.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -3.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -3.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3586 4.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9303 4.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5358 0.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8545 0.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1873 5.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3751 0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 0.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7808 -0.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6564 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 51 2 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 38 54 1 0 0 0 0 40 55 1 0 0 0 0 42 56 1 0 0 0 0 44 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 50 60 2 0 0 0 0 51 61 1 0 0 0 0 52 62 1 0 0 0 0 52 63 1 0 0 0 0 53 64 1 0 0 0 0 53 65 2 0 0 0 0 54 66 1 0 0 0 0 55 67 1 0 0 0 0 55 68 2 0 0 0 0 56 69 1 0 0 0 0 57 70 1 0 0 0 0 57 71 2 0 0 0 0 58 72 1 0 0 0 0 59 73 1 0 0 0 0 60 74 1 0 0 0 0 62 75 1 0 0 0 0 62 76 1 0 0 0 0 63 77 1 0 0 0 0 66 78 1 0 0 0 0 66 79 2 0 0 0 0 69 80 2 0 0 0 0 69 81 1 0 0 0 0 72 82 1 0 0 0 0 72 83 2 0 0 0 0 73 84 1 0 0 0 0 73 85 2 0 0 0 0 76 86 1 0 0 0 0 77 87 1 0 0 0 0 81 88 1 0 0 0 0 86 89 1 0 0 0 0 87 90 1 0 0 0 0 88 91 1 0 0 0 0 89 92 2 0 0 0 0 89 93 1 0 0 0 0 89 94 1 0 0 0 0 91 95 1 0 0 0 0 11 13 1 0 0 0 0 22 23 1 0 0 0 0 15 24 2 0 0 0 0 25 26 1 0 0 0 0 17 27 1 0 0 0 0 28 29 1 0 0 0 0 18 30 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 51 60 1 0 0 0 0 76 77 1 0 0 0 0 91 94 1 0 0 0 0 13 96 1 0 0 0 0 20 97 1 0 0 0 0 21 98 1 0 0 0 0 21 99 1 0 0 0 0 21100 1 0 0 0 0 23101 1 0 0 0 0 25102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 31105 1 0 0 0 0 34106 1 0 0 0 0 36107 1 0 0 0 0 36108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 37111 1 0 0 0 0 38112 1 0 0 0 0 38113 1 0 0 0 0 39114 1 0 0 0 0 39115 1 0 0 0 0 39116 1 0 0 0 0 40117 1 0 0 0 0 40118 1 0 0 0 0 41119 1 0 0 0 0 41120 1 0 0 0 0 41121 1 0 0 0 0 42122 1 0 0 0 0 42123 1 0 0 0 0 43124 1 0 0 0 0 43125 1 0 0 0 0 43126 1 0 0 0 0 44127 1 0 0 0 0 44128 1 0 0 0 0 45129 1 0 0 0 0 45130 1 0 0 0 0 45131 1 0 0 0 0 46132 1 0 0 0 0 46133 1 0 0 0 0 47134 1 0 0 0 0 47135 1 0 0 0 0 48136 1 0 0 0 0 48137 1 0 0 0 0 48138 1 0 0 0 0 49139 1 0 0 0 0 49140 1 0 0 0 0 49141 1 0 0 0 0 50142 1 0 0 0 0 52143 1 0 0 0 0 54144 1 0 0 0 0 54145 1 0 0 0 0 56146 1 0 0 0 0 56147 1 0 0 0 0 58148 1 0 0 0 0 58149 1 0 0 0 0 59150 1 0 0 0 0 59151 1 0 0 0 0 61152 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 62155 1 0 0 0 0 64156 1 0 0 0 0 64157 1 0 0 0 0 67158 1 0 0 0 0 67159 1 0 0 0 0 70160 1 0 0 0 0 70161 1 0 0 0 0 74162 1 0 0 0 0 74163 1 0 0 0 0 74164 1 0 0 0 0 75165 1 0 0 0 0 76166 1 0 0 0 0 77167 1 0 0 0 0 78168 1 0 0 0 0 78169 1 0 0 0 0 81170 1 0 0 0 0 82171 1 0 0 0 0 82172 1 0 0 0 0 84173 1 0 0 0 0 84174 1 0 0 0 0 87175 1 0 0 0 0 87176 1 0 0 0 0 88177 1 0 0 0 0 88178 1 0 0 0 0 90179 1 0 0 0 0 91180 1 0 0 0 0 95181 1 0 0 0 0 95182 1 0 0 0 0 95183 1 0 0 0 0 M CHG 5 6 1 8 1 9 1 10 1 93 -1 M RAD 1 5 2 M END > 164648 > 20889-45-6 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468([N+]%10=CN(C%11OC(CO)C(OP([O-])(=O)O1)C%11O)C%12=C%10C=C(C)C(=C%12)C)C(F)(F)Cl)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > 6273b505e17746e9 $$$$ 164649 ROtclserve11150011322D 0 0.00000 0.00000121278 31532-06-6 183194 0 0 0 0 0 0 0 0 3 V2000 6.3348 0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 -0.2736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 1.6933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 1.3827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 0.6483 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 5.8308 0.2653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0503 -0.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -0.3503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4947 1.1929 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1255 1.6265 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8521 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0284 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6979 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8221 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6976 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 3.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 3.1653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 -3.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6041 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1664 -2.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 -1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6065 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -4.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7889 -1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 -3.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3653 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5474 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 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164649 > 31532-06-6 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468([N+]%10=CN(C%11OC(CO)C(OP([O-])(=O)O1)C%11O)C%12=C%10C=C(C)C(=C%12)C)C(F)(Cl)Cl)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > d4403e1f78fb048d $$$$ 164650 ROtclserve11150011332D 0 0.00000 0.00000121279 27792-30-9 188199 0 0 0 0 0 0 0 0 3 V2000 6.3409 0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 0.6794 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 4.7465 1.2343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 0.2964 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0503 -0.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -0.3193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4947 1.2240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1255 1.6575 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8521 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0284 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 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0 0 0 0 90 93 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 2 97 1 0 0 0 0 2 98 1 0 0 0 0 4 99 1 0 0 0 0 4100 1 0 0 0 0 12101 1 0 0 0 0 19102 1 0 0 0 0 20103 1 0 0 0 0 20104 1 0 0 0 0 20105 1 0 0 0 0 22106 1 0 0 0 0 24107 1 0 0 0 0 28108 1 0 0 0 0 29109 1 0 0 0 0 30110 1 0 0 0 0 33111 1 0 0 0 0 35112 1 0 0 0 0 35113 1 0 0 0 0 36114 1 0 0 0 0 36115 1 0 0 0 0 36116 1 0 0 0 0 37117 1 0 0 0 0 37118 1 0 0 0 0 38119 1 0 0 0 0 38120 1 0 0 0 0 38121 1 0 0 0 0 39122 1 0 0 0 0 39123 1 0 0 0 0 40124 1 0 0 0 0 40125 1 0 0 0 0 40126 1 0 0 0 0 41127 1 0 0 0 0 41128 1 0 0 0 0 42129 1 0 0 0 0 42130 1 0 0 0 0 42131 1 0 0 0 0 43132 1 0 0 0 0 43133 1 0 0 0 0 44134 1 0 0 0 0 44135 1 0 0 0 0 44136 1 0 0 0 0 45137 1 0 0 0 0 45138 1 0 0 0 0 46139 1 0 0 0 0 46140 1 0 0 0 0 47141 1 0 0 0 0 47142 1 0 0 0 0 47143 1 0 0 0 0 48144 1 0 0 0 0 48145 1 0 0 0 0 48146 1 0 0 0 0 49147 1 0 0 0 0 51148 1 0 0 0 0 53149 1 0 0 0 0 53150 1 0 0 0 0 55151 1 0 0 0 0 55152 1 0 0 0 0 57153 1 0 0 0 0 57154 1 0 0 0 0 58155 1 0 0 0 0 58156 1 0 0 0 0 60157 1 0 0 0 0 60158 1 0 0 0 0 60159 1 0 0 0 0 61160 1 0 0 0 0 63161 1 0 0 0 0 63162 1 0 0 0 0 66163 1 0 0 0 0 66164 1 0 0 0 0 69165 1 0 0 0 0 69166 1 0 0 0 0 73167 1 0 0 0 0 73168 1 0 0 0 0 73169 1 0 0 0 0 74170 1 0 0 0 0 75171 1 0 0 0 0 76172 1 0 0 0 0 77173 1 0 0 0 0 77174 1 0 0 0 0 80175 1 0 0 0 0 81176 1 0 0 0 0 81177 1 0 0 0 0 83178 1 0 0 0 0 83179 1 0 0 0 0 86180 1 0 0 0 0 86181 1 0 0 0 0 87182 1 0 0 0 0 87183 1 0 0 0 0 89184 1 0 0 0 0 90185 1 0 0 0 0 94186 1 0 0 0 0 94187 1 0 0 0 0 94188 1 0 0 0 0 M CHG 5 5 1 7 1 8 1 9 1 92 -1 M RAD 1 3 2 M END > 164650 > 27792-30-9 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468(CCN)[N+]%10=CN(C%11OC(CO)C(OP([O-])(=O)O1)C%11O)C%12=C%10C=C(C)C(=C%12)C)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > b4cd77229d79f66f $$$$ 164651 ROtclserve11150011332D 0 0.00000 0.00000121280 71414-44-3 201212 0 0 0 0 0 0 0 0 3 V2000 8.3774 0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3700 0.6794 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 6.7831 1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 0.2964 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0868 -0.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3176 -0.3193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5313 1.2240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1620 1.6575 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1812 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7692 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5208 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4266 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7345 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 2.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9711 2.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 -2.2711 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0 0 0 0 81 91 1 0 0 0 0 82 92 1 0 0 0 0 86 93 1 0 0 0 0 91 94 1 0 0 0 0 92 95 1 0 0 0 0 93 96 1 0 0 0 0 94 97 2 0 0 0 0 94 98 1 0 0 0 0 94 99 1 0 0 0 0 96100 1 0 0 0 0 11 13 1 0 0 0 0 23 24 1 0 0 0 0 15 25 2 0 0 0 0 26 27 1 0 0 0 0 17 28 1 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 53 63 1 0 0 0 0 81 82 1 0 0 0 0 96 99 1 0 0 0 0 1101 1 0 0 0 0 1102 1 0 0 0 0 2103 1 0 0 0 0 2104 1 0 0 0 0 4105 1 0 0 0 0 4106 1 0 0 0 0 10107 1 0 0 0 0 10108 1 0 0 0 0 13109 1 0 0 0 0 20110 1 0 0 0 0 21111 1 0 0 0 0 21112 1 0 0 0 0 22113 1 0 0 0 0 22114 1 0 0 0 0 22115 1 0 0 0 0 24116 1 0 0 0 0 26117 1 0 0 0 0 30118 1 0 0 0 0 31119 1 0 0 0 0 32120 1 0 0 0 0 35121 1 0 0 0 0 37122 1 0 0 0 0 37123 1 0 0 0 0 38124 1 0 0 0 0 38125 1 0 0 0 0 39126 1 0 0 0 0 39127 1 0 0 0 0 39128 1 0 0 0 0 40129 1 0 0 0 0 40130 1 0 0 0 0 41131 1 0 0 0 0 41132 1 0 0 0 0 41133 1 0 0 0 0 42134 1 0 0 0 0 42135 1 0 0 0 0 43136 1 0 0 0 0 43137 1 0 0 0 0 43138 1 0 0 0 0 44139 1 0 0 0 0 44140 1 0 0 0 0 45141 1 0 0 0 0 45142 1 0 0 0 0 45143 1 0 0 0 0 46144 1 0 0 0 0 46145 1 0 0 0 0 47146 1 0 0 0 0 47147 1 0 0 0 0 47148 1 0 0 0 0 48149 1 0 0 0 0 48150 1 0 0 0 0 49151 1 0 0 0 0 49152 1 0 0 0 0 50153 1 0 0 0 0 50154 1 0 0 0 0 50155 1 0 0 0 0 51156 1 0 0 0 0 51157 1 0 0 0 0 51158 1 0 0 0 0 52159 1 0 0 0 0 54160 1 0 0 0 0 57161 1 0 0 0 0 57162 1 0 0 0 0 59163 1 0 0 0 0 59164 1 0 0 0 0 61165 1 0 0 0 0 61166 1 0 0 0 0 62167 1 0 0 0 0 62168 1 0 0 0 0 64169 1 0 0 0 0 64170 1 0 0 0 0 64171 1 0 0 0 0 65172 1 0 0 0 0 68173 1 0 0 0 0 69174 1 0 0 0 0 69175 1 0 0 0 0 72176 1 0 0 0 0 72177 1 0 0 0 0 75178 1 0 0 0 0 75179 1 0 0 0 0 79180 1 0 0 0 0 79181 1 0 0 0 0 79182 1 0 0 0 0 80183 1 0 0 0 0 81184 1 0 0 0 0 82185 1 0 0 0 0 83186 1 0 0 0 0 83187 1 0 0 0 0 86188 1 0 0 0 0 87189 1 0 0 0 0 87190 1 0 0 0 0 89191 1 0 0 0 0 89192 1 0 0 0 0 92193 1 0 0 0 0 92194 1 0 0 0 0 93195 1 0 0 0 0 93196 1 0 0 0 0 95197 1 0 0 0 0 96198 1 0 0 0 0 100199 1 0 0 0 0 100200 1 0 0 0 0 100201 1 0 0 0 0 M CHG 5 5 1 7 1 8 1 9 1 98 -1 M RAD 1 3 2 M END > 164651 > 71414-44-3 > CC1CNC(=O)CCC2(C)C(CC(N)=O)C3N4C2=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+](C3(C)C(C)(CC(N)=O)C9CCC(N)=O)[Co]468(CCCCCCC(O)=O)[N+]%10=CN(C%11OC(CO)C(OP([O-])(=O)O1)C%11O)C%12=C%10C=C(C)C(=C%12)C)C(C)(CC(N)=O)C7CCC(N)=O)C(C)(C)C5CCC(N)=O > 227c9e746f63e8e1 $$$$ 164652 ROtclserve11150011332D 0 0.00000 0.00000121281 58409-62-4 171181 0 0 0 0 0 0 0 0 3 V2000 8.4412 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 -1.8956 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 9.4340 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 -0.9303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9750 -1.3956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6005 -0.9039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7070 -1.3956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8249 -2.9372 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9205 -2.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1145 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5479 0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7070 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6532 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0519 -3.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7230 -3.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9018 -1.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9217 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0216 -0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6532 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2368 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6250 -2.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 -4.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4972 -4.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6345 -2.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7975 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6120 3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 3.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -3.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4633 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3459 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1029 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 -5.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5924 -5.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4734 -4.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6098 -2.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2629 4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 4.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3604 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9689 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4532 -6.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0949 -3.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1246 -1.5271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4152 -3.9844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.6645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -0.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 5.0260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 4.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 2.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4476 1.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3109 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 -7.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0947 -3.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 1.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 5.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 5.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2957 0.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6681 0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -8.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -7.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5798 -4.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6095 -2.4188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 6.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 7.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 6.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 8.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6212 -0.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 -0.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0883 -1.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6023 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 0.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4840 -1.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4525 0.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5645 -1.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -2.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5255 -3.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 -2.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5802 2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6519 -0.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -5.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 -0.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 -1.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 0.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -0.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 0.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 0.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 1.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 1.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 1.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0141 2.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 3.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 3.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 4.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 3.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 3.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 2.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -4.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -4.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7341 -0.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 0.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9358 1.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1553 1.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 0.6701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7043 -1.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5014 -1.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 -5.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4819 -5.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 -5.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -6.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2096 -5.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3388 -5.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0786 -4.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6080 -4.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9724 -3.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 1.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 2.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 4.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1119 -1.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5878 -0.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9251 -6.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 -5.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 -1.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -2.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6835 5.6070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5113 4.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1067 2.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7364 1.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4436 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 1.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 5.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6942 -0.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5078 0.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 -8.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0598 -8.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1997 -4.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2606 -4.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 6.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 7.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 7.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 7.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 6.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 6.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 8.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 36 52 1 0 0 0 0 38 53 1 0 0 0 0 40 54 1 0 0 0 0 41 55 1 0 0 0 0 44 56 1 0 0 0 0 46 57 1 0 0 0 0 47 58 1 0 0 0 0 50 59 2 0 0 0 0 50 60 1 0 0 0 0 51 61 2 0 0 0 0 52 62 1 0 0 0 0 52 63 2 0 0 0 0 53 64 1 0 0 0 0 54 65 1 0 0 0 0 54 66 2 0 0 0 0 55 67 1 0 0 0 0 56 68 1 0 0 0 0 56 69 2 0 0 0 0 57 70 1 0 0 0 0 58 71 1 0 0 0 0 59 72 1 0 0 0 0 60 73 2 0 0 0 0 64 74 1 0 0 0 0 64 75 2 0 0 0 0 67 76 1 0 0 0 0 67 77 2 0 0 0 0 70 78 1 0 0 0 0 70 79 2 0 0 0 0 71 80 1 0 0 0 0 71 81 2 0 0 0 0 72 82 1 0 0 0 0 72 83 2 0 0 0 0 76 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 11 13 1 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 15 25 2 0 0 0 0 26 27 1 0 0 0 0 17 28 1 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 32 33 1 0 0 0 0 59 61 1 0 0 0 0 73 83 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 3 90 1 0 0 0 0 10 91 1 0 0 0 0 13 92 1 0 0 0 0 19 93 1 0 0 0 0 20 94 1 0 0 0 0 21 95 1 0 0 0 0 22 96 1 0 0 0 0 22 97 1 0 0 0 0 22 98 1 0 0 0 0 24 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 31102 1 0 0 0 0 32103 1 0 0 0 0 35104 1 0 0 0 0 36105 1 0 0 0 0 36106 1 0 0 0 0 37107 1 0 0 0 0 37108 1 0 0 0 0 37109 1 0 0 0 0 38110 1 0 0 0 0 38111 1 0 0 0 0 39112 1 0 0 0 0 39113 1 0 0 0 0 39114 1 0 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 42119 1 0 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 43122 1 0 0 0 0 43123 1 0 0 0 0 43124 1 0 0 0 0 44125 1 0 0 0 0 44126 1 0 0 0 0 45127 1 0 0 0 0 45128 1 0 0 0 0 45129 1 0 0 0 0 46130 1 0 0 0 0 46131 1 0 0 0 0 47132 1 0 0 0 0 47133 1 0 0 0 0 48134 1 0 0 0 0 48135 1 0 0 0 0 48136 1 0 0 0 0 49137 1 0 0 0 0 49138 1 0 0 0 0 49139 1 0 0 0 0 51140 1 0 0 0 0 53141 1 0 0 0 0 53142 1 0 0 0 0 55143 1 0 0 0 0 55144 1 0 0 0 0 57145 1 0 0 0 0 57146 1 0 0 0 0 58147 1 0 0 0 0 58148 1 0 0 0 0 62149 1 0 0 0 0 62150 1 0 0 0 0 65151 1 0 0 0 0 65152 1 0 0 0 0 68153 1 0 0 0 0 68154 1 0 0 0 0 73155 1 0 0 0 0 74156 1 0 0 0 0 74157 1 0 0 0 0 76158 1 0 0 0 0 78159 1 0 0 0 0 78160 1 0 0 0 0 80161 1 0 0 0 0 80162 1 0 0 0 0 82163 1 0 0 0 0 82164 1 0 0 0 0 84165 1 0 0 0 0 84166 1 0 0 0 0 85167 1 0 0 0 0 86168 1 0 0 0 0 86169 1 0 0 0 0 86170 1 0 0 0 0 87171 1 0 0 0 0 M CHG 4 4 -1 5 1 7 1 8 1 M RAD 1 2 2 M END > 164652 > 58409-62-4 > CC(O)CNC(=O)CCC1(C)C(CC(N)=O)C2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+](C2(C)C(C)(CC(N)=O)C8CCC(N)=O)[Co]357([O-])CC9OC(C(O)C9O)N%10C=NC%11=C%10N=CN=C%11N)C(C)(CC(N)=O)C6CCC(N)=O)C(C)(C)C4CCC(N)=O > a421de75cf746844 $$$$ 164653 ROtclserve11150011332D 0 0.00000 0.000001108413 35 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 164653 > 24250-71-3 > CC(C)C[CH](NC(=O)C1=CC=CC=C1)C(N)=O > 9cf1fc7efbb9faee $$$$ 164654 ROtclserve11150011332D 0 0.00000 0.000001108438 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 164654 > 3005-60-5 > COC(=O)[CH](CC(C)C)NC(=O)C1=CC=CC=C1 > 25a27638dd5da193 $$$$ 164655 ROtclserve11150011332D 0 0.00000 0.000001108442 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 164655 > 10290-61-6 > CSCC[CH](NC(=O)C1=CC=CC=C1)C(O)=O > 9a5f3a006d77c0b1 $$$$ 164656 ROtclserve11150011332D 0 0.00000 0.000001108465 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 164656 > 24250-72-4 > NC(=O)[CH](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2 > 666aa6778a45c998 $$$$ 164657 ROtclserve11150011332D 0 0.00000 0.000001108482 30 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 164657 > 7689-60-3 > N[CH](CCSCC1=CC=CC=C1)C(O)=O > 22ed1382eb6a5a45 $$$$ 164658 ROtclserve11150011332D 0 0.00000 0.00000121287 999-99-9 55 54 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 4.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8363 4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 5.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2163 5.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6972 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8503 5.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6233 4.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6233 3.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4703 2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6972 3.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 16 18 1 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 24 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 164658 > 999-99-9 > CC(C)(C)OC(=O)NC(CCC(=O)OCC1=CC=CC=C1)C(O)=O.OC(=O)C(Cl)Cl > a479672090242d4a $$$$ 164659 ROtclserve11150011332D 0 0.00000 0.000001108510 46 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 164659 > 24277-39-2 > CC(C)(C)OC(=O)N[CH](CCC(O)=O)C(=O)OC(C)(C)C > b0144e1cbfb96d62 $$$$ 164660 ROtclserve11150011332D 0 0.00000 0.000001108530 32 32 0 0 0 0 0 0 0 0 1 V2000 6.3203 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.5684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 2.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 2.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -3.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 -3.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 -1.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5733 -1.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 164660 > 15761-39-4 > CC(C)(C)OC(=O)N1CCC[CH]1C(O)=O > 0210a730c229da00 $$$$ 164661 ROtclserve11150011332D 0 0.00000 0.000001108553 42 42 0 0 0 0 0 0 0 0 1 V2000 3.7601 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -2.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4921 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8940 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 2.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 2.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 164661 > 63076-44-8 > C[CH](O)[CH](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O > 88fd24170b362db2 $$$$ 164662 ROtclserve11150011332D 0 0.00000 0.000001108573 44 43 0 0 0 0 0 0 0 0 1 V2000 4.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8722 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 17 22 2 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 164662 > 16965-06-3 > CC(C)(C)OC(=O)N[CH](CCCCNC(=O)C(F)(F)F)C(O)=O > 5ab90416ac8559a1 $$$$ 164663 ROtclserve11150011332D 0 0.00000 0.000001108589 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 164663 > 64562-95-4 > COC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1 > 73397ad1a657db68 $$$$ 164664 ROtclserve11150011332D 0 0.00000 0.000001108607 49 49 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 13 23 2 0 0 0 0 12 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 164664 > 18323-56-3 > CC(C)C[CH](NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1)C(N)=O > 1092f2324eca20d9 $$$$ 164665 ROtclserve11150011332D 0 0.00000 0.000001108627 48 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 13 23 2 0 0 0 0 12 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 164665 > CCCC[CH](NC(=O)[CH](C)NC(=O)OCC1=CC=CC=C1)C(O)=O > 6c954004039f336f $$$$ 164666 ROtclserve11150011332D 0 0.00000 0.000001108652 32 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 164666 > 42918-86-5 > CC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O > e08b03f0bf2bc680 $$$$ 164667 ROtclserve11150011332D 0 0.00000 0.000001108674 50 51 0 0 0 0 0 0 0 0 2 V2000 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 164667 > 59188-41-9 > [O-][N+](=O)C1=CC=C(OC(=O)CCCCCNC(=O)OCC2=CC=CC=C2)C=C1 > 04cf1feae16dfa8f $$$$ 164668 ROtclserve11150011332D 0 0.00000 0.000001108678 33 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 12 19 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164668 > N[CH](CC(=O)NC(=O)OCC1=CC=CC=C1)C(O)=O > 23d551005db933f7 $$$$ 164669 ROtclserve11150011332D 0 0.00000 0.000001108695 43 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 164669 > 3257-18-9 > OC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 8c70e74f11f3178b $$$$ 164670 ROtclserve11150011332D 0 0.00000 0.000001108720 44 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 164670 > NC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > 20dc44f3cf5b4392 $$$$ 164671 ROtclserve11150011332D 0 0.00000 0.000001108745 66 68 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 6 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 26 35 2 0 0 0 0 25 36 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 164671 > C[CH](NC(=O)[CH](CSCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 > 9c2154626ebc53dd $$$$ 164672 ROtclserve11150011332D 0 0.00000 0.000001108770 66 68 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 24 33 2 0 0 0 0 15 34 2 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 164672 > 7625-12-9 > COC(=O)[CH](CC1=CC=CC=C1)NC(=O)[CH](CSCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > 65bea62ab4c3e95b $$$$ 164673 ROtclserve11150011332D 0 0.00000 0.000001108790 60 61 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5616 -2.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6106 -2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 -1.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.4945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3700 -3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1513 -2.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7532 -1.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 -2.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5243 -2.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8425 0.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5239 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9721 1.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3859 2.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 3.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 2.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 164673 > 54805-45-7 > CCOC(=O)CCCN(C1=C(C(=O)OCC)C(=C(C)S1)C)S(=O)(=O)C2=CC=C(C)C=C2 > 898474afcb4c9a75 $$$$ 164674 ROtclserve11150011332D 0 0.00000 0.000001108804 60 61 0 0 0 0 0 0 0 0 1 V2000 9.1165 -0.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2208 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9118 -0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9118 -0.5654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4996 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1718 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1438 3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2778 3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2778 2.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5457 2.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 0.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5228 1.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9980 -1.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8640 -1.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0011 -1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3634 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7615 0.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9803 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4538 3.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6808 4.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 4.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0657 4.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6672 3.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2486 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4689 0.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 -0.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -1.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -3.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -4.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -4.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 -4.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -3.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 1.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 18 32 2 0 0 0 0 3 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 164674 > CCOC(=O)C1=C(NC(=O)CCC(=O)NC2=C(C(=O)OCC)C(=C(C)S2)C)SC(=C1C)C > 77ed7c71ecd4c8f1 $$$$ 164675 ROtclserve11150011332D 0 0.00000 0.000001108805 51 53 0 0 0 0 0 0 0 0 1 V2000 5.6074 -0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 -0.4342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -0.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 0.4893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 2.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 1.0812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 2.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8040 3.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 2.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 2.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 3.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -3.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -4.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 -2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 3.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 4.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 3.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 2.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 1.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 1.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -0.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5520 2.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3383 2.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9501 3.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1020 3.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3203 3.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 3.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -0.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -2.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -3.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -4.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -4.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -3.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -2.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 12 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 164675 > 54805-50-4 > CCOC(=O)C1=C(O)C2=C(SC(=C2C)C)N(CC1)S(=O)(=O)C3=CC=C(C)C=C3 > e1e2f29f0ddd2dfc $$$$ 164676 ROtclserve11150011332D 0 0.00000 0.000001108810 53 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.1920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2576 -0.6710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 2.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 2.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 2.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4176 3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4406 1.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1220 1.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5702 2.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5720 3.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9840 3.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6698 4.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8512 4.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 164676 > CCOC(=O)CCCN(C1=C(C#N)C(=C(C)N1)C)S(=O)(=O)C2=CC=C(C)C=C2 > 33b77f4283bc8ee4 $$$$ 164677 ROtclserve11150011332D 0 0.00000 0.000001108823 44 47 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -2.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 21 1 0 0 0 0 22 23 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 3 23 1 0 0 0 0 26 29 1 0 0 0 0 17 20 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 164677 > 42838-11-9 > CC1=C(C)C(=C2N=C(C=C(N12)C3=CC=C(Br)C=C3)C(=O)C4=CC=C(Br)C=C4)C#N > e709e8b3487e00ea $$$$ 164678 ROtclserve11150011332D 0 0.00000 0.000001108839 28 29 0 0 0 0 0 0 0 0 1 V2000 3.4258 2.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -1.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 0.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 -2.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -2.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -2.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 -2.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 -1.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -0.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -2.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 164678 > 60138-29-6 > CC1=C(C)C(=C2NC(=O)CCCN12)C#N > c104a3f43dd23e3f $$$$ 164679 ROtclserve11150011332D 0 0.00000 0.000001108842 19 19 0 0 0 0 0 0 0 0 2 V2000 4.6261 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6639 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 9 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 1 9 1 M END > 164679 > 51800-34-1 > CN1C=C(C(O)=O)[N+](=C1)C > 294ba5b465ebe3f1 $$$$ 164680 ROtclserve11150011332D 0 0.00000 0.000001108844 29 30 0 0 0 0 0 0 0 0 1 V2000 4.0032 1.4081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0032 1.4081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3122 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 0.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7431 0.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -3.1307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 1.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 1.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 2.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 2.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 2.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 164680 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C(=O)NC=C(F)C2=O > 72135b600b9ac1de $$$$ 164681 ROtclserve11150011332D 0 0.00000 0.000001108869 65 69 0 0 0 0 0 0 0 0 1 V2000 5.0611 0.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -0.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3564 -1.3965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1654 -0.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 0.1423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8564 0.1423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2686 0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 1.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 2.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0265 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0210 1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6033 2.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0100 1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4223 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -3.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -4.3965 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 -0.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 0.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 3.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 4.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 4.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 3.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 2.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 1.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 2.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9677 2.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6266 1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6744 -0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0633 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -5.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -2.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 33 36 1 0 0 0 0 2 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 37 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 42 65 1 0 0 0 0 M END > 164681 > FC1=CNC(=O)N([CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]2OC(=O)C5=CC=CC=C5)C1=O > 2cd93a6fd9d36579 $$$$ 164682 ROtclserve11150011332D 0 0.00000 0.000001108883 61 64 0 0 0 0 0 0 0 0 1 V2000 5.0611 0.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -0.5677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3564 -1.1555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1654 -0.5677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1165 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8596 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8107 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 0.3833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2686 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 2.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 5.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -2.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -2.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -3.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -5.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -5.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 -0.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2624 -1.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6191 -1.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4003 -0.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0023 0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 0.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 0.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 3.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5122 4.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 6.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 4.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -3.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -5.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -6.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -5.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -3.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.3263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 164682 > 70832-64-3 > CC(=O)O[CH]1O[CH](COC(=O)C2=CC=CC=C2)[CH](OC(=O)C3=CC=CC=C3)[CH]1OC(=O)C4=CC=CC=C4 > 4684a4b6f47d8a8b $$$$ 164683 ROtclserve11150011332D 0 0.00000 0.000001108897 62 65 0 0 0 0 0 0 0 0 1 V2000 8.5727 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7006 0.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8916 0.2148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0826 0.8026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1315 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 1.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 3.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 1.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3948 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0890 1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0401 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2480 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5049 -0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5538 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9371 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4101 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4934 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4440 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 0.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -0.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 2.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 3.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 -0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 -1.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -4.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6859 1.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 1.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9601 2.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5008 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8377 0.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6338 -1.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0931 -0.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 164683 > OC[CH]1O[CH](COCC2=CC=CC=C2)[CH](OCC3=CC=CC=C3)[CH]1OCC4=CC=CC=C4 > 9c791522ba80794f $$$$ 164684 ROtclserve11150011332D 0 0.00000 0.000001108919 30 31 0 0 0 0 0 0 0 0 1 V2000 4.7788 1.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.2580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0388 -0.0510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0388 -1.0510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9851 -1.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3777 -1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3777 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 0.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 0.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 -0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0133 -1.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -1.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7421 -0.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7421 -0.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 0.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0133 0.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -1.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 164684 > 18685-26-2 > CSC[CH]1O[CH]2OC(C)(C)O[CH]2[CH]1O > 4a432e6e1d411853 $$$$ 164685 ROtclserve11150011332D 0 0.00000 0.000001108944 33 34 0 0 0 0 0 0 0 0 1 V2000 5.2788 1.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5388 0.3820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5388 -0.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4851 -0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 0.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 1.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -0.2529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5133 -1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3793 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2421 -0.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2421 -0.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3793 0.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5133 0.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164685 > 77735-29-6 > CCSC[CH]1O[CH]2OC(C)(C)O[CH]2[CH]1O > c4c69f192dd20023 $$$$ 164686 ROtclserve11150011332D 0 0.00000 0.000001108969 55 59 0 0 0 0 0 0 0 0 1 V2000 3.3136 1.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 2.0899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 2.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 4.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 5.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 4.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.5915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2686 -0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -4.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 -1.3336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8083 -0.3336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7550 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 -0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1452 -1.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 6.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 6.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 5.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 5.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 3.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -2.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 0.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 1.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 1.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8063 -1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 0.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 -0.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 0.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7837 0.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7799 -1.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 -0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 17 22 1 0 0 0 0 21 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 27 33 1 0 0 0 0 2 16 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 164686 > 53458-44-9 > CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2O[CH]([CH]3OC(C)(C)O[CH]23)N4C=NC5=C(N)N=C(Cl)N=C45 > 0e0e0892e235a4de $$$$ 164687 ROtclserve11150011332D 0 0.00000 0.000001108995 39 42 0 0 0 0 0 0 0 0 1 V2000 5.5443 -0.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.2622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 1.8803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5504 2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4930 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.5696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8083 1.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7550 1.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1452 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -0.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 1.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 2.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 3.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 3.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8063 -0.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 2.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 2.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7837 2.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7799 -0.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 0.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 0.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 11 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 17 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 164687 > 24639-06-3 > CC1(C)O[CH]2[CH](CO)O[CH]([CH]2O1)N3C=NC4=C(N)N=C(Cl)N=C34 > 1365f1412c20c902 $$$$ 164688 ROtclserve11150011332D 0 0.00000 0.000001109017 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 164688 > 1504-49-0 > NC1CCC(CO)CC1 > ac440af206e0ef97 $$$$ 164689 ROtclserve11150011332D 0 0.00000 0.000001109030 41 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 164689 > 60601-15-2 > CCOC(=O)C1CCC(CC1)NC(=O)C2=CC=CC=C2 > b570f639dab72184 $$$$ 164690 ROtclserve11150011332D 0 0.00000 0.000001109042 20 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 164690 > 54916-24-4 > NC1CCC(Cl)CC1 > da83680be9e6e2ec $$$$ 164691 ROtclserve11150011332D 0 0.00000 0.000001109048 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 164691 > 61367-15-5 > ClCCNC(=O)NC1CCC(CCl)CC1 > 3005901ee336333a $$$$ 164692 ROtclserve11150011332D 0 0.00000 0.000001109073 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 164692 > 61367-10-0 > OCC1CCC(CC1)NC(=O)NCCCl > bcc540837a2102d9 $$$$ 164693 ROtclserve11150011332D 0 0.00000 0.000001109098 23 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 164693 > 61367-14-4 > NC1CCC(CCl)CC1 > 0252aaa407a59bf7 $$$$ 164694 ROtclserve11150011332D 0 0.00000 0.000001109112 29 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 164694 > OC(=O)CC[CH](NC(=O)NCCCl)C(O)=O > 3e8b7b7af171811d $$$$ 164695 ROtclserve11150011332D 0 0.00000 0.000001109137 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 164695 > ClCCNC(=O)NC1CCC(Cl)CC1 > 1d85b17bb7be8478 $$$$ 164696 ROtclserve11150011332D 0 0.00000 0.000001109160 38 39 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 2 15 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 164696 > 37690-41-8 > C[CH]1CCC[CH](C1)OS(=O)(=O)C2=CC=C(C)C=C2 > 1ee313fcc227385b $$$$ 164697 ROtclserve11150011332D 0 0.00000 0.000001109181 33 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 164697 > 61367-23-5 > OC(=O)[CH]1CCC[CH](C1)NC(=O)NCCCl > e24419df86cc0453 $$$$ 164698 ROtclserve11150011332D 0 0.00000 0.000001109205 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 164698 > 61367-37-1 > CC(=O)OC1CCC(N)CC1 > 88beaad5d222dfe1 $$$$ 164699 ROtclserve11150011332D 0 0.00000 0.000001109215 29 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 164699 > 61367-09-7 > CC(=O)OCC1CCC(N)CC1 > f2dcf39b0f17487d $$$$ 164700 ROtclserve11150011332D 0 0.00000 0.000001109234 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 164700 > 61367-41-7 > COC1CCC(N)CC1 > 9cea698faccbe0aa $$$$ 164701 ROtclserve11150011332D 0 0.00000 0.000001109246 20 19 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 164701 > 87219-18-9 > OC(=O)CNC(=O)NCCCl > 296297326747cb9d $$$$ 164702 ROtclserve11150011332D 0 0.00000 0.000001109271 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 164702 > 61367-28-0 > COC1CCC(CC1)NC(=O)NCCCl > 08cadff76c32aa8c $$$$ 164703 ROtclserve11150011332D 0 0.00000 0.000001109295 26 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 164703 > 53497-44-2 > NC(=O)NCCCCNC(N)=O > 1ba67bdbeba389b5 $$$$ 164710 ROtclserve11150011332D 0 0.00000 0.000001109318 13 13 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 -2.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > 164710 > 3641-13-2 > OC(=O)C1=NC(=N)NN1 > b2a63653bfbd5b00 $$$$ 164774 ROtclserve11150011332D 0 0.00000 0.000001109320 16 17 0 0 0 0 0 0 0 0 1 V2000 6.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 164774 > 1614-11-5 > NN1N=C2C=CC=CC2=N1 > bbf6203b80fb61e1 $$$$ 164775 ROtclserve11150011332D 0 0.00000 0.000001109321 47 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 9 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 164775 > CC1=CC=C(C=C1Cl)N2CCN(CCCCCC(O)=O)CC2 > 8d9097fa720ad058 $$$$ 164817 ROtclserve11150011332D 0 0.00000 0.000001109325 45 46 0 0 0 0 0 0 0 0 2 V2000 3.7601 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.0587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.0587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 1.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 5.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 5.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 4.7821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 3.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 4.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 2.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 2.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 3.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 2.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -5.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -5.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -4.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -4.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -5.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -5.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 17 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 M CHG 1 2 1 M END > 164817 > 17790-36-2 > CCCCCC1=CSC(=[N+]1C)C2=CC=C(C=C2)N(C)C > 5098a90184b356fc $$$$ 164845 ROtclserve11150011332D 0 0.00000 0.000001109335 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 4 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 164845 > NC(=O)[CH](CCO)N1C=CC(=O)NC1=O > 68523eb47132c4aa $$$$ 164846 ROtclserve11150011332D 0 0.00000 0.000001109360 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 164846 > NC(=O)[CH](CCO)N1C=C(F)C(=O)NC1=O > 35125270e3ff69d7 $$$$ 164847 ROtclserve11150011332D 0 0.00000 0.000001109385 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 10 1 0 0 0 0 12 14 2 0 0 0 0 4 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 164847 > 56642-75-2 > NC(=O)[CH](CCO)N1C=CC(=N)NC1=O > a5bc42f892a13bb8 $$$$ 164848 ROtclserve11150011332D 0 0.00000 0.000001109410 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 10 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 4 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 164848 > NC(=O)[CH](CCO)N1C=C(F)C(=N)NC1=O > 724af21bd9e81b6a $$$$ 164849 ROtclserve11150011332D 0 0.00000 0.00000121341 999-99-9 60 66 0 0 0 0 0 0 0 0 1 V2000 3.6730 0.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.6801 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 0.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0745 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8393 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8393 2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9797 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6755 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 2.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9398 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5120 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7911 2.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 2.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7994 0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5267 0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4408 0.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 0.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7013 3.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5710 1.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1831 1.5361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1355 1.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7655 2.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5598 2.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 3.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4141 0.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 11 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 14 19 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 164849 > 999-99-9 > FC1=CN=C(OC23CC4CC(CC(C4)C2)C3)N=C1OC56CC7CC(CC(C7)C5)C6 > e6bfd0cf309f1d6c $$$$ 164850 ROtclserve11150011332D 0 0.00000 0.000001109435 54 56 0 0 0 0 0 0 0 0 1 V2000 9.1064 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 3.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4464 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 -1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5404 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5837 -3.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8534 -2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -2.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -2.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 -3.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4164 0.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6433 1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7964 1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8604 3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 3.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 4.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 3.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -1.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 -0.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 1.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -3.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -3.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9214 -0.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7555 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7208 -3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1336 -2.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 -2.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 -2.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 29 2 0 0 0 0 28 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 164850 > 26279-89-0 > COC1=CC=C2C(=CC1=O)[CH](CCC3=CC(=C(OC)C(=C23)OC)OC)NC(=O)CCl > 894bbbcf53144a20 $$$$ 164851 ROtclserve11150011332D 0 0.00000 0.00000121343 999-99-9 54 56 0 0 0 0 0 0 0 0 1 V2000 8.2404 0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1064 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 2.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 -0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 3.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 3.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8534 -2.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 -3.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5837 -2.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 -4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4164 0.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6433 1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7964 1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9214 0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8604 3.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 4.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 3.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -1.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 -2.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7555 -1.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 -0.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 4.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 4.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 3.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -3.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -2.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2182 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 -3.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 9 12 1 0 0 0 0 16 19 1 0 0 0 0 22 23 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 164851 > 999-99-9 > COC1=CC2=C(C=CC1=O)C3=C(OC)C(=C(OC)C=C3CCC2NC(=O)CCl)OC > 51e74ddd520efdfd $$$$ 164852 ROtclserve11150011332D 0 0.00000 0.00000121344 42031-38-9 41 43 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 -0.9379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5322 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -0.4379 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5161 1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 -2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3002 2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 -3.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 2.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -4.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3942 3.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2583 4.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7851 -0.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 -1.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8254 0.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0150 -2.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 0.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -0.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 2.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8383 2.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -2.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 -3.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0413 -3.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 -4.7547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5704 3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7941 4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9463 4.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 18 23 2 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 12 16 1 0 0 0 0 17 20 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 2 1 -1 11 1 M END > 164852 > 42031-38-9 > COC1=CC2=C(C=C1)C(=C3C4=C(C=CC=C4)C=C[N+]3=C2)N.F[B-](F)(F)F > 11904b0d7336c518 $$$$ 164853 ROtclserve11150011332D 0 0.00000 0.000001109446 40 41 0 0 0 0 0 0 0 0 1 V2000 7.6962 1.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6962 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3871 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0052 0.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9562 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 2.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4170 0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0318 3.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 12 19 2 0 0 0 0 18 20 2 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164853 > C[CH](NC1=NC(=N)C=CN1[CH]2O[CH](CO)[CH](O)[CH]2O)C(O)=O > ed2a23135f716006 $$$$ 164854 ROtclserve11150011332D 0 0.00000 0.000001109449 41 42 0 0 0 0 0 0 0 0 1 V2000 7.6962 1.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6962 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3871 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0052 0.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9562 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 2.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4170 0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0318 3.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 19 21 2 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 164854 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=N)N=C2N[CH](CO)C(O)=O > 3da4d9a2a07e7648 $$$$ 164855 ROtclserve11150011332D 0 0.00000 0.000001109462 67 68 0 0 0 0 0 0 0 0 1 V2000 14.6244 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6244 1.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3153 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9334 0.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8844 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2121 2.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0366 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4433 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -3.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3429 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0120 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6768 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3718 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3452 0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9600 3.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5226 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6059 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0789 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -2.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 11 24 1 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 25 27 2 0 0 0 0 10 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 M END > 164855 > CCCCCCCCCCCCNC1=NC(=N)C=CN1[CH]2O[CH](CO)[CH](O)[CH]2O > b5c59e577f6f30cb $$$$ 164856 ROtclserve11150011332D 0 0.00000 0.000001109484 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4720 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -1.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.9014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9820 -1.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -2.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -3.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 -2.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4523 -2.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 1.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 1.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 3 14 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 164856 > 37069-33-3 > CC[C]1(O)C(=O)OCC2=C1C=C(C)N=C2O > 649ac99d72fb97e6 $$$$ 164857 ROtclserve11150011332D 0 0.00000 0.000001109494 37 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 164857 > CC(=O)OC1=C(C=CC2=CC=NC=C2)C3=C(C=CC=C3)C=C1 > 077987c4209606e3 $$$$ 164858 ROtclserve11150011332D 0 0.00000 0.000001109497 41 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9561 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9561 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9490 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3979 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3979 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9490 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > 164858 > CCO.OC1=C(C=CC2=CC=NC=C2)C3=C(C=CC=C3)C=C1 > 7fe85f8dce67ccc6 $$$$ 164859 ROtclserve11150011332D 0 0.00000 0.000001109498 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164859 > CCOC(=O)C(=CC1=C2C=CC=CC2=CC=C1)C3=CC=NC=C3 > 283fded3d8b772d9 $$$$ 164860 ROtclserve11150011332D 0 0.00000 0.000001109511 33 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 164860 > O=C(C=CC1=CC=NC=C1)C2=C3C=CC=CC3=CC=C2 > 6861e72f1a6cab70 $$$$ 164861 ROtclserve11150011332D 0 0.00000 0.000001109514 34 36 0 0 0 0 0 0 0 0 1 V2000 4.5175 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -0.7066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -0.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9217 -1.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 -2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -3.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -1.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -0.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 0.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.2653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -0.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -0.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 -1.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -2.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 164861 > 33654-67-0 > COC1=CC=C(OC)C2=C1C[CH]3CC(=O)O[C]23C > a6f94a8d88e260b7 $$$$ 164862 ROtclserve11150011332D 0 0.00000 0.000001109520 38 38 0 0 0 0 0 0 0 0 1 V2000 7.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -0.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 164862 > COC1=CC(=C(OC)C=C1)CC(CC(O)=O)(C(O)=O)C(O)=O > 82757df75fb0f206 $$$$ 164863 ROtclserve11150011332D 0 0.00000 0.000001109532 52 53 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 3 30 1 0 0 0 0 1 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 164863 > COC1=CC(=C(OC)C=C1)C=C(C(O)=O)C(=CC2=C(OC)C=CC(=C2)OC)C(O)=O > b3ed71a40da8e923 $$$$ 164864 ROtclserve11150011332D 0 0.00000 0.000001109552 47 50 0 0 0 0 0 0 0 0 1 V2000 5.5320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6381 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 164864 > 77422-60-7 > COC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(OC)C4=C1CC[CH](C4)C(C)=O > b8e31956329a9795 $$$$ 164865 ROtclserve11150011332D 0 0.00000 0.000001109577 49 52 0 0 0 0 0 0 0 0 1 V2000 5.3033 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -2.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -0.5646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4094 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 -1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -1.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9293 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9178 1.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8354 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7666 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7550 2.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7666 -1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8354 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9293 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9178 -2.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -2.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 -2.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 2.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 2.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 1.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 -1.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -1.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -1.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 1.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 1.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 0.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2883 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2461 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2461 -0.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -1.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 164865 > COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(OC)C4=C1CC[C](O)(C4)C(C)=O > 07bdcf425ce16ce2 $$$$ 164866 ROtclserve11150011332D 0 0.00000 0.000001109600 51 55 0 0 0 0 0 0 0 0 1 V2000 6.3981 1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 1.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 -1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -2.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6381 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.2674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -3.0772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 0.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -1.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 -2.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -2.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -0.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 3.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 3.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 1.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 20 23 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 6 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 164866 > CC(=O)[CH]1C[CH](C2=CC=CC=C2)C3=C(O)C4=C(C(=C3C1)O)C(=O)C5=CC=CC=C5C4=O > be38c7e0111a4579 $$$$ 164867 ROtclserve11150011332D 0 0.00000 0.000001109624 43 46 0 0 0 0 0 0 0 0 1 V2000 5.5320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 164867 > 85886-09-5 > COC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(OC)C4=C1C=CC(=C4)C(C)=O > 7e180efdf6cb2df7 $$$$ 164868 ROtclserve11150011332D 0 0.00000 0.000001109636 42 45 0 0 0 0 0 0 0 0 1 V2000 6.3981 1.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.0124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6497 2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -2.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 1.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 2.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -1.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -1.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 0.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 -1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 1.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 164868 > CC(=O)[CH]1C[CH](O)C2=C(C1)C(=C3C(=O)C4=CC=CC=C4C(=O)C3=C2O)O > 0a56a23c28d04257 $$$$ 164869 ROtclserve11150011332D 0 0.00000 0.000001109656 41 44 0 0 0 0 0 0 0 0 1 V2000 6.3981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6381 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9391 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 164869 > 77422-62-9 > CC(=O)[CH]1CCC2=C(C1)C(=C3C(=O)C4=CC=CC=C4C(=O)C3=C2O)O > 88994b36c04c2143 $$$$ 164870 ROtclserve11150011332D 0 0.00000 0.00000121362 15442-49-6 31 34 0 0 0 0 0 0 0 0 2 V2000 2.0000 2.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 0.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.0017 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.6362 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -0.4984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 0.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -0.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -2.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0893 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 6 9 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M RAD 1 5 2 M END > 164870 > 15442-49-6 > O=C1O[Cu]2(NC3=C1C=CC=C3)NC4=C(C=CC=C4)C(=O)O2 > 9bcf5144ba9f708c $$$$ 164871 ROtclserve11150011332D 0 0.00000 0.00000121363 999-99-9 31 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 0.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.0017 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -0.4984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 0.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -0.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -2.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0893 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 6 9 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 164871 > 999-99-9 > O=C1O[Zn]2(NC3=C1C=CC=C3)NC4=C(C=CC=C4)C(=O)O2 > 4f1755ac09f63115 $$$$ 164872 ROtclserve11150011332D 0 0.00000 0.000001109674 48 51 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 6 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 164872 > 5112-95-8 > C1=CC=C(C=C1)P(C#CP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 295b1c91074b84b9 $$$$ 164873 ROtclserve11150011332D 0 0.00000 0.000001109678 70 74 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 2 0 0 0 0 6 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 164873 > 23582-02-7 > C(CP(C1=CC=CC=C1)C2=CC=CC=C2)P(CCP(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > f0a426ff2b0ddfb2 $$$$ 164874 ROtclserve11150011332D 0 0.00000 0.000001109703 70 74 0 0 0 0 0 0 0 0 1 V2000 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 17 29 1 0 0 0 0 24 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 2 0 0 0 0 6 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 164874 > 23582-05-0 > C(C[As](C1=CC=CC=C1)C2=CC=CC=C2)P(CC[As](C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 4a3f17011c04dfad $$$$ 164875 ROtclserve11150011332D 0 0.00000 0.000001109727 88 93 0 0 0 0 0 0 0 0 1 V2000 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 26 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 3 45 1 0 0 0 0 45 46 2 0 0 0 0 6 46 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 M END > 164875 > 23582-03-8 > C(CP(C1=CC=CC=C1)C2=CC=CC=C2)P(CCP(C3=CC=CC=C3)C4=CC=CC=C4)CCP(C5=CC=CC=C5)C6=CC=CC=C6 > 9b42191f59458094 $$$$ 164876 ROtclserve11150011332D 0 0.00000 0.000001109752 88 93 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 3 45 1 0 0 0 0 45 46 2 0 0 0 0 6 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 M END > 164876 > 23582-04-9 > C(C[P](CCP(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)[P](CCP(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 > 79abd01202377891 $$$$ 164877 ROtclserve11150011332D 0 0.00000 0.000001109777 88 93 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 3 45 1 0 0 0 0 45 46 2 0 0 0 0 6 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 M END > 164877 > 23582-04-9 > C(C[P](CCP(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)[P](CCP(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 > 79abd01202377891 $$$$ 164878 ROtclserve11150011332D 0 0.00000 0.000001109802 74 76 0 0 0 0 0 0 0 0 1 V2000 8.9282 10.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 10.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -10.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 10.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 9.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 9.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 10.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -10.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -9.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -9.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -10.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -8.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -7.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 23 31 1 0 0 0 0 32 33 1 0 0 0 0 26 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 37 38 2 0 0 0 0 31 38 1 0 0 0 0 20 39 1 0 0 0 0 39 40 2 0 0 0 0 17 40 1 0 0 0 0 11 41 1 0 0 0 0 41 42 2 0 0 0 0 8 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 12 53 1 0 0 0 0 15 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 164878 > ClCCN(CCCl)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)C(=O)NN=CC3=CC=C(C=C3)N(CCCl)CCCl > d3b69fc7766fd748 $$$$ 164879 ROtclserve11150011332D 0 0.00000 0.000001109804 50 55 0 0 0 0 0 0 0 0 1 V2000 2.4051 5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 4.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -4.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7332 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7332 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 5.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 5.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -5.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -5.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8199 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2689 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2689 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8199 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 12 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 4 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 164879 > C1OC2=CC=C(C=CC3=C(C=CC4=CC5=C(OCO5)C=C4)N=C6C=CC=CC6=N3)C=C2O1 > 19d0c8f89b78744a $$$$ 164880 ROtclserve11150011332D 0 0.00000 0.000001109809 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 164880 > COC1=CC=CC(=C1OC)C=CC2=NC=CC3=CC=CC=C23 > a9b5f45cd3aaf117 $$$$ 164881 ROtclserve11150011332D 0 0.00000 0.000001109811 44 46 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 164881 > COC1=C(C=CC=C1)C=C2NC(=O)C(NC2=O)=CC3=C(OC)C=CC=C3 > bf4190d3b36e4f85 $$$$ 164882 ROtclserve11150011332D 0 0.00000 0.000001109820 60 62 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 29 32 1 0 0 0 0 33 34 1 0 0 0 0 26 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 9 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 27 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 164882 > COC1=CC(=CC(=C1OC)OC)C=C2NC(=O)C(NC2=O)=CC3=CC(=C(OC)C(=C3)OC)OC > 282195f43045ff56 $$$$ 164883 ROtclserve11150011332D 0 0.00000 0.000001109821 42 46 0 0 0 0 0 0 0 0 1 V2000 9.5920 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1363 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1363 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7199 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1808 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1808 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9211 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 20 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 164883 > O=C1NC(=CC2=CC3=C(OCO3)C=C2)C(=O)NC1=CC4=CC5=C(OCO5)C=C4 > 76dcbeb89044a060 $$$$ 164884 ROtclserve11150011332D 0 0.00000 0.000001109829 60 63 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 11 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 164884 > COC1=CC=CC(=C1OC)C=CC2=C(C=CC3=C(OC)C(=CC=C3)OC)N=C4C=CC=CC4=N2 > 48200c818aef816b $$$$ 164885 ROtclserve11150011332D 0 0.00000 0.000001109837 60 63 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 11 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 4 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 164885 > COC1=CC=C(C=CC2=C(C=CC3=CC(=C(OC)C=C3)OC)N=C4C=CC=CC4=N2)C=C1OC > 883ee21fd5af6199 $$$$ 164886 ROtclserve11150011332D 0 0.00000 0.000001109844 38 40 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 164886 > COC1=CC=CC(=C1OC)C=CC2=NC3=C(C=CC=C3)N=C2 > fb24eef0ddc5feb1 $$$$ 164887 ROtclserve11150011332D 0 0.00000 0.000001109847 38 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 164887 > 19904-36-0 > COC1=CC=C(C=CC2=CN=C3C=CC=CC3=N2)C=C1OC > 19476c43226612b5 $$$$ 164888 ROtclserve11150011332D 0 0.00000 0.000001109853 33 36 0 0 0 0 0 0 0 0 1 V2000 7.8600 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3920 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3920 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4788 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -1.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4788 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 5 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 2 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 164888 > 19904-37-1 > C1OC2=C(O1)C=C(C=C2)C=CC3=CN=C4C=CC=CC4=N3 > b57c642920880d69 $$$$ 164889 ROtclserve11150011332D 0 0.00000 0.000001109857 52 54 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 2 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 164889 > COC1=CC=CC(=C1OC)C=C2NC(=O)C(NC2=O)=CC3=C(OC)C(=CC=C3)OC > 1ae7965fbd4a3f0f $$$$ 164890 ROtclserve11150011332D 0 0.00000 0.000001109864 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 164890 > 63680-93-3 > C(ON=CC1=CC=CC=N1)C2=CC=CC=C2 > 00a0034b6d8e639f $$$$ 164891 ROtclserve11150011332D 0 0.00000 0.00000121383 1200-55-1 28 27 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 5 -1 11 1 M END > 164891 > 1200-55-1 > COS([O-])(=O)=O.C[N+]1=C(C=CC=C1)C=NO > 00ffc0a3fa9b6216 $$$$ 164892 ROtclserve11150011332D 0 0.00000 0.00000121384 999-99-9 29 29 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 1 9 1 M END > 164892 > 999-99-9 > OC(=O)C[N+]1=CC=CC=C1.C2=CC=NC=C2 > dfffc91e38ec017b $$$$ 164893 ROtclserve11150011332D 0 0.00000 0.000001109893 25 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 164893 > 3086-72-4 > COC1=C(O)C(=CC(=C1)C(N)=O)OC > 052fdb79511ca1cc $$$$ 164894 ROtclserve11150011332D 0 0.00000 0.000001109894 46 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 164894 > COC1=CC(=CC=C1)N=CC2=CC=C(C=C2)C=NC3=CC(=CC=C3)OC > 71c440aad7483f8d $$$$ 164895 ROtclserve11150011332D 0 0.00000 0.000001109909 46 48 0 0 0 0 0 0 0 0 1 V2000 5.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 164895 > 3525-51-7 > COC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C=NC3=CC=C(OC)C=C3 > f87af03d9e5421f7 $$$$ 164896 ROtclserve11150011332D 0 0.00000 0.000001109915 44 46 0 0 0 0 0 0 0 0 2 V2000 6.3301 -5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 M CHG 4 1 1 8 -1 28 1 30 -1 M END > 164896 > OC1=C(C=C(C=C1)[N+]([O-])=O)N=CC2=CC=C(C=C2)C=NC3=CC(=CC=C3O)[N+]([O-])=O > 25dc9a5eba388f99 $$$$ 164897 ROtclserve11150011332D 0 0.00000 0.000001109919 47 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > 164897 > 56677-60-2 > CCCCCCCCCCCCCCOC(Cl)=O > a583ca92d2798bee $$$$ 164898 ROtclserve11150011332D 0 0.00000 0.00000121390 17083-85-1 34 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 164898 > 17083-85-1 > [BH4-].CC[N+](CC)(CC)CC > 6ad9d79879cc4323 $$$$ 164899 ROtclserve11150011332D 0 0.00000 0.000001109923 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5133 2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -1.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -2.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.8030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4514 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 3.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -1.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -2.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -1.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 0.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -2.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -3.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -2.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 1.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9353 2.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 164899 > C[CH]1CNC2=C(NC1=O)C=C(C)C(=C2)C > 48b2e726e093e1ac $$$$ 164900 ROtclserve11150011332D 0 0.00000 0.000001109929 38 40 0 0 0 0 0 0 0 0 1 V2000 5.0034 3.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 3.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3529 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3529 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6471 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6471 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 3.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 3.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 12 18 1 0 0 0 0 9 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 21 27 1 0 0 0 0 2 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 25 37 1 0 0 0 0 28 38 1 0 0 0 0 M END > 164900 > OC(=O)C1=C(C=CC=C1)C(C2=CC(=C(O)C(=C2)I)I)=C3C=C(I)C(=O)C(=C3)I > 9e7f50261a5aa175 $$$$ 164901 ROtclserve11150011332D 0 0.00000 0.00000121393 16883-45-7 22 20 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 164901 > 16883-45-7 > [BH4-].C[N+](C)(C)C > 1b51c8e9202adfa4 $$$$ 164902 ROtclserve11150011332D 0 0.00000 0.000001109943 31 32 0 0 0 0 0 0 0 0 1 V2000 6.7824 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0924 1.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 2.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 1.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 3.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -1.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -2.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -2.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -3.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -3.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -2.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 164902 > 65132-13-0 > CC1=NC2=C(C=C(C)C(=C2)C)N=C(C)C1 > 173816fd640393d2 $$$$ 164903 ROtclserve11150011332D 0 0.00000 0.000001109946 34 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 164903 > CC1=C(CN)C(=C(C)C(=C1C)CN)C > 91177e4c24239839 $$$$ 164904 ROtclserve11150011332D 0 0.00000 0.000001109953 18 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 164904 > 74411-22-6 > NNC1=CC=C(SC#N)C=C1 > f00cec8e1da14e61 $$$$ 164905 ROtclserve11150011332D 0 0.00000 0.000001109955 35 35 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164905 > CC1=CC=C(C=C1)S(=O)(=O)N[CH](CCC(O)=O)C(O)=O > 20c5dd065d1034d8 $$$$ 164906 ROtclserve11150011332D 0 0.00000 0.000001109971 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 164906 > 93-69-6 > CC1=C(NC(=N)NC(N)=N)C=CC=C1 > 4c67d5576ba74277 $$$$ 164907 ROtclserve11150011332D 0 0.00000 0.000001109973 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 164907 > 122-27-0 > CC1=CC=CC(=C1)OC(=O)CC2=CC=CC=C2 > 02c875e1dd6ea18a $$$$ 164908 ROtclserve11150011332D 0 0.00000 0.000001109998 40 40 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 164908 > CC1=CC=C(C=C1)S(=O)(=O)NCCCC[CH](N)C(O)=O > 06dd73392e95883a $$$$ 164909 ROtclserve11150011332D 0 0.00000 0.000001110017 50 52 0 0 0 0 0 0 0 0 1 V2000 5.5000 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 164909 > 10113-31-2 > CC(=O)O[Sn](CC1=CC=CC=C1)(CC2=CC=CC=C2)CC3=CC=CC=C3 > b72767aea34e1ecf $$$$ 164910 ROtclserve11150011332D 0 0.00000 0.000001110037 80 82 0 0 0 0 0 0 0 0 1 V2000 5.5000 1.2811 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 1.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 4.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 4.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -3.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 -3.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -4.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -0.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -2.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -2.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -0.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 1.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 1.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 2.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 4.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 5.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 4.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 2.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 2.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 2.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -0.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -1.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 -0.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4174 -1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1077 -1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5826 -1.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8923 -0.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9174 -2.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6077 -2.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0826 -1.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 -1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4174 -3.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1077 -3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5826 -2.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -2.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9174 -4.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6077 -4.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0826 -3.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -3.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4631 -5.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3100 -5.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5369 -4.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 M END > 164910 > 3151-32-4 > CCCCCCCCCCCC(=O)O[Sn](CC1=CC=CC=C1)(CC2=CC=CC=C2)CC3=CC=CC=C3 > 0c7cfc48f3b832a1 $$$$ 164911 ROtclserve11150011332D 0 0.00000 0.000001110062 55 55 0 0 0 0 0 0 0 0 1 V2000 6.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7500 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -1.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 0.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 164911 > 15741-98-7 > CCCC[Sn](CCCC)(CCCC)OC1=CC=C(Cl)C(=C1)C > 8665a40e69c3b1f6 $$$$ 164912 ROtclserve11150011332D 0 0.00000 0.000001110084 57 58 0 0 0 0 0 0 0 0 1 V2000 3.2679 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2673 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6260 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6260 1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 -3.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 -3.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -1.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -2.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 -1.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0678 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0678 1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.6194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -1.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -2.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -2.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.9213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 164912 > 5488-45-9 > CCCC[Sn](CCCC)(CCCC)OC1=C2N=CC=CC2=CC=C1 > b11d7674fbe7ca75 $$$$ 164913 ROtclserve11150011332D 0 0.00000 0.000001110099 62 63 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0179 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 3.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 2.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 2.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -3.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 164913 > 3644-37-9 > CCCC[Sn](CCCC)(CCCC)OC1=C(C=CC=C1)C2=CC=CC=C2 > d3f7daab5e60a3d2 $$$$ 164914 ROtclserve11150011332D 0 0.00000 0.000001110124 52 52 0 0 0 0 0 0 0 0 1 V2000 4.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7500 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -1.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 0.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 164914 > 73927-98-7 > CCCC[Sn](CCCC)(CCCC)OC1=C(Cl)C=C(Cl)C(=C1)Cl > 9f927274131121a7 $$$$ 164915 ROtclserve11150011332D 0 0.00000 0.000001110146 36 35 0 0 0 0 0 0 0 0 1 V2000 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 164915 > 143-22-6 > CCCCOCCOCCOCCO > 3c6c25aa4dda8464 $$$$ 164916 ROtclserve11150011332D 0 0.00000 0.000001110147 44 43 0 0 0 0 0 0 0 0 1 V2000 5.9641 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -0.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -0.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 0.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 164916 > 57197-29-2 > CCOC(=O)[CH](C)CC(C)(C(=O)OCC)C(=O)OCC > fce1a1e95b44e1bb $$$$ 164917 ROtclserve11150011332D 0 0.00000 0.000001110160 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 164917 > 10519-73-0 > CC(=O)NCC1=C(C)C=C(C)C(=C1)C > 00c09fe13e711a5b $$$$ 164918 ROtclserve11150011332D 0 0.00000 0.000001110185 41 42 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 164918 > 118-56-9 > C[CH]1C[CH](CC(C)(C)C1)OC(=O)C2=C(O)C=CC=C2 > ee25a4d825eeaa33 $$$$ 164919 ROtclserve11150011332D 0 0.00000 0.000001110207 27 28 0 0 0 0 0 0 0 0 1 V2000 4.9889 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2619 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -2.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -1.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 164919 > 41652-83-9 > C[CH]1NC2=C(C=CC=C2C)[CH]1C > 84e36539e1046916 $$$$ 164920 ROtclserve11150011332D 0 0.00000 0.00000121412 19568-26-4 38 36 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 As 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M RAD 1 1 2 M END > 164920 > 19568-26-4 > CCCN(CCC)CCC.F[As](F)(F)(F)(F)F > 1ac3fe5570f0bae0 $$$$ 164921 ROtclserve11150011332D 0 0.00000 0.000001110218 43 45 0 0 0 0 0 0 0 0 1 V2000 3.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 164921 > NCC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > a3025ca1f7ce4bd8 $$$$ 164922 ROtclserve11150011332D 0 0.00000 0.000001110226 33 32 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 164922 > CC(C)[CH](N)C(=O)NCC(=O)NCC(O)=O > 1b2d7b160f028860 $$$$ 164923 ROtclserve11150011332D 0 0.00000 0.000001110246 25 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 164923 > 20375-42-2 > CC(=O)OC1=CC(=CC=C1)C=CC(O)=O > e02255ad26b71cca $$$$ 164924 ROtclserve11150011332D 0 0.00000 0.000001110251 20 19 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 164924 > CC[CH](SC(C)=O)C(O)=O > e5f280292c37efb8 $$$$ 164926 ROtclserve11150011332D 0 0.00000 0.000001110263 19 18 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > 164926 > 27817-67-0 > CCCSCC=C > 0a867ae15cdbce21 $$$$ 164927 ROtclserve11150011332D 0 0.00000 0.00000121418 999-99-9 17 18 0 0 0 0 0 0 0 0 2 V2000 2.5877 0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.0000 0.0000 Al 0 4 0 0 0 0 0 0 0 0 0 0 4.5768 0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 M RAD 1 2 2 M END > 164927 > 999-99-9 > O[Al]12(O)(OC(=O)C(=O)O1)OC(=O)C(=O)O2 > 95a6d6e921a2da78 $$$$ 164928 ROtclserve11150011332D 0 0.00000 0.000001110288 30 32 0 0 0 0 0 0 0 0 1 V2000 7.2125 -2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -1.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 15 19 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M END > 164928 > 83-62-5 > NC1=C(C=CC2=C1C(=O)C3=C(C=CC=C3)C2=O)S(O)(=O)=O > c83c6acf6207db0d $$$$ 164929 ROtclserve11150011332D 0 0.00000 0.000001110292 30 32 0 0 0 0 0 0 0 0 1 V2000 7.2125 1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2327 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -1.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 13 22 1 0 0 0 0 18 21 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 21 30 1 0 0 0 0 M END > 164929 > 6258-06-6 > NC1=C(C=C(Br)C2=C1C(=O)C3=C(C=CC=C3)C2=O)S(O)(=O)=O > 79a81a65a0859d06 $$$$ 164930 ROtclserve11150011332D 0 0.00000 0.000001110301 26 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 164930 > 74185-95-8 > CCCCOC1=CC=C(N)C=N1 > a017a86755e51c54 $$$$ 164931 ROtclserve11150011332D 0 0.00000 0.000001110326 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 164931 > 645-20-5 > NC1=NC(=NC=N1)NC2CCCCC2 > fe2b86fb384ebe30 $$$$ 164932 ROtclserve11150011332D 0 0.00000 0.000001110333 46 45 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5482 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 164932 > 25646-71-3 > CCN(CCNS(C)(=O)=O)C1=CC=C(N)C(=C1)C.OS(O)(=O)=O > ff7d7a4ae31eecf6 $$$$ 164933 ROtclserve11150011332D 0 0.00000 0.000001110334 48 51 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 2 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 8 20 2 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 2 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 1 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 164933 > 81-68-5 > COC1=C(N)C2=C(C(=O)C3=CC=CC=C3C2=O)C(=C1)NS(=O)(=O)C4=CC=C(C)C=C4 > 79cf84a058325eb4 $$$$ 164934 ROtclserve11150011332D 0 0.00000 0.000001110344 10 10 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -0.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -0.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > 164934 > 10495-63-3 > NN1C=NN=C1 > cb0415d38dd52f16 $$$$ 164935 ROtclserve11150011332D 0 0.00000 0.000001110345 21 20 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 164935 > 1741-83-9 > CCCCCSC > 47b4dd6c82c9cfc6 $$$$ 164936 ROtclserve11150011332D 0 0.00000 0.000001110370 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 164936 > 57066-79-2 > O[CH]1CO[CH](O)[CH](O)[CH]1O > 63469c9878e34ce8 $$$$ 164937 ROtclserve11150011332D 0 0.00000 0.00000121428 91250-27-0 45 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3176 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 164937 > 91250-27-0 > NC(CCCNC(N)=N)C(O)=O.NC(CCC(O)=O)C(O)=O > 34449973c9c8998f $$$$ 164938 ROtclserve11150011332D 0 0.00000 0.000001110419 37 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 164938 > NC(=O)[CH](CC1=CC=C(O)C=C1)NC(=O)C2=CC=CC=C2 > ea629eeab0221514 $$$$ 164939 ROtclserve11150011332D 0 0.00000 0.000001110438 51 51 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > 164939 > C[CH](O)CN1CCN(CC1)CN(C[CH](C)O)C[CH](C)O > 8e759f3ffa491ae5 $$$$ 164940 ROtclserve11150011332D 0 0.00000 0.000001110461 21 22 0 0 0 0 0 0 0 0 1 V2000 5.1898 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 1.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -0.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0674 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2815 0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 0.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3576 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2325 1.9658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 2.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 2.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -1.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5676 -1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4337 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 164940 > 10381-75-6 > CN1C(=O)N(C)C2=C(N=C(Br)N2)C1=O > a01d391720e71835 $$$$ 164941 ROtclserve11150011332D 0 0.00000 0.00000121432 19372-44-2 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 6 9 2 0 0 0 0 12 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 4 3 1 7 1 8 1 9 1 M END > 164941 > 19372-44-2 > CC1=[O+][Ca]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C > d87cef612abb7049 $$$$ 164942 ROtclserve11150011332D 0 0.00000 0.000001110462 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 164942 > 46118-95-0 > CC1=NC(=NC=C1)SCC(O)=O > da39c16ec9d0207d $$$$ 164943 ROtclserve11150011332D 0 0.00000 0.000001110480 48 50 0 0 0 0 0 0 0 0 1 V2000 8.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 164943 > CC[CH](O)C1=C(OCC2=CC=CC=C2)N=C(OCC3=CC=CC=C3)N=C1 > e071c6d196dd0c8c $$$$ 164944 ROtclserve11150011332D 0 0.00000 0.00000121435 999-99-9 40 43 0 0 0 0 0 0 0 0 1 V2000 7.7102 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5789 -1.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 0.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 -0.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -1.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6512 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 -3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -3.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 7 11 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 164944 > 999-99-9 > CP1(CCC2=C(C1)C3=C(N2)C=CC=C3)C4=CC=CC=C4 > 99faedfea2b0e3ae $$$$ 164945 ROtclserve11150011332D 0 0.00000 0.00000121436 36720-91-9 56 61 0 0 0 0 0 0 0 0 1 V2000 7.7102 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0768 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6622 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7488 1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7261 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6785 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3785 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -1.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2347 -0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 -0.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -1.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4709 1.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2403 -1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5595 2.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6512 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 -3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1428 2.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 0.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8656 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -3.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9850 -0.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 21 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 2 0 0 0 0 10 16 1 0 0 0 0 15 20 1 0 0 0 0 23 24 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 164945 > 36720-91-9 > C1CP(CC2=C3C=CC=CC3=CC=C2)(CC4=C1NC5=C4C=CC=C5)C6=CC=CC=C6 > 71e77612921ee9a3 $$$$ 164946 ROtclserve11150011332D 0 0.00000 0.00000121437 36763-71-0 59 64 0 0 0 0 0 0 0 0 1 V2000 8.0546 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7265 0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7039 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3759 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0932 1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0705 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3972 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0229 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0760 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7229 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -1.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5791 -0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -0.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8152 1.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 -0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 2.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9032 -3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9956 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4872 2.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8085 0.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4891 -3.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3293 -0.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 -0.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -1.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 10 17 1 0 0 0 0 15 20 1 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 29 30 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 164946 > 36763-71-0 > CC1=CC2=C(NC3=C2CP(CC3)(CC4=C5C=CC=CC5=CC=C4)C6=CC=CC=C6)C=C1 > e398299abd8826e2 $$$$ 164947 ROtclserve11150011332D 0 0.00000 0.000001110500 35 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.3368 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 7.7435 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0760 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9032 -3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4891 -3.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9956 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 -0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 9 16 1 0 0 0 0 8 9 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164947 > 36720-83-9 > FC1=CC2=C(NC3=C2C[P](CC3)C4=CC=CC=C4)C=C1 > bc5cd1e61a66bb48 $$$$ 164948 ROtclserve11150011332D 0 0.00000 0.000001110504 36 39 0 0 0 0 0 0 0 0 1 V2000 7.2814 -1.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.7553 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 6.0567 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7728 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7227 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 -1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1811 -2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2312 -2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 1.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 -0.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6462 0.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 -0.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5157 -1.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 -2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 164948 > 36720-87-3 > FC1=CC2=C(NC3=C2C[P](=O)(CC3)C4=CC=CC=C4)C=C1 > d39cafc245e39af9 $$$$ 164949 ROtclserve11150011332D 0 0.00000 0.00000121440 36720-93-1 56 61 0 0 0 0 0 0 0 0 1 V2000 8.0546 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7265 0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7039 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3759 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0932 1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0705 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3972 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0229 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0760 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7229 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -1.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5791 -0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -0.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8152 1.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 -0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 2.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9032 -3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9956 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4872 2.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8085 0.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4891 -3.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3293 -0.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 10 17 1 0 0 0 0 15 20 1 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 29 30 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 164949 > 36720-93-1 > FC1=CC2=C(NC3=C2CP(CC3)(CC4=C5C=CC=CC5=CC=C4)C6=CC=CC=C6)C=C1 > 7fb9ad1dbd73c8e6 $$$$ 164950 ROtclserve11150011332D 0 0.00000 0.000001110522 36 39 0 0 0 0 0 0 0 0 1 V2000 7.2814 -1.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.7553 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 6.0567 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7728 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7227 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 -1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1811 -2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2312 -2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 1.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 -0.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6462 0.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 -0.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5157 -1.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 -2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 164950 > 36720-88-4 > ClC1=CC2=C(NC3=C2C[P](=O)(CC3)C4=CC=CC=C4)C=C1 > 6cb2610814e4fe3c $$$$ 164951 ROtclserve11150011332D 0 0.00000 0.000001110539 36 39 0 0 0 0 0 0 0 0 1 V2000 7.2814 -1.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -0.7553 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 6.0567 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7728 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7227 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 -1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1811 -2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2312 -2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -1.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 1.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 -0.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6462 0.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 -0.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5157 -1.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 -2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 9 11 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 164951 > 36720-89-5 > BrC1=CC2=C(NC3=C2C[P](=O)(CC3)C4=CC=CC=C4)C=C1 > a517422cb73a598b $$$$ 164952 ROtclserve11150011332D 0 0.00000 0.00000121443 36720-92-0 57 62 0 0 0 0 0 0 0 0 1 V2000 9.0335 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0562 -0.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7055 0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0357 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6828 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4001 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4097 -2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7014 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3548 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9856 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0721 1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0760 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3676 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0495 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3761 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0019 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7018 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 -1.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 -1.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5580 -0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 -0.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 -0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 -1.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7572 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 1.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1975 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4355 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8952 -0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5636 -1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 2.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8821 -3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9746 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4661 2.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7874 0.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1889 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4680 -3.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3083 -0.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 2.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 10 17 1 0 0 0 0 15 20 1 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 29 30 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 164952 > 36720-92-0 > OC1=CC2=C(NC3=C2CP(CC3)(CC4=C5C=CC=CC5=CC=C4)C6=CC=CC=C6)C=C1 > 8abe95f6924a1b63 $$$$ 164953 ROtclserve11150011332D 0 0.00000 0.000001110556 58 60 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.2212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -2.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3320 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -2.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1961 -0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0641 -0.2721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0679 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9359 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9397 2.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0756 2.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8077 2.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9282 -0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9243 -1.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7961 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 0.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8540 -3.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4764 -3.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 -1.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 -1.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -2.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5899 -2.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1937 -1.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0617 -0.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8581 1.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4569 0.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1457 0.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5469 1.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8101 3.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3318 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6024 0.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1963 -0.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 13 28 2 0 0 0 0 14 29 1 0 0 0 0 29 30 2 0 0 0 0 17 30 1 0 0 0 0 4 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 2 33 1 0 0 0 0 32 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 24 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 164953 > CN(CCC1=NC2=C(N)N=C(N)N=C2N=C1)C3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O > 62dc27df621a1e1c $$$$ 164954 ROtclserve11150011342D 0 0.00000 0.000001110581 70 72 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.4349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -3.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -2.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3320 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1961 -1.0171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0641 -0.5204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0679 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9359 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9397 1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8077 2.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8115 3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6795 3.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0756 2.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9282 -1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7961 -0.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6602 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5281 -0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9243 -2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 -3.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8540 -4.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4764 -3.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 -1.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 -1.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -2.9702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5899 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1937 -1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0617 -1.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8581 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4569 0.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1457 0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5469 1.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6017 4.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2005 3.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9874 3.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2176 4.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3715 4.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2598 -1.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0569 -1.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8361 -1.0719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0663 -0.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2202 0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6024 0.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1963 -0.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 2 0 0 0 0 13 32 2 0 0 0 0 14 33 1 0 0 0 0 33 34 2 0 0 0 0 17 34 1 0 0 0 0 4 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 2 37 1 0 0 0 0 36 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 6 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 164954 > CCOC(=O)CC[CH](NC(=O)C1=CC=C(C=C1)N(C)CCC2=NC3=C(N)N=C(N)N=C3N=C2)C(=O)OCC > 0d15f9d13671f881 $$$$ 164955 ROtclserve11150011342D 0 0.00000 0.000001110606 33 35 0 0 0 0 0 0 0 0 1 V2000 6.2594 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 1.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 3.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -3.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 2 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 164955 > CC(=O)OCCN1C2=C(C=CC=C2)C3=CN=CC=C13 > 094c4ff7e2b305cc $$$$ 164956 ROtclserve11150011342D 0 0.00000 0.000001110623 42 45 0 0 0 0 0 0 0 0 1 V2000 4.3142 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6278 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3178 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1647 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9378 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2051 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 10 16 1 0 0 0 0 8 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 164956 > CC1=C2N(CCCCl)C3=CC=CC=C3C2=C(C)C4=CN=CC=C14 > 08c1fbf958a4ab29 $$$$ 164957 ROtclserve11150011342D 0 0.00000 0.000001110639 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 164957 > CC1=CC=CC(=N1)CO > 1ce692105692d8ea $$$$ 164958 ROtclserve11150011342D 0 0.00000 0.000001110644 57 58 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 2 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 164958 > 82318-17-0 > CCCCCCCCN(C1=CC=C(C=C1)C(O)=O)S(=O)(=O)C2=CC=C(C)C=C2 > cc6392e17e1c0ee8 $$$$ 164959 ROtclserve11150011342D 0 0.00000 0.000001110657 55 56 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 12 17 3 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 16 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 164959 > CCCCCCCCN(C1=CC=C(C=C1)C#N)S(=O)(=O)C2=CC=C(C)C=C2 > b4322d03d1bfc3db $$$$ 164960 ROtclserve11150011342D 0 0.00000 0.000001110679 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 164960 > OCCNC1=CC=C(C=C1)C(O)=O > 5c546138d19a4ad0 $$$$ 164961 ROtclserve11150011342D 0 0.00000 0.000001110701 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 164961 > OC(=O)C1=CC=C(C=C1)N(CCOC=O)C=O > 6326bb4bf888e1a4 $$$$ 164962 ROtclserve11150011342D 0 0.00000 0.000001110707 19 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 164962 > 59086-73-6 > CCCCNC(S)=S > 8b82604b1b3006b2 $$$$ 164963 ROtclserve11150011342D 0 0.00000 0.000001110732 19 19 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 164963 > 37632-19-2 > COC1=CC=C(C=C1)P(Cl)(Cl)=S > 0908cdbcbd3d6dc7 $$$$ 164964 ROtclserve11150011342D 0 0.00000 0.000001110742 18 18 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 164964 > 6588-16-5 > CC1=CC=C(C=C1)P(Cl)(Cl)=S > 516d0685fa32c9bd $$$$ 164965 ROtclserve11150011342D 0 0.00000 0.000001110746 18 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 3 11 2 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 164965 > 4947-89-1 > NC(=S)NC1=CC(=CC=C1)Cl > 0f32ff244ee6067e $$$$ 164966 ROtclserve11150011342D 0 0.00000 0.000001110748 25 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 164966 > 63507-03-9 > COP(OC)C1=CC=C(C)C=C1 > 1f4ff2b3bb92de75 $$$$ 164967 ROtclserve11150011342D 0 0.00000 0.000001110757 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 164967 > 53616-16-3 > OC(=O)C=CC(=O)NC1=C(Cl)C=CC=C1 > 71761f368a91e77c $$$$ 164968 ROtclserve11150011342D 0 0.00000 0.000001110759 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 164968 > CCCCCCC[CH](N)CC(O)=O > 19fe0d75d0d91693 $$$$ 164969 ROtclserve11150011342D 0 0.00000 0.000001110764 27 28 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3819 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 164969 > 51822-55-0 > CN(C)CN1C(=O)C2=C(C=CC=C2)C1=O > 1c13e97bd50dc72f $$$$ 164970 ROtclserve11150011342D 0 0.00000 0.000001110770 25 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 3 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 164970 > CCOC1=C(C=C(Br)C=C1Br)C=C(C#N)C#N > bc1c21596a2cd2cf $$$$ 164971 ROtclserve11150011342D 0 0.00000 0.000001110788 24 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 11 14 3 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 164971 > S=C(NNC1=CC=CC=C1)SCC#C > a975b2ba2b045a3d $$$$ 164972 ROtclserve11150011342D 0 0.00000 0.000001110791 32 32 0 0 0 0 0 0 0 0 1 V2000 3.8660 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.1830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 164972 > C[CH]1C[CH](CC(C)(C)C1)NC(S)=S > 98aeb7093b4f793f $$$$ 164973 ROtclserve11150011342D 0 0.00000 0.000001110814 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 164973 > 2373-79-7 > CCOC1=CC=C(C=CC(O)=O)C=C1 > 7d0766cd7386f636 $$$$ 164974 ROtclserve11150011342D 0 0.00000 0.000001110824 25 25 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 3 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 164974 > 2826-27-9 > CCOC1=CC=C(C=C1)C=C(C#N)C#N > 7d3fb6d03b8e7918 $$$$ 164975 ROtclserve11150011342D 0 0.00000 0.000001110839 39 39 0 0 0 0 0 0 0 0 1 V2000 3.8660 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 164975 > C[CH]1C[CH](CC(C)(C)C1)NC(=S)N(C)C > 03fd14741e51ac6c $$$$ 164976 ROtclserve11150011342D 0 0.00000 0.000001110847 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.2132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.0469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 1.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 4.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 5.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 4.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 3.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -4.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 164976 > CCOC=C1SC(=S)N(C1=O)C2=CC(=CC=C2)O > aea9b529a94d0460 $$$$ 164977 ROtclserve11150011342D 0 0.00000 0.000001110859 30 31 0 0 0 0 0 0 0 0 1 V2000 4.6144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.0241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -1.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 -0.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -1.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 -0.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 -0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 164977 > 13906-07-5 > CCCCN1C(=S)NC2=C(C=CC=C2)C1=O > 55d0b9589ac51e7f $$$$ 164978 ROtclserve11150011342D 0 0.00000 0.000001110868 35 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 164978 > CCOC(=O)NNC(=O)C1=C(C=CC=C1)N(C)C > 6a577f75e43a7ce9 $$$$ 164979 ROtclserve11150011342D 0 0.00000 0.000001110883 29 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 164979 > 55704-21-7 > SC1=C(NC(=S)NC2=CC=CC=C2)C=CC=C1 > 1d024e2690ebb29f $$$$ 164980 ROtclserve11150011342D 0 0.00000 0.000001110885 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.7132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 1.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -4.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 164980 > CCOC=C1SC(=S)N(C1=O)C2=CC(=CC=C2)C > bf1baf01c95d811d $$$$ 164981 ROtclserve11150011342D 0 0.00000 0.000001110897 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 11 14 1 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 164981 > 93429-24-4 > CC(C)N1CSC(=S)N(C1)CC2=CC=CC=C2 > f5ae857e9ceb322b $$$$ 164982 ROtclserve11150011342D 0 0.00000 0.000001110916 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 164982 > 21258-04-8 > ClC1=CC=CC(=C1)NC(=S)NC(=O)C2=CC=CC=C2 > d6a5467d3ea2df9c $$$$ 164983 ROtclserve11150011342D 0 0.00000 0.000001110918 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 11 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 164983 > C[CH](CC1=CC=CC=C1)NC(=O)C=CC(O)=O > ae21994668025aa3 $$$$ 164984 ROtclserve11150011342D 0 0.00000 0.000001110943 38 38 0 0 0 0 0 0 0 0 1 V2000 5.5981 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -4.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -4.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 164984 > C[CH]1C[CH](CC(C)(C)C1)NC(=O)C=CC(O)=O > ba42bae9e4812496 $$$$ 164985 ROtclserve11150011342D 0 0.00000 0.000001110966 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.5368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.7969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 4.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 5.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 5.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 4.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 3.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -5.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -5.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -4.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -3.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 164985 > CCOC=C1SC(=S)N(C1=O)C2=CC=C(OCC)C=C2 > e272d42dfff6ae38 $$$$ 164986 ROtclserve11150011342D 0 0.00000 0.000001110985 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164986 > COC1=CC=C(CSC(=S)NNC2=CC=CC=C2)C=C1 > 41e0bd78fc77b2f3 $$$$ 164987 ROtclserve11150011342D 0 0.00000 0.000001110990 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.9946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8479 1.8036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 3.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.5442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.5442 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 4.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 5.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 20 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 164987 > NC1=C(S[CH]2CC(=O)N(C2=O)C3=C(Cl)C=C(Br)C=C3)C=CC=C1 > d429ef0ae41bf989 $$$$ 164988 ROtclserve11150011342D 0 0.00000 0.000001111009 35 37 0 0 0 0 0 0 0 0 1 V2000 4.8255 1.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.9809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 3.0170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 1.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 4.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 4.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 2.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 164988 > NC1=C(S[CH]2CC(=O)N(C2=O)C3=CC(=CC=C3)Cl)C=CC=C1 > c46a0fd56f6e553e $$$$ 164989 ROtclserve11150011342D 0 0.00000 0.000001111031 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 164989 > 10076-13-8 > COC1=CC=C(C=C1)N=C=NC2=CC=C(OC)C=C2 > c3ea42d89f7d0dfc $$$$ 164990 ROtclserve11150011342D 0 0.00000 0.000001111034 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 164990 > 1227-45-8 > COC1=CC=C(NC(=S)NC2=CC=C(OC)C=C2)C=C1 > 261ad48590e0a486 $$$$ 164991 ROtclserve11150011342D 0 0.00000 0.000001111035 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.9946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 1.8036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 3.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.5442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -3.5442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 4.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 5.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 164991 > NC1=C(S[CH]2CC(=O)N(C2=O)C3=CC(=C(Cl)C=C3)Cl)C=CC=C1 > 8962a17ac6f65760 $$$$ 164992 ROtclserve11150011342D 0 0.00000 0.000001111056 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 164992 > CN(C)C1=C(C=CC=C1)C(=O)NN=CC2=CC=C(F)C=C2 > ca2b066c25bed0c4 $$$$ 164993 ROtclserve11150011342D 0 0.00000 0.000001111064 38 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 164993 > CC1=C(C)C=C(CSC(=S)NNC2=CC=CC=C2)C=C1 > 1a0523d6c967ed5a $$$$ 164994 ROtclserve11150011342D 0 0.00000 0.000001111073 40 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164994 > CN(C)C1=C(C=CC=C1)C(=O)NNC(=S)NC2=CC=CC=C2 > 2a855677e422f972 $$$$ 164995 ROtclserve11150011342D 0 0.00000 0.000001111075 35 38 0 0 0 0 0 0 0 0 1 V2000 4.9889 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.5928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -0.1810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8258 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8258 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 0.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 -2.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3628 -2.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3628 -0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 1.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 -3.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -3.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5798 -3.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 16 21 1 0 0 0 0 10 22 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 164995 > CC1=CC=C2NN(CN3C(=O)C4=C(C=CC=C4)C3=O)SC2=C1 > 21d609a65469fd35 $$$$ 164996 ROtclserve11150011342D 0 0.00000 0.000001111090 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 164996 > 15994-13-5 > COC1=C(OC)C=C(CCN=CC2=CC=C(Cl)C=C2)C=C1 > f7385a0e929f47fb $$$$ 164997 ROtclserve11150011342D 0 0.00000 0.000001111115 35 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 164997 > 18437-79-1 > FC1=CC=C(C=C1)P(=O)(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3 > 067403dc0e9860a5 $$$$ 164998 ROtclserve11150011342D 0 0.00000 0.000001111136 42 43 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -2.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -3.2910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -2.8297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 -3.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3557 -2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 -2.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0255 -1.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4419 -3.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3079 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4450 -3.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9129 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1848 -1.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 164998 > CCOC=C1SC(=S)N(CCC2=CC=C(OC)C(=C2)OC)C1=O > 535844c4a74c5da2 $$$$ 164999 ROtclserve11150011342D 0 0.00000 0.000001111144 38 40 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 1.3036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 2.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -4.0442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 4.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 4.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 1.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 164999 > CC1=C(C=C(Cl)C=C1)N2C(=O)C[CH](SC3=C(N)C=CC=C3)C2=O > 3ece2cd1dca6da8d $$$$ 165000 ROtclserve11150011342D 0 0.00000 0.000001111162 37 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 3.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 3.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 4.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 3.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 4.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 5.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 5.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 3.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 15 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 165000 > CCOC1=CC=C(C=C1)C=C2N=C(OC2=O)C3=CC=CC=C3 > b5050dceaec2ab3b $$$$ 165001 ROtclserve11150011342D 0 0.00000 0.00000121492 999-99-9 52 54 0 0 0 0 0 0 0 0 1 V2000 5.4123 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 -0.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -1.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5824 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 0.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1757 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 2.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9613 0.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 -0.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 2.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1990 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 3.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -2.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -2.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3311 -0.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -0.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 0.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 0.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 2.7489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 15 23 1 0 0 0 0 18 25 1 0 0 0 0 21 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 165001 > 999-99-9 > COC1=C(C=CC=C1)P(CO)(C2=C(OC)C=CC=C2)C3=C(OC)C=CC=C3 > e35e374b4f6d4356 $$$$ 165002 ROtclserve11150011342D 0 0.00000 0.00000121493 999-99-9 75 80 0 0 0 0 0 0 0 0 1 V2000 4.8008 -0.6994 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 -0.2454 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 0.4106 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 0.7109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -1.0545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 0.3282 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 1.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 1.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 -2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1195 -0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3898 1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9898 -0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -3.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 1.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0854 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5345 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3443 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 3.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0806 -2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -1.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 0.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -1.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -1.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 -0.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 1.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -2.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -3.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -3.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -3.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 2.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -0.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9098 1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 -1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2713 0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -4.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 2.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5239 -0.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 3.2902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9946 3.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 -2.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1537 -1.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9431 1.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 4.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4183 -2.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 18 31 1 0 0 0 0 20 32 2 0 0 0 0 22 33 2 0 0 0 0 24 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 30 39 1 0 0 0 0 31 40 2 0 0 0 0 35 41 2 0 0 0 0 37 42 2 0 0 0 0 39 43 2 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 1 44 1 0 0 0 0 6 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > 165002 > 999-99-9 > Cl[Rh](Cl)(N=O)(P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 > cf9492282af22cf8 $$$$ 165003 ROtclserve11150011342D 0 0.00000 0.000001111170 41 43 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 1.3036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 2.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 4.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 4.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 1.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -2.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 165003 > CC1=CC=CC(=C1N2C(=O)C[CH](SC3=C(N)C=CC=C3)C2=O)C > 06ed25bb4e13721b $$$$ 165004 ROtclserve11150011342D 0 0.00000 0.000001111182 44 45 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 165004 > 52187-32-3 > COC1=C(OC)C=C(CCNC(=S)NC(=O)C2=CC=CC=C2)C=C1 > d2795af69c28cb4e $$$$ 165005 ROtclserve11150011342D 0 0.00000 0.000001111189 63 65 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 4.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 4.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 2.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 4.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 3.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 4.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 17 2 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 M END > 165005 > C[CH]1C[CH](CC(C)(C)C1)N2CSC(=S)N(C2)[CH]3C[CH](C)CC(C)(C)C3 > 6ad49cb91d38a400 $$$$ 165006 ROtclserve11150011342D 0 0.00000 0.000001111209 77 80 0 0 0 0 0 0 0 0 1 V2000 9.7942 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -3.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 26 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 24 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 12 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 25 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 M END > 165006 > COC1=C(NC(=S)N2CCC(CCCC3CCN(CC3)C(=S)NC4=C(OC)C=CC=C4)CC2)C=CC=C1 > 932a8e45c1b6dff8 $$$$ 165007 ROtclserve11150011342D 0 0.00000 0.00000121498 999-99-9 108116 0 0 0 0 0 0 0 0 2 V2000 5.8890 0.3796 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 4.9109 0.1717 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 0.5875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -0.4085 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 1.3068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5824 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6265 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -1.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 2.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3704 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3040 2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4241 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 -1.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5360 2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9188 -0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 1.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -2.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2312 2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3543 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0925 -1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -0.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 -0.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -1.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -1.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 1.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 1.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -0.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 0.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6383 1.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0692 -1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 1.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 2.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 -2.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 0.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 1.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -1.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 -1.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -2.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 3.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 2.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 2.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -0.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9452 1.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2177 3.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9813 0.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 -2.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 3.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3938 -0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 1.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 -3.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -3.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 3.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 1.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7198 2.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8683 -1.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1053 3.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 -1.6464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 0.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -4.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 9 23 1 0 0 0 0 10 24 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 12 29 1 0 0 0 0 13 30 2 0 0 0 0 13 31 1 0 0 0 0 14 32 2 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 2 0 0 0 0 18 36 1 0 0 0 0 19 37 2 0 0 0 0 20 38 1 0 0 0 0 21 39 2 0 0 0 0 22 40 1 0 0 0 0 23 41 2 0 0 0 0 24 42 1 0 0 0 0 25 43 2 0 0 0 0 26 44 1 0 0 0 0 27 45 2 0 0 0 0 28 46 1 0 0 0 0 29 47 2 0 0 0 0 30 48 1 0 0 0 0 31 49 2 0 0 0 0 32 50 1 0 0 0 0 33 51 2 0 0 0 0 34 52 2 0 0 0 0 36 53 2 0 0 0 0 38 54 2 0 0 0 0 40 55 2 0 0 0 0 42 56 2 0 0 0 0 44 57 2 0 0 0 0 46 58 2 0 0 0 0 48 59 2 0 0 0 0 50 60 2 0 0 0 0 35 52 1 0 0 0 0 37 53 1 0 0 0 0 39 54 1 0 0 0 0 41 55 1 0 0 0 0 43 56 1 0 0 0 0 45 57 1 0 0 0 0 47 58 1 0 0 0 0 49 59 1 0 0 0 0 51 60 1 0 0 0 0 2 61 1 0 0 0 0 3 62 1 0 0 0 0 4 63 1 0 0 0 0 16 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 46 94 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 50 98 1 0 0 0 0 51 99 1 0 0 0 0 52100 1 0 0 0 0 53101 1 0 0 0 0 54102 1 0 0 0 0 55103 1 0 0 0 0 56104 1 0 0 0 0 57105 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 60108 1 0 0 0 0 M RAD 1 1 2 M END > 165007 > 999-99-9 > O=N[Rh](P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)(P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)P(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9 > 16e8b6c5c834dc57 $$$$ 165008 ROtclserve11150011342D 0 0.00000 0.00000121499 999-99-9 74 77 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.8820 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 -0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9124 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 -2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 -3.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5002 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0935 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6942 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6813 -4.1180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -3.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4822 1.5807 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 -0.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8946 -2.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 -1.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -0.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4488 -2.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -3.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -2.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -1.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -3.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 -0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 3.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 3.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 27 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 165008 > 999-99-9 > CC(C)(C)C1=C(O)C(=CC(=C1)CP(C2=CC=C(Cl)C=C2)(C3=CC=C(Cl)C=C3)C4=CC=C(Cl)C=C4)C(C)(C)C > 78e5980eacde1bc0 $$$$ 165009 ROtclserve11150011342D 0 0.00000 0.000001111211 14 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 165009 > 1005-33-0 > ClP(Cl)C1=CC=C(Cl)C=C1 > 48d7349748703ec3 $$$$ 165010 ROtclserve11150011342D 0 0.00000 0.000001111212 28 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 165010 > CCCCC[CH](N)CC(O)=O > 44c98496d5f6362f $$$$ 165011 ROtclserve11150011342D 0 0.00000 0.00000121502 999-99-9 142153 0 0 0 0 0 0 0 0 1 V2000 5.6608 0.0953 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 0.9863 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -0.8924 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 0.1476 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -0.0612 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 0.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4981 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4366 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -2.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3891 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 1.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 -3.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -3.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -2.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2844 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4674 2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0337 3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1755 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9909 2.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 0.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -0.9249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -0.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -0.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -0.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -0.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 1.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 1.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0418 -1.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 -2.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -0.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 -2.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 0.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8934 -1.6771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4216 0.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 0.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7013 1.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4672 -0.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 0.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -1.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 0.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -0.7711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 1.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -1.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -1.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 4.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 3.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 4.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 3.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -3.8525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 -3.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 -3.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 -2.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 -0.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 -2.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7802 -0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 3.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0840 2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9603 3.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7261 0.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -1.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 1.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 3.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -0.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 2.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -2.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -4.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -3.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6954 -1.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 3.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4727 2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -2.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 2.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 1.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 10 26 1 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 29 2 0 0 0 0 12 30 1 0 0 0 0 13 31 2 0 0 0 0 13 32 1 0 0 0 0 14 33 2 0 0 0 0 14 34 1 0 0 0 0 15 35 2 0 0 0 0 15 36 1 0 0 0 0 16 37 2 0 0 0 0 16 38 1 0 0 0 0 17 39 2 0 0 0 0 17 40 1 0 0 0 0 18 41 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 2 0 0 0 0 21 45 1 0 0 0 0 22 46 2 0 0 0 0 23 47 1 0 0 0 0 24 48 2 0 0 0 0 25 49 1 0 0 0 0 26 50 2 0 0 0 0 27 51 1 0 0 0 0 28 52 2 0 0 0 0 29 53 1 0 0 0 0 30 54 2 0 0 0 0 31 55 1 0 0 0 0 32 56 2 0 0 0 0 33 57 1 0 0 0 0 34 58 2 0 0 0 0 35 59 1 0 0 0 0 36 60 2 0 0 0 0 37 61 1 0 0 0 0 38 62 2 0 0 0 0 39 63 1 0 0 0 0 40 64 2 0 0 0 0 41 65 1 0 0 0 0 42 66 2 0 0 0 0 43 67 2 0 0 0 0 45 68 2 0 0 0 0 47 69 2 0 0 0 0 49 70 2 0 0 0 0 51 71 2 0 0 0 0 53 72 2 0 0 0 0 55 73 2 0 0 0 0 57 74 2 0 0 0 0 59 75 2 0 0 0 0 61 76 2 0 0 0 0 63 77 2 0 0 0 0 65 78 2 0 0 0 0 44 67 1 0 0 0 0 46 68 1 0 0 0 0 48 69 1 0 0 0 0 50 70 1 0 0 0 0 52 71 1 0 0 0 0 54 72 1 0 0 0 0 56 73 1 0 0 0 0 58 74 1 0 0 0 0 60 75 1 0 0 0 0 62 76 1 0 0 0 0 64 77 1 0 0 0 0 66 78 1 0 0 0 0 2 79 1 0 0 0 0 3 80 1 0 0 0 0 4 81 1 0 0 0 0 5 82 1 0 0 0 0 19 83 1 0 0 0 0 20 84 1 0 0 0 0 21 85 1 0 0 0 0 22 86 1 0 0 0 0 23 87 1 0 0 0 0 24 88 1 0 0 0 0 25 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 28 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 0 0 0 0 33 97 1 0 0 0 0 34 98 1 0 0 0 0 35 99 1 0 0 0 0 36100 1 0 0 0 0 37101 1 0 0 0 0 38102 1 0 0 0 0 39103 1 0 0 0 0 40104 1 0 0 0 0 41105 1 0 0 0 0 42106 1 0 0 0 0 43107 1 0 0 0 0 44108 1 0 0 0 0 45109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 48112 1 0 0 0 0 49113 1 0 0 0 0 50114 1 0 0 0 0 51115 1 0 0 0 0 52116 1 0 0 0 0 53117 1 0 0 0 0 54118 1 0 0 0 0 55119 1 0 0 0 0 56120 1 0 0 0 0 57121 1 0 0 0 0 58122 1 0 0 0 0 59123 1 0 0 0 0 60124 1 0 0 0 0 61125 1 0 0 0 0 62126 1 0 0 0 0 63127 1 0 0 0 0 64128 1 0 0 0 0 65129 1 0 0 0 0 66130 1 0 0 0 0 67131 1 0 0 0 0 68132 1 0 0 0 0 69133 1 0 0 0 0 70134 1 0 0 0 0 71135 1 0 0 0 0 72136 1 0 0 0 0 73137 1 0 0 0 0 74138 1 0 0 0 0 75139 1 0 0 0 0 76140 1 0 0 0 0 77141 1 0 0 0 0 78142 1 0 0 0 0 M END > 165011 > 999-99-9 > C1=CC=C(C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)[RhH](P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)(P(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)P(C%10=CC=CC=C%10)(C%11=CC=CC=C%11)C%12=CC=CC=C%12 > 4584064811ad29c2 $$$$ 165012 ROtclserve11150011342D 0 0.00000 0.000001111215 47 49 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 1.3036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8614 2.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 0.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 3.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 2.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 4.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 1.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 1.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 11 24 1 0 0 0 0 24 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 165012 > CCC1=C(N2C(=O)C[CH](SC3=C(N)C=CC=C3)C2=O)C(=CC=C1)CC > 9fcc88a6156c274c $$$$ 165013 ROtclserve11150011342D 0 0.00000 0.000001111229 97100 0 0 0 0 0 0 0 0 1 V2000 7.8134 -2.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 -1.9066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5889 -1.6477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.6818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0372 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0893 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 3.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 4.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 4.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 -0.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 1.1325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2620 -1.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2279 -1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4867 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4526 -2.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9021 -5.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9362 -4.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6774 -3.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7115 -3.6489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3845 -3.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0044 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1598 -1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7796 -3.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 2.1325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 5.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 4.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 4.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 4.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -1.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -1.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2962 -0.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2145 -3.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9738 -3.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -1.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -0.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 -0.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 0.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 0.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -0.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -1.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 0.9408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 2.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 3.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 4.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 4.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 0.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -0.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7004 -0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0142 -3.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -5.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5010 -5.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0626 -4.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3186 -4.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8822 -5.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5660 -3.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5660 -4.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4428 -4.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5982 -2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5982 -1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7213 -1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4611 1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 0.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 0.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 5.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 5.7525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7492 5.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 4.7525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 5.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 5.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 4.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -1.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 27 34 1 0 0 0 0 26 35 2 0 0 0 0 20 36 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 42 2 0 0 0 0 42 43 1 0 0 0 0 16 43 2 0 0 0 0 18 44 1 0 0 0 0 8 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 6 47 1 0 0 0 0 46 48 2 0 0 0 0 3 49 1 0 0 0 0 2 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 45 97 1 0 0 0 0 M END > 165013 > 38997-09-0 > CCC(=O)N(C)[CH](C)C(=O)O[CH]1CC(=O)N(C)C2=CC(=CC(=C2Cl)OC)CC(=CC=C[CH](OC)[C]3(O)C[CH](OC(=O)N3)[CH](C)[CH]4O[C]14C)C > 26543ef622749778 $$$$ 165014 ROtclserve11150011342D 0 0.00000 0.000001111235 100103 0 0 0 0 0 0 0 0 1 V2000 7.8134 -2.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 -1.6824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5889 -1.4236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.4577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0372 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0893 -0.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 3.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 4.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 1.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2620 -0.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2279 -1.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4867 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4526 -2.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9021 -4.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9362 -4.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6774 -3.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7115 -3.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2291 -5.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3845 -2.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0044 -4.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1598 -1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7796 -2.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 0.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 2.3566 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 5.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 4.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 3.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 5.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -0.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -0.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2962 -0.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2145 -2.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9738 -3.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -2.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -1.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -0.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -1.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 2.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 3.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 4.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 4.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -0.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 2.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7004 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0142 -2.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -5.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5010 -5.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0626 -4.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3746 -4.2111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7907 -4.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7907 -5.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6675 -5.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5660 -3.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5660 -4.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4428 -4.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5982 -2.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5982 -1.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7213 -1.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4611 1.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 0.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 0.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 5.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 5.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7492 5.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 4.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 5.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 5.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 4.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -1.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 27 35 1 0 0 0 0 26 36 2 0 0 0 0 20 37 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 43 2 0 0 0 0 43 44 1 0 0 0 0 16 44 2 0 0 0 0 18 45 1 0 0 0 0 8 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 6 48 1 0 0 0 0 47 49 2 0 0 0 0 3 50 1 0 0 0 0 2 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 15 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 44 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 M END > 165014 > 38997-10-3 > CO[CH]1C=CC=C(C)CC2=CC(=C(Cl)C(=C2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)C(C)C)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4)OC > 83fc37620e6b32f1 $$$$ 165016 ROtclserve11150011342D 0 0.00000 0.000001111241 43 46 0 0 0 0 0 0 0 0 1 V2000 4.5986 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0986 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -1.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -2.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -2.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 0.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 1.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 2.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 2.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 2.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 1.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -2.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -1.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 -0.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 -0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 165016 > 23479-84-7 > C1CC[CH]2[CH](C1)C2(N3CCCC3)N4CCCC4 > 627cb4acaa34200c $$$$ 165017 ROtclserve11150011342D 0 0.00000 0.000001111252 36 38 0 0 0 0 0 0 0 0 1 V2000 6.0986 1.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 0.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0986 -0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 -1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 -2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 -1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 1.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 -0.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -2.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 -2.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -2.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -1.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -1.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 165017 > 57031-49-9 > NC[C]1([CH]2CCCC[CH]12)N3CCCC3 > 4ce22409ba64dbca $$$$ 165018 ROtclserve11150011342D 0 0.00000 0.000001111273 24 23 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 165018 > CC(C)C(C)(C)C(=O)N=[N+]=[N-] > cb9f083d5e4fc9f0 $$$$ 165122 ROtclserve11150011342D 0 0.00000 0.000001111277 36 36 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 165122 > CCOC(=O)NC1=CC(=CC(=C1)NC(=O)OCC)N > 0392bf52a79395ea $$$$ 165123 ROtclserve11150011342D 0 0.00000 0.000001111290 128131 0 0 0 0 0 0 0 0 1 V2000 10.7291 -1.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7176 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6115 0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4776 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3436 0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3436 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2096 1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4776 1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6115 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7176 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7291 2.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8115 1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8115 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9474 -0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2154 -0.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 0.3544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -0.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 3.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 4.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9136 0.9627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 -1.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3903 -2.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 -1.9130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7633 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 -1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5255 -2.2780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4234 -1.8380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2535 -2.3956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1515 -1.9555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9816 -2.5131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8795 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7096 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6076 -2.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6755 -1.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6868 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0189 -1.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6701 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0806 -0.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7438 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9137 -3.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2194 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1856 -3.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 -3.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -3.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -3.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4776 2.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2696 -1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5196 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7465 2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8996 2.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1958 3.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 -0.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7441 0.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 0.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -0.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 -0.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 0.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 1.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 1.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 1.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 3.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 3.4397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 2.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 4.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 4.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 5.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 5.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 4.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -0.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 -0.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5559 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 1.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 0.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 -0.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -0.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -1.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -1.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 -2.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -2.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3818 -0.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 -0.6806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 -1.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -2.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 -1.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 -2.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7082 -1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4248 -2.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9216 -1.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6676 -3.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6058 -1.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2867 -1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7344 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3981 -4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2585 -4.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0895 -3.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8379 -0.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2614 -0.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6008 -0.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 -4.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1777 -5.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8384 -4.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1099 -0.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5334 -0.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8727 -0.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 -3.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0145 3.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 35 34 1 0 0 0 0 33 35 1 0 0 0 0 37 36 1 0 0 0 0 35 37 1 0 0 0 0 39 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 4 49 1 0 0 0 0 49 50 2 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 5 52 1 0 0 0 0 53 54 1 0 0 0 0 44 54 1 0 0 0 0 43 55 1 0 0 0 0 42 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 41 60 1 0 0 0 0 40 61 1 0 0 0 0 8 62 1 0 0 0 0 1 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 11 67 1 0 0 0 0 14 68 1 0 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 0 0 0 0 24 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 25 87 1 0 0 0 0 26 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 31 92 1 0 0 0 0 32 93 1 0 0 0 0 33 94 1 0 0 0 0 34 95 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 0 0 0 0 36 99 1 0 0 0 0 37100 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 38103 1 0 0 0 0 39104 1 0 0 0 0 40105 1 0 0 0 0 41106 1 0 0 0 0 42107 1 0 0 0 0 43108 1 0 0 0 0 44109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 51114 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 58121 1 0 0 0 0 58122 1 0 0 0 0 58123 1 0 0 0 0 60124 1 0 0 0 0 60125 1 0 0 0 0 60126 1 0 0 0 0 61127 1 0 0 0 0 62128 1 0 0 0 0 M END > 165123 > 38850-20-3 > CCCCCCCCCON=CC1=C2NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]3(C)OC4=C(C3=O)C(=C1O)C(=C2O)C(=C4C)O)C > d2fc468874c0b853 $$$$ 165124 ROtclserve11150011342D 0 0.00000 0.000001111295 131134 0 0 0 0 0 0 0 0 1 V2000 10.7330 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7214 -0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6154 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4814 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3474 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3474 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2135 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4814 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6154 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7214 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7330 2.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8154 0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8154 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9513 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 -0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 -0.1456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 -0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 2.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 3.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 4.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 0.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9411 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0090 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -1.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3942 -3.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -2.4130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7671 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 -2.2204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5293 -2.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4273 -2.3379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2574 -2.8956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1553 -2.4555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9854 -3.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8834 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7135 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6115 -2.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6793 -1.6929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6906 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0228 -2.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6739 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 -0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7477 -4.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 -4.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2232 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 -3.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2237 -5.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4614 -3.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4952 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4614 -3.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4814 2.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2735 -1.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5235 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7504 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9035 1.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1997 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9537 -1.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 0.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 0.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 -1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 1.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 1.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 2.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 2.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 2.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 2.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 3.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 4.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 4.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 3.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 5.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 -0.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 -0.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 -1.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 -0.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0595 1.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 0.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 -1.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -0.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 -1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 -2.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -3.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 -2.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -0.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -1.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 -1.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -3.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9840 -2.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -3.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7121 -2.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4287 -3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9255 -1.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6714 -3.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6097 -2.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2906 -1.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7382 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4019 -5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2623 -4.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0934 -4.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -1.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2653 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6046 -1.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 -5.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 -5.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8422 -5.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1137 -1.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5372 -0.7217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8766 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -4.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0183 2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 36 35 1 0 0 0 0 34 36 1 0 0 0 0 38 37 1 0 0 0 0 36 38 1 0 0 0 0 40 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 4 50 1 0 0 0 0 50 51 2 0 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 5 53 1 0 0 0 0 54 55 1 0 0 0 0 45 55 1 0 0 0 0 44 56 1 0 0 0 0 43 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 42 61 1 0 0 0 0 41 62 1 0 0 0 0 8 63 1 0 0 0 0 1 64 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 7 67 1 0 0 0 0 11 68 1 0 0 0 0 14 69 1 0 0 0 0 15 70 1 0 0 0 0 15 71 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 20 76 1 0 0 0 0 20 77 1 0 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 0 0 0 0 24 85 1 0 0 0 0 25 86 1 0 0 0 0 25 87 1 0 0 0 0 26 88 1 0 0 0 0 26 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 30 94 1 0 0 0 0 32 95 1 0 0 0 0 33 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 36101 1 0 0 0 0 37102 1 0 0 0 0 38103 1 0 0 0 0 39104 1 0 0 0 0 39105 1 0 0 0 0 39106 1 0 0 0 0 40107 1 0 0 0 0 41108 1 0 0 0 0 42109 1 0 0 0 0 43110 1 0 0 0 0 44111 1 0 0 0 0 45112 1 0 0 0 0 46113 1 0 0 0 0 47114 1 0 0 0 0 52115 1 0 0 0 0 52116 1 0 0 0 0 52117 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 54120 1 0 0 0 0 56121 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 59124 1 0 0 0 0 59125 1 0 0 0 0 59126 1 0 0 0 0 61127 1 0 0 0 0 61128 1 0 0 0 0 61129 1 0 0 0 0 62130 1 0 0 0 0 63131 1 0 0 0 0 M END > 165124 > 41776-56-1 > CCCCCCCCCCON=CC1=C2NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]3(C)OC4=C(C3=O)C(=C1O)C(=C2O)C(=C4C)O)C > b6ae1695bc6b11ed $$$$ 165125 ROtclserve11150011342D 0 0.00000 0.000001111300 134137 0 0 0 0 0 0 0 0 1 V2000 11.6009 -1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5894 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4833 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3494 -0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2154 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2154 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0814 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3494 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4833 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5894 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6009 2.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6833 0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6833 -0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8192 -0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 -0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9513 -0.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 0.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 2.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 3.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 5.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7854 0.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7749 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5823 1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 -0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -1.9079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2621 -3.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 -2.6614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6351 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -2.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3973 -3.0263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2952 -2.5863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1253 -3.1439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0233 -2.7038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8534 -3.2615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7513 -2.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5814 -3.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4794 -2.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5473 -1.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5586 -1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8907 -2.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5419 -2.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9524 -1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6156 -4.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7855 -4.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0912 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0574 -4.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1595 -4.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0916 -5.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3294 -4.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3631 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3294 -4.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3494 2.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1414 -2.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3914 0.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6183 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7714 1.6705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0676 2.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8216 -1.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 0.0759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 0.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -1.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7555 -1.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 -0.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 0.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 1.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 1.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 0.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 2.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 2.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 3.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 4.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 4.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 3.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 4.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 5.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 6.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 5.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9048 -0.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1905 -0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 -1.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4277 -1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 1.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 -0.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2685 -1.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -0.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -1.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -2.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -2.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 -3.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2536 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 -0.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1239 -2.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9119 -3.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 -2.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5686 -3.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5800 -2.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2966 -3.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7934 -2.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5394 -3.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4776 -2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1586 -2.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6062 -1.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2699 -5.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1303 -5.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9613 -4.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7097 -1.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -1.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4726 -1.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -5.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 -6.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7102 -5.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9817 -1.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4052 -0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7445 -1.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7727 -4.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8863 2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 12 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 37 36 1 0 0 0 0 35 37 1 0 0 0 0 39 38 1 0 0 0 0 37 39 1 0 0 0 0 41 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 4 51 1 0 0 0 0 51 52 2 0 0 0 0 50 53 1 0 0 0 0 50 54 1 0 0 0 0 5 54 1 0 0 0 0 55 56 1 0 0 0 0 46 56 1 0 0 0 0 45 57 1 0 0 0 0 44 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 43 62 1 0 0 0 0 42 63 1 0 0 0 0 8 64 1 0 0 0 0 1 65 1 0 0 0 0 7 66 1 0 0 0 0 7 67 1 0 0 0 0 7 68 1 0 0 0 0 11 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 23 83 1 0 0 0 0 23 84 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 25 87 1 0 0 0 0 25 88 1 0 0 0 0 26 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 27 93 1 0 0 0 0 28 94 1 0 0 0 0 31 95 1 0 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 33 98 1 0 0 0 0 34 99 1 0 0 0 0 35100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 38105 1 0 0 0 0 39106 1 0 0 0 0 40107 1 0 0 0 0 40108 1 0 0 0 0 40109 1 0 0 0 0 41110 1 0 0 0 0 42111 1 0 0 0 0 43112 1 0 0 0 0 44113 1 0 0 0 0 45114 1 0 0 0 0 46115 1 0 0 0 0 47116 1 0 0 0 0 48117 1 0 0 0 0 53118 1 0 0 0 0 53119 1 0 0 0 0 53120 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 55123 1 0 0 0 0 57124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 60127 1 0 0 0 0 60128 1 0 0 0 0 60129 1 0 0 0 0 62130 1 0 0 0 0 62131 1 0 0 0 0 62132 1 0 0 0 0 63133 1 0 0 0 0 64134 1 0 0 0 0 M END > 165125 > 41776-59-4 > CCCCCCCCCCCON=CC1=C2NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]3(C)OC4=C(C3=O)C(=C1O)C(=C2O)C(=C4C)O)C > c0876104a96f33af $$$$ 165136 ROtclserve11150011342D 0 0.00000 0.000001111310 119122 0 0 0 0 0 0 0 0 1 V2000 8.9894 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4699 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1634 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6506 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0235 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7857 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6837 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5138 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4117 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2418 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1398 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9699 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8679 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9357 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9470 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2792 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3408 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0040 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5299 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7799 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0068 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1599 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 0.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 1.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 1.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8971 -0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 -2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9278 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8661 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9946 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5187 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2747 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 32 31 1 0 0 0 0 30 32 1 0 0 0 0 34 33 1 0 0 0 0 32 34 1 0 0 0 0 36 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 4 46 1 0 0 0 0 46 47 2 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 5 49 1 0 0 0 0 50 51 1 0 0 0 0 41 51 1 0 0 0 0 40 52 1 0 0 0 0 39 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 38 57 1 0 0 0 0 37 58 1 0 0 0 0 8 59 1 0 0 0 0 1 60 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 7 63 1 0 0 0 0 11 64 1 0 0 0 0 14 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 23 79 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 0 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 41100 1 0 0 0 0 42101 1 0 0 0 0 43102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 50106 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 52109 1 0 0 0 0 52110 1 0 0 0 0 52111 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 55114 1 0 0 0 0 57115 1 0 0 0 0 57116 1 0 0 0 0 57117 1 0 0 0 0 58118 1 0 0 0 0 59119 1 0 0 0 0 M END > 165136 > 38850-18-9 > CCCCCCON=CC1=C2NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]3(C)OC4=C(C3=O)C(=C1O)C(=C2O)C(=C4C)O)C > c3d828a09a72d82f $$$$ 165139 ROtclserve11150011342D 0 0.00000 0.000001111314 119123 0 0 0 0 0 0 0 0 2 V2000 9.8496 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8381 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5980 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5980 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8381 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8496 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 2.5533 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3243 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 2.0567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8641 2.5400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 3.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0367 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7359 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5108 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8837 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6460 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5439 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3740 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2720 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1021 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0000 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8301 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7281 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7960 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8072 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1394 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7906 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2011 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8643 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0342 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3399 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5980 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3901 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6401 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8670 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0201 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3163 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0703 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -0.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 -1.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 -0.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 0.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -0.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 -1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 -1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 -0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -2.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7880 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7263 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4072 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8549 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5186 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3789 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9584 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3819 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7213 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7217 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9589 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2304 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6539 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1350 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 18 29 1 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 37 39 1 0 0 0 0 41 40 1 0 0 0 0 39 41 1 0 0 0 0 43 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 4 53 1 0 0 0 0 53 54 2 0 0 0 0 52 55 1 0 0 0 0 52 56 1 0 0 0 0 5 56 1 0 0 0 0 57 58 1 0 0 0 0 48 58 1 0 0 0 0 47 59 1 0 0 0 0 46 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 45 64 1 0 0 0 0 44 65 1 0 0 0 0 8 66 1 0 0 0 0 1 67 1 0 0 0 0 7 68 1 0 0 0 0 7 69 1 0 0 0 0 7 70 1 0 0 0 0 11 71 1 0 0 0 0 15 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 25 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 45 97 1 0 0 0 0 46 98 1 0 0 0 0 47 99 1 0 0 0 0 48100 1 0 0 0 0 49101 1 0 0 0 0 50102 1 0 0 0 0 55103 1 0 0 0 0 55104 1 0 0 0 0 55105 1 0 0 0 0 57106 1 0 0 0 0 57107 1 0 0 0 0 57108 1 0 0 0 0 59109 1 0 0 0 0 59110 1 0 0 0 0 59111 1 0 0 0 0 62112 1 0 0 0 0 62113 1 0 0 0 0 62114 1 0 0 0 0 64115 1 0 0 0 0 64116 1 0 0 0 0 64117 1 0 0 0 0 65118 1 0 0 0 0 66119 1 0 0 0 0 M CHG 4 20 1 22 -1 23 1 27 -1 M END > 165139 > 57369-80-9 > CO[CH]1C=CO[C]2(C)OC3=C(C2=O)C4=C(O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)C(=C4C(=C3C)O)O)C=NN(C)C5=C(C=C(C=C5)[N+]([O-])=O)[N+]([O-])=O > 061be45015ac0db7 $$$$ 165146 ROtclserve11150011342D 0 0.00000 0.000001111315 117120 0 0 0 0 0 0 0 0 1 V2000 8.9894 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4699 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1634 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6506 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0235 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7857 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6837 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5138 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4117 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2418 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1398 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9699 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8679 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9357 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9470 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2792 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3408 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0040 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5299 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7799 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0068 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1599 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 0.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 1.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 2.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 3.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8971 -0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 -2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9278 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8661 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9946 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5187 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2747 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 32 31 1 0 0 0 0 30 32 1 0 0 0 0 34 33 1 0 0 0 0 32 34 1 0 0 0 0 36 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 4 46 1 0 0 0 0 46 47 2 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 5 49 1 0 0 0 0 50 51 1 0 0 0 0 41 51 1 0 0 0 0 40 52 1 0 0 0 0 39 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 38 57 1 0 0 0 0 37 58 1 0 0 0 0 8 59 1 0 0 0 0 1 60 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 7 63 1 0 0 0 0 11 64 1 0 0 0 0 15 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 52107 1 0 0 0 0 52108 1 0 0 0 0 52109 1 0 0 0 0 55110 1 0 0 0 0 55111 1 0 0 0 0 55112 1 0 0 0 0 57113 1 0 0 0 0 57114 1 0 0 0 0 57115 1 0 0 0 0 58116 1 0 0 0 0 59117 1 0 0 0 0 M END > 165146 > 41970-77-8 > CO[CH]1C=CO[C]2(C)OC3=C(C2=O)C4=C(O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)C(=C4C(=C3C)O)O)C=NOCCCCC=C > d636b177f7799f6c $$$$ 165151 ROtclserve11150011342D 0 0.00000 0.000001111316 127130 0 0 0 0 0 0 0 0 1 V2000 10.7214 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4698 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4698 2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7214 3.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 0.6028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 0.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9058 1.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8954 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9296 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1674 1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -0.9112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3826 -2.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -1.6647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7555 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -1.4721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5178 -2.0297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 28 34 2 0 0 0 0 34 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 27 63 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 61 65 1 0 0 0 0 57 66 1 0 0 0 0 56 67 1 0 0 0 0 55 68 1 0 0 0 0 54 69 1 0 0 0 0 53 70 1 0 0 0 0 39 71 1 0 0 0 0 31 71 1 0 0 0 0 26 72 1 0 0 0 0 19 73 2 0 0 0 0 17 74 2 0 0 0 0 12 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 78 79 1 0 0 0 0 76 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 83 84 1 0 0 0 0 82 84 1 0 0 0 0 85 86 1 0 0 0 0 84 86 1 0 0 0 0 87 88 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 4 98 1 0 0 0 0 98 99 2 0 0 0 0 97100 1 0 0 0 0 97101 1 0 0 0 0 5101 1 0 0 0 0 102103 1 0 0 0 0 93103 1 0 0 0 0 92104 1 0 0 0 0 91105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106108 2 0 0 0 0 90109 1 0 0 0 0 89110 1 0 0 0 0 8111 1 0 0 0 0 1112 1 0 0 0 0 7113 1 0 0 0 0 7114 1 0 0 0 0 7115 1 0 0 0 0 11116 1 0 0 0 0 14117 1 0 0 0 0 16118 1 0 0 0 0 18119 1 0 0 0 0 18120 1 0 0 0 0 20121 1 0 0 0 0 21122 1 0 0 0 0 23123 1 0 0 0 0 29124 1 0 0 0 0 29125 1 0 0 0 0 29126 1 0 0 0 0 35127 1 0 0 0 0 38128 1 0 0 0 0 38129 1 0 0 0 0 38130 1 0 0 0 0 41131 1 0 0 0 0 42132 1 0 0 0 0 43133 1 0 0 0 0 45134 1 0 0 0 0 45135 1 0 0 0 0 45136 1 0 0 0 0 46137 1 0 0 0 0 46138 1 0 0 0 0 46139 1 0 0 0 0 47140 1 0 0 0 0 48141 1 0 0 0 0 51142 1 0 0 0 0 51143 1 0 0 0 0 51144 1 0 0 0 0 53145 1 0 0 0 0 54146 1 0 0 0 0 55147 1 0 0 0 0 56148 1 0 0 0 0 57149 1 0 0 0 0 58150 1 0 0 0 0 59151 1 0 0 0 0 60152 1 0 0 0 0 63153 1 0 0 0 0 65154 1 0 0 0 0 65155 1 0 0 0 0 65156 1 0 0 0 0 66157 1 0 0 0 0 66158 1 0 0 0 0 66159 1 0 0 0 0 67160 1 0 0 0 0 68161 1 0 0 0 0 68162 1 0 0 0 0 68163 1 0 0 0 0 69164 1 0 0 0 0 70165 1 0 0 0 0 70166 1 0 0 0 0 70167 1 0 0 0 0 72168 1 0 0 0 0 75169 1 0 0 0 0 78170 1 0 0 0 0 78171 1 0 0 0 0 78172 1 0 0 0 0 80173 1 0 0 0 0 81174 1 0 0 0 0 82175 1 0 0 0 0 83176 1 0 0 0 0 83177 1 0 0 0 0 83178 1 0 0 0 0 84179 1 0 0 0 0 85180 1 0 0 0 0 86181 1 0 0 0 0 87182 1 0 0 0 0 87183 1 0 0 0 0 87184 1 0 0 0 0 88185 1 0 0 0 0 89186 1 0 0 0 0 90187 1 0 0 0 0 91188 1 0 0 0 0 92189 1 0 0 0 0 93190 1 0 0 0 0 94191 1 0 0 0 0 95192 1 0 0 0 0 100193 1 0 0 0 0 100194 1 0 0 0 0 100195 1 0 0 0 0 102196 1 0 0 0 0 102197 1 0 0 0 0 102198 1 0 0 0 0 104199 1 0 0 0 0 104200 1 0 0 0 0 104201 1 0 0 0 0 107202 1 0 0 0 0 107203 1 0 0 0 0 107204 1 0 0 0 0 109205 1 0 0 0 0 109206 1 0 0 0 0 109207 1 0 0 0 0 110208 1 0 0 0 0 111209 1 0 0 0 0 M END > 165152 > 51707-29-0 > COC1C=COC2(C)OC3=C(C)C(=C4C(=C(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C)C(=C(O)C4=C3C2=O)C=NNC(=O)CC(=O)NN=CC5=C6NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC7(C)OC8=C(C7=O)C(=C5O)C(=C6O)C(=C8C)O)C)O)O > ab8eadda4ac496bb $$$$ 165158 ROtclserve11150011352D 0 0.00000 0.000001111329 131136 0 0 0 0 0 0 0 0 1 V2000 9.8419 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5903 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4564 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4564 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3224 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5903 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8419 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9243 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9243 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 -1.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 3.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1179 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5031 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8760 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6382 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5362 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3663 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2643 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0944 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9923 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8224 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7204 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7883 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7995 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1317 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7829 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1934 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8566 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0265 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3321 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2984 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4005 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3326 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5903 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6324 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8593 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0124 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -0.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -0.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 2.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 3.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 3.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 0.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 1.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -1.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0930 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8810 -2.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8210 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5376 -2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0344 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7803 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7186 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3995 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8471 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5108 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3712 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2023 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3742 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7136 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2227 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9855 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1273 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 16 33 2 0 0 0 0 12 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 35 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 43 42 1 0 0 0 0 41 43 1 0 0 0 0 45 44 1 0 0 0 0 43 45 1 0 0 0 0 47 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 4 57 1 0 0 0 0 57 58 2 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 5 60 1 0 0 0 0 61 62 1 0 0 0 0 52 62 1 0 0 0 0 51 63 1 0 0 0 0 50 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 49 68 1 0 0 0 0 48 69 1 0 0 0 0 8 70 1 0 0 0 0 1 71 1 0 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 7 74 1 0 0 0 0 11 75 1 0 0 0 0 15 76 1 0 0 0 0 17 77 1 0 0 0 0 18 78 1 0 0 0 0 19 79 1 0 0 0 0 19 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 0 0 0 0 25 84 1 0 0 0 0 26 85 1 0 0 0 0 28 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 31 89 1 0 0 0 0 32 90 1 0 0 0 0 34 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 43101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 48108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 51111 1 0 0 0 0 52112 1 0 0 0 0 53113 1 0 0 0 0 54114 1 0 0 0 0 59115 1 0 0 0 0 59116 1 0 0 0 0 59117 1 0 0 0 0 61118 1 0 0 0 0 61119 1 0 0 0 0 61120 1 0 0 0 0 63121 1 0 0 0 0 63122 1 0 0 0 0 63123 1 0 0 0 0 66124 1 0 0 0 0 66125 1 0 0 0 0 66126 1 0 0 0 0 68127 1 0 0 0 0 68128 1 0 0 0 0 68129 1 0 0 0 0 69130 1 0 0 0 0 70131 1 0 0 0 0 M END > 165158 > 51706-96-8 > CO[CH]1C=CO[C]2(C)OC3=C(C2=O)C4=C(O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)C(=C4C(=C3C)O)O)C=NNC(=O)C(CO)(C5=CC=CC=C5)C6=CC=CC=C6 > 01e8959ae7300284 $$$$ 165166 ROtclserve11150011352D 0 0.00000 0.000001111330 116120 0 0 0 0 0 0 0 0 1 V2000 10.7060 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6945 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4544 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3204 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3204 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1865 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4544 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6945 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7060 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9243 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -0.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8904 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8800 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6873 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3672 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7401 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6722 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5023 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4003 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2304 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1284 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9585 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8564 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6865 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5845 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6524 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6636 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9958 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6470 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0575 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7207 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8906 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1625 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2646 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1967 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4682 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4544 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2465 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4965 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8765 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1727 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9267 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 -0.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 1.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -1.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -0.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0099 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5327 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 -1.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9456 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6737 -1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6851 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4017 -2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8985 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6444 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5827 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2636 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7112 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3749 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2353 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8148 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2383 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5777 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1546 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8153 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0868 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5103 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8496 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 35 34 1 0 0 0 0 33 35 1 0 0 0 0 37 36 1 0 0 0 0 35 37 1 0 0 0 0 39 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 4 49 1 0 0 0 0 49 50 2 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 5 52 1 0 0 0 0 53 54 1 0 0 0 0 44 54 1 0 0 0 0 43 55 1 0 0 0 0 42 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 41 60 1 0 0 0 0 40 61 1 0 0 0 0 8 62 1 0 0 0 0 1 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 11 67 1 0 0 0 0 15 68 1 0 0 0 0 17 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 46 99 1 0 0 0 0 51100 1 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 53103 1 0 0 0 0 53104 1 0 0 0 0 53105 1 0 0 0 0 55106 1 0 0 0 0 55107 1 0 0 0 0 55108 1 0 0 0 0 58109 1 0 0 0 0 58110 1 0 0 0 0 58111 1 0 0 0 0 60112 1 0 0 0 0 60113 1 0 0 0 0 60114 1 0 0 0 0 61115 1 0 0 0 0 62116 1 0 0 0 0 M END > 165166 > 51707-11-0 > CO[CH]1C=CO[C]2(C)OC3=C(C2=O)C4=C(O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)C(=C4C(=C3C)O)O)C=NNC(=O)C5=CC=C(N)C=C5 > 3332d421beff9866 $$$$ 165182 ROtclserve11150011352D 0 0.00000 0.000001111333 111114 0 0 0 0 0 0 0 0 1 V2000 9.8458 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8342 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3262 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8342 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8458 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.5467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 2.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0302 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0198 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5070 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8799 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6421 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5401 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3702 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2681 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0982 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9962 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8263 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7242 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7921 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8034 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1355 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7867 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8604 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0303 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3360 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3364 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3863 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6362 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0162 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 -0.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -0.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 2.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1496 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6725 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1568 -1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 -0.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8134 -1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5415 -2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0383 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7842 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7225 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4034 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8510 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5147 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3751 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2062 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9546 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3781 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7174 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2944 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9894 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0175 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1311 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 16 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 32 31 1 0 0 0 0 30 32 1 0 0 0 0 34 33 1 0 0 0 0 32 34 1 0 0 0 0 36 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 4 46 1 0 0 0 0 46 47 2 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 5 49 1 0 0 0 0 50 51 1 0 0 0 0 41 51 1 0 0 0 0 40 52 1 0 0 0 0 39 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 38 57 1 0 0 0 0 37 58 1 0 0 0 0 8 59 1 0 0 0 0 1 60 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 7 63 1 0 0 0 0 11 64 1 0 0 0 0 15 65 1 0 0 0 0 17 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 50 98 1 0 0 0 0 50 99 1 0 0 0 0 50100 1 0 0 0 0 52101 1 0 0 0 0 52102 1 0 0 0 0 52103 1 0 0 0 0 55104 1 0 0 0 0 55105 1 0 0 0 0 55106 1 0 0 0 0 57107 1 0 0 0 0 57108 1 0 0 0 0 57109 1 0 0 0 0 58110 1 0 0 0 0 59111 1 0 0 0 0 M END > 165182 > 51707-10-9 > CO[CH]1C=CO[C]2(C)OC3=C(C2=O)C4=C(O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)C(=C4C(=C3C)O)O)C=NNC(=N)NN(O)O > 8e65c9be808e1ff7 $$$$ 165186 ROtclserve11150011352D 0 0.00000 0.000001111337 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 165186 > 68280-85-3 > COC1=CC=C(C=C1)C=C(NC(C)=O)C(O)=O > 02ffa16848ed7111 $$$$ 165187 ROtclserve11150011352D 0 0.00000 0.000001111341 40 43 0 0 0 0 0 0 0 0 1 V2000 2.9121 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 -1.9065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7865 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 3.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 -2.4490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1587 -4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -3.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -1.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -1.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 4.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 4.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 0.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -0.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 -0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 -1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -2.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 165187 > 67390-39-0 > COC1=CC2=C(C=C1)C3=C(CC2)[C]4(C)[CH](CC3)C(=O)OC4=O > eb2299c17b1125cb $$$$ 165188 ROtclserve11150011352D 0 0.00000 0.000001111365 45 47 0 0 0 0 0 0 0 0 1 V2000 5.3148 2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4468 2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 1.0508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3784 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8945 -3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8945 -2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0285 -2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0285 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 -2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 0.5083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0067 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2745 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8945 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5145 -3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5654 -0.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 0.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 1.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 1.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 1.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -1.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 -1.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -0.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -1.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -0.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -0.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 1.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 1.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 1.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 165188 > COC1=CC2=C(C=C1)C3=C(CC2)[CH](C(O)=O)[C](C)(CC3)C(C)=O > 784d4e578281df04 $$$$ 165189 ROtclserve11150011352D 0 0.00000 0.000001111390 40 43 0 0 0 0 0 0 0 0 1 V2000 5.5838 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 -2.4490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7782 -1.9065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7865 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 3.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -3.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -3.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -3.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -2.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -1.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 4.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 4.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 0.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -0.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 -1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 -0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 165189 > 67390-38-9 > COC1=CC2=C(C=C1)C3=C(CC2)[CH]4C(=O)OC(=O)[C]4(C)CC3 > 6fa78ec2894845a5 $$$$ 165190 ROtclserve11150011352D 0 0.00000 0.000001111412 43 45 0 0 0 0 0 0 0 0 1 V2000 5.4430 2.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 1.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 0.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9396 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -1.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8878 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8878 -2.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 -1.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1558 -0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1558 -2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1718 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2738 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 0.4566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4967 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -0.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 1.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 2.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 2.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2678 -3.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8878 -4.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 -3.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5587 -0.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1558 -3.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7810 0.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3898 1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6747 1.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8765 1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 -0.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -1.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 1.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 165190 > COC1=CC2=C(C=C1)C3=C(CC2)[C](C)([CH](CC3)C(O)=O)C(O)=O > 8e1c5292ba86b556 $$$$ 165191 ROtclserve11150011352D 0 0.00000 0.000001111437 28 29 0 0 0 0 0 0 0 0 1 V2000 8.0102 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 1.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.2264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2028 2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 0.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 165191 > 15378-06-0 > COC(=O)[CH]1CC(=O)C2=C1C=C(OC)C=C2 > 78207eeaa66f8e05 $$$$ 165192 ROtclserve11150011352D 0 0.00000 0.000001111458 38 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.5923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3723 -0.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9931 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 -3.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 -3.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -3.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 3.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 3.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -0.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -1.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -0.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -2.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 -2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -1.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -4.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -4.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -3.4397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -4.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 3.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 4.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 4.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 2.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 2.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 0.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 165192 > COC1=CC2=C(C=C1)[CH]3CCC4(C[CH]3C2=O)OCCO4 > 16d453d63e198eed $$$$ 165193 ROtclserve11150011352D 0 0.00000 0.000001111471 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 165193 > COC1=CC=C(C=C1)[CH]2CCC(=O)C[CH]2C(O)=O > 08d02d66f5ca5f6d $$$$ 165194 ROtclserve11150011352D 0 0.00000 0.000001111495 52 55 0 0 0 0 0 0 0 0 1 V2000 6.7863 -2.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -0.9693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2998 -0.5354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0772 0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 1.2213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0939 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 2.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 0.4395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1017 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9543 0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 -0.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6846 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 1.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -3.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 -2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -3.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 -1.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -0.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 0.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 0.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 1.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 0.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -0.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 3.7134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 4.4558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 3.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 0.0011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2397 -1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -0.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0922 -0.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 0.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8163 0.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -0.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5018 -1.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -3.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 -4.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 20 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 165194 > COC1=CC2=C(C=C1)[CH]3CC[C]4(C[C]3(C[CH]4C(=O)N(C)C)C2=O)OC(C)=O > 37154b3297af09ba $$$$ 165195 ROtclserve11150011352D 0 0.00000 0.000001111515 35 36 0 0 0 0 0 0 0 0 1 V2000 8.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 0.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9675 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8426 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4441 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -1.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 165195 > 23673-45-2 > COC1=CC=C(C=C1)[CH]2CCC(=O)C[C]2(O)C(O)=O > 5bef37004e1f1dcb $$$$ 165196 ROtclserve11150011352D 0 0.00000 0.000001111540 34 35 0 0 0 0 0 0 0 0 1 V2000 7.8660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -1.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 165196 > COC(=O)[C]1(O)CC(=O)CC[CH]1C2=CC=CC=C2 > 50184aeb4a1ea169 $$$$ 165197 ROtclserve11150011352D 0 0.00000 0.000001111565 27 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.4863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5135 0.1783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5028 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -1.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 2.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -0.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -1.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 -2.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 1.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 3.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 3.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 2.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 165197 > O=C1CC[CH]2[CH](C1)C(=O)C3=C2C=CC=C3 > 1da7cb1ec51357e1 $$$$ 165198 ROtclserve11150011352D 0 0.00000 0.000001111574 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 1.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 2.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 165198 > 31730-24-2 > COC1=CC=C(C=C1)C=C2N=C(C)OC2=O > df33a3cc363ae805 $$$$ 165199 ROtclserve11150011352D 0 0.00000 0.000001111579 37 39 0 0 0 0 0 0 0 0 1 V2000 5.5000 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 2.1081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.4900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 2.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 0.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 165199 > OC(=O)[CH]1CC2(CC[CH]1C3=CC=CC=C3)SCCS2 > 0a51774cf3cbd7a4 $$$$ 165200 ROtclserve11150011352D 0 0.00000 0.000001111602 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 165200 > 23673-46-3 > OC(=O)C1=CC(=O)CC[CH]1C2=CC=CC=C2 > 264a68b6cfa1b116 $$$$ 165201 ROtclserve11150011352D 0 0.00000 0.000001111621 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 165201 > COC1=CC=C(C=C1)C=C(OC)C(O)=O > 4b51570e67f985a0 $$$$ 165202 ROtclserve11150011352D 0 0.00000 0.000001111628 23 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 165202 > 13249-59-7 > CCN(CC)CC(Br)=C > e581621fb71ea6e8 $$$$ 165203 ROtclserve11150011352D 0 0.00000 0.00000121538 53213-26-6 52 55 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1115 -0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 0.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 -1.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 1.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2173 -1.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7180 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 25 27 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 165203 > 53213-26-6 > C(CP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 9561acfbdf1a8a92 $$$$ 165204 ROtclserve11150011352D 0 0.00000 0.000001111653 17 17 0 0 0 0 0 0 0 0 1 V2000 4.3913 1.0694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 1.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 1.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 0.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 165204 > 4469-49-2 > CC1(CCl)OCCO1 > 1b55db744d6c7235 $$$$ 165205 ROtclserve11150011352D 0 0.00000 0.000001111656 51 53 0 0 0 0 0 0 0 0 1 V2000 4.9889 -1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.1943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7487 3.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9386 2.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 1.1130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2297 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6459 4.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4559 4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6615 2.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0258 3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 4.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 4.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2158 2.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.7645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3123 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6377 1.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 1.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 -0.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8195 4.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9581 5.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 5.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 5.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 4.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 3.9395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 1.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 1.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 2 0 0 0 0 18 27 1 0 0 0 0 4 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 165205 > COC(=O)C(C[CH]1CN(CCC2=CNC3=C2C=CC=C3)C(=O)C1)C(=O)OC > cc9f4bf09cf07c8c $$$$ 165206 ROtclserve11150011352D 0 0.00000 0.000001111668 38 41 0 0 0 0 0 0 0 0 1 V2000 4.2222 -4.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 -3.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 -2.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -1.7041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4878 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -0.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8839 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 2.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 3.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 4.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 4.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 3.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 2.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 1.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 -0.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -4.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -4.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -4.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -2.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -1.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -0.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -0.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 3.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 4.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 4.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 3.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 1.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 0.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 -0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 1.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 1.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -1.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -2.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 17 20 1 0 0 0 0 5 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 165206 > 2442-87-7 > COC(=O)[CH]1C[CH]2N(CCC3=C2NC4=CC=CC=C34)C1 > 9360ba3b5919db8f $$$$ 165207 ROtclserve11150011352D 0 0.00000 0.000001111690 43 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 -0.5097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7421 0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7366 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1434 1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1389 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5892 3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4002 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 1.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -1.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -2.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -3.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -3.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 -0.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 -1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5948 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9537 2.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7158 3.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1355 3.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 1.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 -2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1278 -1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 -1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6844 -0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -2.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4609 -2.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 -3.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -3.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 165207 > COC1=CC2=C(CN3CCC4=C(NC5=CC=CC=C45)[CH]3C2)C=C1 > e7cc52c359484238 $$$$ 165208 ROtclserve11150011352D 0 0.00000 0.000001111702 23 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 165208 > 76254-24-5 > COC1=CC(=C(C=C1)C(O)=O)CC#N > ab6cde79493fa9fa $$$$ 165209 ROtclserve11150011352D 0 0.00000 0.000001111714 42 45 0 0 0 0 0 0 0 0 1 V2000 10.1728 2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -0.7766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3364 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.5453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3031 -0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5768 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3087 2.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7777 2.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 3.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5033 1.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -1.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -3.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -3.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 -0.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6990 -0.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1817 0.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 5 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 165209 > 54313-39-2 > COC1=CC(=CC=C1)C[CH]2NCCC3=C2NC4=CC=CC=C34 > 03d3c7ed32c16375 $$$$ 165210 ROtclserve11150011352D 0 0.00000 0.000001111739 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9230 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 3.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 1.8825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 2.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 14 16 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 165210 > OC[CH]1CN(CCC2=CC=CC=C2)C(=O)C1 > 3b77b711a6471443 $$$$ 165211 ROtclserve11150011352D 0 0.00000 0.000001111764 31 34 0 0 0 0 0 0 0 0 1 V2000 2.2247 -3.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 -1.5513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8839 -0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 3.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 3.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 0.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 -1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -2.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -1.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 3.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 3.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 0.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 -0.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 -1.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 0.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 0.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -2.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 -3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 -3.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 165211 > 32283-51-5 > O=C1CC[CH]2N1CCC3=C2NC4=CC=CC=C34 > d0ebb9f86d20facd $$$$ 165212 ROtclserve11150011352D 0 0.00000 0.000001111768 24 25 0 0 0 0 0 0 0 0 1 V2000 6.2781 1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.4229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 165212 > NCCC1=CNC2=C1C=CC=C2 > d700dbd098e64ceb $$$$ 165213 ROtclserve11150011352D 0 0.00000 0.000001111783 43 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 -0.5097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7421 0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7366 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1434 1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1389 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5892 3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4002 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 1.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -1.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -2.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -3.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -3.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 -0.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 -1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5948 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9537 2.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7158 3.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1355 3.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 1.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 -2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1278 -1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 -1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6844 -0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -2.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4609 -2.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 -3.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -3.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 165213 > 57692-28-1 > COC1=CC2=C(CN3CCC4=C(NC5=CC=CC=C45)[CH]3C2)C=C1 > e7cc52c359484238 $$$$ 165214 ROtclserve11150011352D 0 0.00000 0.000001111795 36 39 0 0 0 0 0 0 0 0 1 V2000 3.8084 -3.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -1.7041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4878 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -0.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8839 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 2.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 3.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 4.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 4.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 3.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 2.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 1.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 -0.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -3.9925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 -3.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 -2.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -2.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -1.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -0.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -0.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 3.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 4.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 4.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 3.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 1.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 0.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 -0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 1.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 1.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -1.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -2.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 15 18 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 165214 > 3995-30-0 > OC[CH]1C[CH]2N(CCC3=C2NC4=CC=CC=C34)C1 > 4f2dbaee7ccba876 $$$$ 165215 ROtclserve11150011352D 0 0.00000 0.000001111809 23 24 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -1.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -1.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1139 -1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 165215 > 7235-36-1 > COC1=CC2=C(C=C1)C(=O)C(C2)=NO > 38a9ff5af9955c4a $$$$ 165216 ROtclserve11150011352D 0 0.00000 0.000001111811 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 165216 > CN(C1=CC=CC=C1)C(=O)C2=CC=CN=C2 > f60ee215074d45b5 $$$$ 165217 ROtclserve11150011352D 0 0.00000 0.000001111814 33 35 0 0 0 0 0 0 0 0 1 V2000 4.9889 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 2.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 3.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 3.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 3.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 2.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 3.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 1.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 165217 > 888-19-7 > O=C1CCCN1CCC2=CNC3=C2C=CC=C3 > dd652949a23a7d1e $$$$ 165218 ROtclserve11150011352D 0 0.00000 0.000001111839 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 165218 > COC1=CC=CC(=C1)C=C(NC(C)=O)C(O)=O > aef90dd473c49ce5 $$$$ 165219 ROtclserve11150011352D 0 0.00000 0.000001111847 31 32 0 0 0 0 0 0 0 0 1 V2000 6.6353 0.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -3.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1566 2.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 3.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 1.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 165219 > 56999-62-3 > CCOC(=O)CC1=CN(C)C2=C1C=CC=C2 > 2b03a6cb58ca8f6b $$$$ 165220 ROtclserve11150011352D 0 0.00000 0.000001111872 29 30 0 0 0 0 0 0 0 0 1 V2000 6.2619 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 0.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 0.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 -0.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 7 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 165220 > 29124-11-6 > CN1C2=CC=CC=C2C=C1C(C)(C)O > 7932bb827efff07c $$$$ 165221 ROtclserve11150011352D 0 0.00000 0.000001111876 26 27 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7619 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 0.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 165221 > 29124-10-5 > C[CH](O)C1=CC2=C(C=CC=C2)N1C > 051015c240cfd634 $$$$ 165222 ROtclserve11150011352D 0 0.00000 0.000001111881 42 44 0 0 0 0 0 0 0 0 2 V2000 5.9674 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.0738 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2136 1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5673 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -3.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -4.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -3.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6277 1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6751 2.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 2.8982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 3.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 3.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M CHG 1 8 1 M END > 165222 > C[CH](O)C1=CC=C[N+](=C1)CCC2=CN(C)C3=CC=CC=C23 > 2d1863764e223aec $$$$ 165223 ROtclserve11150011352D 0 0.00000 0.000001111906 32 34 0 0 0 0 0 0 0 0 1 V2000 4.3709 0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 0.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 1.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 0.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 1.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 2.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6106 1.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7771 0.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 165223 > 79034-12-1 > C[C]1(CCC2=C1C=CC=C2)C3=CC=CC=C3 > af04367830c41482 $$$$ 165224 ROtclserve11150011352D 0 0.00000 0.000001111912 29 30 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -1.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 0.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 1.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 1.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 165224 > 29124-20-7 > CN1C2=C(C=CC=C2)C=C1C(C)=CC(O)=O > 11d6a915efefb96c $$$$ 165225 ROtclserve11150011352D 0 0.00000 0.000001111915 31 33 0 0 0 0 0 0 0 0 1 V2000 4.2506 -2.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 -1.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0896 -0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7283 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 1.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 -1.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -1.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -1.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 -0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 0.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 1.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 0.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 2.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1136 2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.5329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 2.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 165225 > 29124-15-0 > CN1C2=C(C=CC=C2)C3=C1C(C)(C)CC3=O > 3a26607c6cfc1fb5 $$$$ 165226 ROtclserve11150011352D 0 0.00000 0.000001111916 32 33 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 2.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -1.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 165226 > CN1[CH](CC2=C1C=CC=C2)C(C)=CC(N)=O > 6ebe947acaa82bc1 $$$$ 165227 ROtclserve11150011352D 0 0.00000 0.00000121562 36626-29-6 45 47 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4308 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 165227 > 36626-29-6 > OC(=O)CCP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 925f544ce63bbe2a $$$$ 165228 ROtclserve11150011352D 0 0.00000 0.000001111932 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 11 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 165228 > CC(=O)C=C(C)OC1CCCCC1 > 7f000de44ba037d4 $$$$ 165229 ROtclserve11150011352D 0 0.00000 0.000001111937 34 35 0 0 0 0 0 0 0 0 2 V2000 4.9889 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7249 -2.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 -1.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 -0.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M CHG 1 12 1 M END > 165229 > 41979-57-1 > CN1C(=CC2=C1C=CC=C2)C[N+](C)(C)C > 025053522be384bb $$$$ 165230 ROtclserve11150011352D 0 0.00000 0.000001111944 20 21 0 0 0 0 0 0 0 0 1 V2000 6.7619 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 165230 > 24621-70-3 > OCC1=CC2=CC=CC=C2N1 > 22257148826d864b $$$$ 165231 ROtclserve11150011352D 0 0.00000 0.000001111950 38 39 0 0 0 0 0 0 0 0 2 V2000 4.6783 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9459 1.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -2.3244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 0.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5526 1.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -2.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 2.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 2.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 2.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -0.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M CHG 1 3 1 M END > 165231 > CN1C(=C(C[N+](C)(C)C)C2=C1C=CC=C2)CC#N > 84e6ba9b3d66509c $$$$ 165232 ROtclserve11150011352D 0 0.00000 0.000001111964 29 30 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3819 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -1.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -2.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 165232 > 41979-55-9 > CN(C)C(=O)C1=CC2=C(C=CC=C2)N1C > 8f3b7f904737d1b8 $$$$ 165233 ROtclserve11150011352D 0 0.00000 0.000001111966 23 24 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 165233 > 1485-22-9 > CN1C(=CC2=C1C=CC=C2)CO > 5eb51762c81a05f3 $$$$ 165234 ROtclserve11150011352D 0 0.00000 0.000001111971 33 34 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 1 5 1 M END > 165234 > COC(=O)C1=CC=C[N+](=C1)CC(=O)C2=CC=CC=C2 > 94680e1332550245 $$$$ 165235 ROtclserve11150011352D 0 0.00000 0.000001111996 41 44 0 0 0 0 0 0 0 0 2 V2000 10.1547 2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2878 1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.1957 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9674 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9541 3.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9484 3.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4058 1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7446 2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1564 3.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5651 3.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9495 3.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 2 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M CHG 1 6 1 M END > 165235 > C1COC(O1)C2=C[N+](=CC=C2)CCC3=CNC4=C3C=CC=C4 > 8bac9187ea065075 $$$$ 165236 ROtclserve11150011352D 0 0.00000 0.000001112021 41 43 0 0 0 0 0 0 0 0 2 V2000 5.2066 4.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 3.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 3.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.2086 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9674 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 3.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 4.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 5.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 5.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.1206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -0.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 1.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M CHG 1 7 1 M END > 165236 > 13444-34-3 > CC(=O)OCC1=C[N+](=CC=C1)CCC2=CNC3=C2C=CC=C3 > 7c5fb6dfbe4c1546 $$$$ 165237 ROtclserve11150011352D 0 0.00000 0.000001112034 52 55 0 0 0 0 0 0 0 0 1 V2000 5.5223 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -1.0130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9465 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -2.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.7811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0354 1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 2.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8825 4.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 2.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 1.3854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 1.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 2.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -1.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -3.6420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -4.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 -0.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -0.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -1.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 -1.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 4.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0091 4.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 3.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8881 2.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 0.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 2.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 3.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 3.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 0.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -0.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -0.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -1.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -1.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -3.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -4.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -4.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 -4.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 -4.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -3.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 165237 > CC=C1CN2CCC3=C(NC4=CC=CC=C34)[CH]2C[CH]1CC(=O)N(C)C > 8aac038f397269d3 $$$$ 165238 ROtclserve11150011352D 0 0.00000 0.000001112058 36 38 0 0 0 0 0 0 0 0 2 V2000 5.5637 3.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.2666 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9674 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.4501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 4.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 2.2179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -0.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 1.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 2.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M CHG 1 5 1 M END > 165238 > 13426-97-6 > OCC1=C[N+](=CC=C1)CCC2=CNC3=C2C=CC=C3 > 67b12b96badd381d $$$$ 165239 ROtclserve11150011352D 0 0.00000 0.000001112083 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4631 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 -2.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 -2.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 2.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 2.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 -0.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 165239 > COC(=O)C1=C(N)CCC2=C1C=CC=C2 > de8ae44fa0f4e12a $$$$ 165240 ROtclserve11150011352D 0 0.00000 0.000001112085 16 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 165240 > 17790-81-7 > COC(=O)CC(=O)CBr > 1f2eaefa91f46492 $$$$ 165241 ROtclserve11150011352D 0 0.00000 0.000001112110 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 165241 > 10072-09-0 > CC(=O)OCC1=CN=CC=C1 > c7a7735c33082693 $$$$ 165242 ROtclserve11150011352D 0 0.00000 0.000001112121 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165242 > COC(OC)C1=CC=C(Cl)N=C1 > 51a2d5ddec689900 $$$$ 165243 ROtclserve11150011352D 0 0.00000 0.000001112141 48 51 0 0 0 0 0 0 0 0 1 V2000 7.5300 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 1.0466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 2.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8825 3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 3.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.4423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2791 0.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -1.3518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5223 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -2.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 -0.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 0.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8881 1.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 3.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0091 4.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 4.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 2.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 2.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -4.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -4.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -1.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 -1.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -0.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 0.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -0.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -1.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -1.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -2.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 23 24 1 0 0 0 0 21 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 165243 > COC(=O)[CH]1C[CH]2N(CCC3=C2N(C)C4=C3C=CC=C4)CC1=CC > b054fdb9ca85c00c $$$$ 165244 ROtclserve11150011352D 0 0.00000 0.000001112166 39 41 0 0 0 0 0 0 0 0 1 V2000 8.1886 3.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.3873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 3.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 3.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 1.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 1.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -0.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 2.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 1.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 0.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 3 18 2 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 165244 > OCC1=CCN(CC1)CCC2=CNC3=C2C=CC=C3 > fc2b4bb292cbcfb3 $$$$ 165245 ROtclserve11150011352D 0 0.00000 0.000001112191 34 37 0 0 0 0 0 0 0 0 2 V2000 2.7406 -2.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 0.4390 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8488 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 3.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0088 1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 0.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 2.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -1.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -2.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -0.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 3.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 4.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8236 3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4648 1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9166 0.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 2.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 2.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 1.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -1.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -2.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 5 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 1 5 1 M END > 165245 > OCC1=C[N+]2=C(C=C1)C3=C(CC2)C4=CC=CC=C4N3 > cc299109f3d3e0c6 $$$$ 165246 ROtclserve11150011352D 0 0.00000 0.000001112197 35 37 0 0 0 0 0 0 0 0 2 V2000 5.2531 3.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.1141 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9674 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 3.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 4.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 3.1391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 2.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 2 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M CHG 1 4 1 M END > 165246 > 24716-23-2 > CC1=C[N+](=CC=C1)CCC2=CNC3=C2C=CC=C3 > 1163de612feac3fb $$$$ 165247 ROtclserve11150011352D 0 0.00000 0.000001112222 36 40 0 0 0 0 0 0 0 0 1 V2000 7.5748 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 0.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -0.8485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9066 0.1931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8166 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -0.7718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8806 -0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6214 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2677 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5784 -1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9105 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -1.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -1.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -1.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 0.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -1.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 -1.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 -1.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 2.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 2.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0147 -1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0966 -2.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -2.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 -0.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1031 0.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 165247 > 39890-59-0 > O=C(N1C[CH]2C[CH]3O[CH]3C4=C2C1=CC=C4)C5=CC=CC=C5 > 70f399b78823c9fd $$$$ 165248 ROtclserve11150011352D 0 0.00000 0.000001112229 20 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 165248 > 5740-72-7 > C1COC(O1)C2=CC=CN=C2 > a2039765c9fa3980 $$$$ 165249 ROtclserve11150011352D 0 0.00000 0.000001112234 38 40 0 0 0 0 0 0 0 0 2 V2000 9.2136 1.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.0738 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9674 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 3.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 3.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9628 2.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4416 3.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7071 4.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M CHG 1 5 1 M END > 165249 > 4695-86-7 > COC(=O)C1=C[N+](=CC=C1)CCC2=CNC3=C2C=CC=C3 > 102faf22e027debf $$$$ 165250 ROtclserve11150011352D 0 0.00000 0.000001112259 37 40 0 0 0 0 0 0 0 0 1 V2000 2.7406 -2.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 0.1248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8557 0.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 3.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0088 1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 0.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 2.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -1.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -2.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -1.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 -0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 -0.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 0.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -2.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 3.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 4.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8236 3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4648 1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9166 0.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 2.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 2.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 1.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 165250 > 21543-51-1 > OCC1=CC[CH]2N(CCC3=C2NC4=CC=CC=C34)C1 > 07cbf6e8670bf298 $$$$ 165251 ROtclserve11150011352D 0 0.00000 0.000001112271 37 40 0 0 0 0 0 0 0 0 1 V2000 2.2117 -3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -0.2112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0832 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 2.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 0.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -3.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -3.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 -3.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -2.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -0.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 -0.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 3.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0569 3.9343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 2.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 1.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 -0.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 2.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 1.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 0.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -1.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -2.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 165251 > CC=C1CN2CCC3=C(NC4=CC=CC=C34)[CH]2C=C1 > 7e505d3f4ee83837 $$$$ 165252 ROtclserve11150011352D 0 0.00000 0.000001112277 36 39 0 0 0 0 0 0 0 0 1 V2000 6.9673 0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -0.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -3.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.0994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3322 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 3.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3459 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 -1.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -3.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -3.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -0.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -3.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 1.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 2.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 3.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 2.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 10 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 165252 > 51867-06-2 > O=C1C[CH]2CN(C(=O)C3=CC=CC=C3)C4=CC=CC(=C24)C1 > ee20a1a5193bfd91 $$$$ 165253 ROtclserve11150011352D 0 0.00000 0.000001112284 36 38 0 0 0 0 0 0 0 0 1 V2000 5.6591 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 2.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -0.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -3.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -0.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 3.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 2.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 3.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 3.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 3.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -0.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0812 -3.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9281 -3.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7012 -2.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 -2.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -3.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9281 0.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 3.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 6 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 10 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 165253 > CCOC(=O)C1=C(O)N=C2CCC3=C(C=CC=C3)C2=C1O > 8acd3091d8f2a5fb $$$$ 165254 ROtclserve11150011352D 0 0.00000 0.000001112291 34 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -0.3857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -0.6999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0832 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.0956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -2.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 -3.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 -1.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 2.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0569 3.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 0.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 -0.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 1.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 1.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 1.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 0.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -3.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 165254 > C=C1CN2CCC3=C(NC4=CC=CC=C34)[CH]2C=C1 > 95d421c5a51e72b8 $$$$ 165255 ROtclserve11150011352D 0 0.00000 0.000001112296 38 40 0 0 0 0 0 0 0 0 1 V2000 5.6103 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 3.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 2.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 1.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 3.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 4.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 3.1391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 1.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 2.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 165255 > CC1=CCCN(CCC2=CNC3=C2C=CC=C3)C1 > 2093ab5c8f9a1c74 $$$$ 165256 ROtclserve11150011352D 0 0.00000 0.000001112321 50 54 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -1.0951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8914 -1.2392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5426 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -0.5097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2439 0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2384 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6767 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -1.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -2.2338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4041 -2.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -1.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6406 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8651 2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0910 3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 1.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 1.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 1.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 0.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -1.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -0.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -0.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 -1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1120 -1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 -0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 -2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6296 -1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -2.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 -2.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -2.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 -3.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 -3.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -3.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -3.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0966 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4554 2.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2175 3.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6373 3.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 1.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 9 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 165256 > COC(=O)[CH]1[CH]2C[CH]3N(CCC4=C3NC5=CC=CC=C45)C[CH]2CCC1=O > 0fe3efd6af52732c $$$$ 165257 ROtclserve11150011352D 0 0.00000 0.000001112346 9 8 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > 165257 > 9003-01-4 > OC(=O)C=C > afa2c32586c9f2a4 $$$$ 165258 ROtclserve11150011352D 0 0.00000 0.000001112347 28 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 165258 > 31305-83-6 > CC(C)COC=C.OC(=O)C=C > 951e244e6df0a005 $$$$ 165260 ROtclserve11150011352D 0 0.00000 0.000001112348 69 72 0 0 0 0 0 0 0 0 1 V2000 7.6550 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 -0.2014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8530 0.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9983 -0.2752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9070 -1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -1.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 1.2074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8524 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2378 -0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5075 0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1877 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8177 -0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8428 -0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1626 0.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5480 -1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8023 1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7772 2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 1.9892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2540 1.9892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6305 1.2074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6402 1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 4.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 2.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 3.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 -3.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -4.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -4.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 -0.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 -0.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0823 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 -0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 -0.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9557 -0.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4222 0.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6798 0.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3806 2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9152 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3817 2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6392 2.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8639 2.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 2.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3861 1.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 0.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 2.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 2.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9707 2.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6371 3.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -0.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1463 -1.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -3.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -4.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -4.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -4.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -2.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -3.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -4.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 6 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 8 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 165260 > CC=C(CO)C(=O)O[CH]1C=C(C)[CH]2[CH]3OC(=O)C(=C)[CH]3[CH](C[C]4(CO4)[CH]12)OC(=O)C(COC(C)=O)=CC > 56aa066f77c98398 $$$$ 165271 ROtclserve11150011352D 0 0.00000 0.000001112356 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165271 > CCOC(=O)C1=C(NC2=C(Cl)C=CC=C2)N=C(SC)N=C1 > 3a8cdb3e9b4c61fb $$$$ 165272 ROtclserve11150011352D 0 0.00000 0.000001112381 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165272 > CCOC(=O)C1=C(NC2=CC=CC(=C2)C)N=C(SC)N=C1 > e2503ff884190655 $$$$ 165273 ROtclserve11150011352D 0 0.00000 0.000001112406 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 165273 > CCOC(=O)C1=C(NC2=CC=CC=C2)N=C(SC)N=C1 > 78016c5932c458d0 $$$$ 165274 ROtclserve11150011352D 0 0.00000 0.000001112423 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165274 > CCOC(=O)C1=C(NC2=CC=C(C)C=C2)N=C(SC)N=C1 > 2b5162eecb757470 $$$$ 165275 ROtclserve11150011352D 0 0.00000 0.000001112442 19 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 165275 > 1901-52-6 > NNC1=C(C=C(C#N)C(=N1)N)C#N > b58d09e2f34eb80c $$$$ 165276 ROtclserve11150011352D 0 0.00000 0.000001112446 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 165276 > CSC1=C(C=C(C#N)C(=N1)N)C#N > 178e8b60577b4b9f $$$$ 165277 ROtclserve11150011352D 0 0.00000 0.000001112447 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 2 1 17 -1 M END > 165277 > 75926-54-4 > [O-][N+](=O)C1=CC=C(OCC2=CC=CC=C2)N=C1 > d7469d4b99b8d598 $$$$ 165278 ROtclserve11150011352D 0 0.00000 0.000001112460 22 23 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 1.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 165278 > 1901-53-7 > NC(=O)C1=CC2=C(NNC2=N)N=C1N > 21a6fd953086df2c $$$$ 165279 ROtclserve11150011352D 0 0.00000 0.000001112462 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 3 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165279 > CSC1=NC(=C(C=C1C#N)C(N)=O)N > 9bc9c1fcbfcf616f $$$$ 165280 ROtclserve11150011352D 0 0.00000 0.000001112466 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5948 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 165280 > CCOC(=O)C1=C(NCC2=CC=CO2)N=C(SC)N=C1 > ef89948e7da6031f $$$$ 165281 ROtclserve11150011352D 0 0.00000 0.000001112475 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7288 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 165281 > CSC1=NC(=C(CO)C=N1)NCC2=CC=CO2 > 36dfc3b7c17826c1 $$$$ 165282 ROtclserve11150011352D 0 0.00000 0.000001112500 41 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 165282 > 40995-61-7 > CCOC=C(C(=O)OCC)C(=O)C(OCC)OCC > 5648c4e289588710 $$$$ 165283 ROtclserve11150011352D 0 0.00000 0.000001112504 28 30 0 0 0 0 0 0 0 0 1 V2000 6.7210 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6139 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 165283 > CSC1=NC2=C(C=N1)C(=O)N(N2)C3=CC=CC=C3 > b77f73afd090acb1 $$$$ 165284 ROtclserve11150011352D 0 0.00000 0.000001112506 27 28 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 2 17 1 0 0 0 0 16 17 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 165284 > 59892-44-3 > [O-][N+](=O)C1=CN(CC2=CC=CC=C2)C(=O)C=C1 > 4796d524a0b780fd $$$$ 165285 ROtclserve11150011352D 0 0.00000 0.000001112516 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165285 > CCOC(=O)C1=C(NC2=CC(=CC=C2)Cl)N=C(SC)N=C1 > ab2cdb7a200735fd $$$$ 165286 ROtclserve11150011352D 0 0.00000 0.000001112541 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 12 15 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165286 > CCOC(=O)C1=C(NC2=CC=C(Br)C=C2)N=C(SC)N=C1 > ad4b5450e08d10d0 $$$$ 165287 ROtclserve11150011352D 0 0.00000 0.000001112566 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165287 > CCOC(=O)C1=C(NC2=CC=C(Cl)C=C2)N=C(SC)N=C1 > fd5cccb4f26d9c37 $$$$ 165288 ROtclserve11150011352D 0 0.00000 0.000001112587 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 165288 > CSC1=NC(=C(CO)C=N1)NC2=CC=C(Cl)C=C2 > df4c29e478e0d7eb $$$$ 165289 ROtclserve11150011352D 0 0.00000 0.000001112602 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 5 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165289 > CCOC(=O)C1=C(NC2=C(Br)C=CC=C2)N=C(SC)N=C1 > e990a2eeb5242811 $$$$ 165290 ROtclserve11150011352D 0 0.00000 0.000001112623 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 11 15 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165290 > CCOC(=O)C1=C(NC2=CC(=CC=C2)Br)N=C(SC)N=C1 > b86412a4f796895d $$$$ 165291 ROtclserve11150011352D 0 0.00000 0.000001112648 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 165291 > CSC1=NC(=C(CO)C=N1)NC2=CC=C(Br)C=C2 > 9a579a2d43eca085 $$$$ 165292 ROtclserve11150011352D 0 0.00000 0.000001112670 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165292 > CCOC(=O)C1=C(NC2=C(C)C=CC=C2)N=C(SC)N=C1 > d00e08c08cabdbe5 $$$$ 165293 ROtclserve11150011352D 0 0.00000 0.000001112694 37 38 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 165293 > CCOC(=O)C1=C(NC2=C(C=CC=C2)[N+]([O-])=O)N=C(SC)N=C1 > ff080ae55225d385 $$$$ 165294 ROtclserve11150011352D 0 0.00000 0.000001112711 37 38 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 10 1 14 -1 M END > 165294 > CCOC(=O)C1=C(NC2=CC=CC(=C2)[N+]([O-])=O)N=C(SC)N=C1 > 24f9e04fdda9abd7 $$$$ 165295 ROtclserve11150011352D 0 0.00000 0.000001112736 37 38 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 10 1 15 -1 M END > 165295 > CCOC(=O)C1=C(NC2=CC=C(C=C2)[N+]([O-])=O)N=C(SC)N=C1 > bfce5eb2f28a018e $$$$ 165296 ROtclserve11150011352D 0 0.00000 0.000001112755 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 165296 > CCOC(=O)C1=C(NC2=C(OC)C=CC=C2)N=C(SC)N=C1 > 60876bf304dee000 $$$$ 165297 ROtclserve11150011352D 0 0.00000 0.000001112780 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 165297 > CCOC(=O)C1=C(NC2=CC=C(OC)C=C2)N=C(SC)N=C1 > 91ac2ef635310a66 $$$$ 165298 ROtclserve11150011352D 0 0.00000 0.000001112805 41 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 165298 > CCOC(=O)C1=C(N=C(SC)N=C1)N(CC)C2=CC=CC=C2 > 73d74d55819a766d $$$$ 165299 ROtclserve11150011352D 0 0.00000 0.000001112827 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 165299 > CCOC(=O)C1=C(N=C(SC)N=C1)N2CCOCC2 > c10aa377d116c9c3 $$$$ 165300 ROtclserve11150011352D 0 0.00000 0.000001112852 28 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 165300 > 76360-82-2 > CCOC(=O)C1=C(NC)N=C(SC)N=C1 > 8c52371e33e3ded4 $$$$ 165301 ROtclserve11150011352D 0 0.00000 0.000001112868 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 165301 > 15400-46-1 > CCOC(=O)C1=C(OC2=CC=CC=C2)N=C(SC)N=C1 > d43a1e3186278f00 $$$$ 165302 ROtclserve11150011352D 0 0.00000 0.000001112892 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 165302 > CCOC(=O)C1=C(OC2=C(Cl)C=CC=C2)N=C(SC)N=C1 > 796a06e9826402f2 $$$$ 165303 ROtclserve11150011352D 0 0.00000 0.000001112917 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 165303 > CCOC(=O)C1=C(NCC2=C(Cl)C=CC=C2)N=C(C)N=C1 > e8318291589a9f9e $$$$ 165304 ROtclserve11150011352D 0 0.00000 0.000001112935 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 165304 > CCOC(=O)C1=C(NCC2=C(Cl)C=C(Cl)C=C2)N=C(C)N=C1 > cd1a3ddea30cfd2a $$$$ 165305 ROtclserve11150011352D 0 0.00000 0.000001112949 37 37 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 165305 > CCOC(=O)C1=C(NC(C)(C)C)N=C(SC)N=C1 > 5c548b1d7fc52a0f $$$$ 165306 ROtclserve11150011352D 0 0.00000 0.000001112957 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 165306 > 15400-47-2 > CCOC(=O)C1=C(SC2=CC=CC=C2)N=C(SC)N=C1 > 1bf308d2a9ca4acb $$$$ 165307 ROtclserve11150011352D 0 0.00000 0.000001112982 32 32 0 0 0 0 0 0 0 0 1 V2000 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 165307 > 76360-95-7 > CCOC(=O)C1=C(NCC=C)N=C(SC)N=C1 > ec838d1a097c4961 $$$$ 165308 ROtclserve11150011352D 0 0.00000 0.000001112989 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165308 > CCOC(=O)C1=C(NCC2=CC=CC=C2)N=C(SC)N=C1 > b8dca5f30c2685e3 $$$$ 165309 ROtclserve11150011352D 0 0.00000 0.000001112998 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 165309 > CCOC(=O)C1=C(NCCC2=CC=CC=C2)N=C(SC)N=C1 > c908f3ec1ffdf62e $$$$ 165310 ROtclserve11150011352D 0 0.00000 0.000001113011 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165310 > CCOC(=O)C1=C(N=C(SC)N=C1)N(C)C2=CC=CC=C2 > fa2709943e854425 $$$$ 165311 ROtclserve11150011352D 0 0.00000 0.000001113028 27 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 165311 > 29571-44-6 > CCOC(=O)CC1=C(O)N=C(SC)N=C1 > 3459ca6da36a0d3a $$$$ 165312 ROtclserve11150011352D 0 0.00000 0.000001113053 30 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 165312 > 84923-27-3 > CCOC(=O)C1=C(OCC)N=C(SC)N=C1 > aa8f27f8c6677b61 $$$$ 165313 ROtclserve11150011352D 0 0.00000 0.000001113078 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 165313 > CCCC(=O)OCC1=C(N)N=C(SC)N=C1 > 8930974899cb3073 $$$$ 165314 ROtclserve11150011352D 0 0.00000 0.000001113100 39 40 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 8 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 165314 > CCOC(=O)C1=C(NNC2=CC=C(C=C2)[N+]([O-])=O)N=C(SC)N=C1 > 04b587f5280dff73 $$$$ 165315 ROtclserve11150011352D 0 0.00000 0.000001113106 21 22 0 0 0 0 0 0 0 0 1 V2000 6.7210 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 165315 > CSC1=NC2=C(C=N1)C(=O)N(C)N2 > 097a9ef3e6a3f38d $$$$ 165316 ROtclserve11150011352D 0 0.00000 0.000001113108 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 165316 > CNNC1=C(SC)N=CC(=C1)CO > 248d1550a710a75f $$$$ 165317 ROtclserve11150011352D 0 0.00000 0.000001113128 79 79 0 0 0 0 0 0 0 0 1 V2000 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7444 8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 8 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 9 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 M END > 165317 > CCCCCCCCCCCCCCCCCCNC1=C(C=NC(=N1)SC)C(=O)OCC > 5c6b9a7bb3d6b2da $$$$ 165318 ROtclserve11150011352D 0 0.00000 0.000001113141 36 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 165318 > CCOC(=O)C1=C(N=C(SC)N=C1)N(C)N(C)C > 9057aa956b4144f0 $$$$ 165319 ROtclserve11150011352D 0 0.00000 0.000001113166 48 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 165319 > CCOC(=O)C1=C(NNC2=C(C=NC(=N2)SC)C(=O)OCC)N=C(SC)N=C1 > ae5a9f9e1dc0bb5c $$$$ 165320 ROtclserve11150011352D 0 0.00000 0.000001113167 37 37 0 0 0 0 0 0 0 0 1 V2000 5.9641 0.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2010 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 4.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 17 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 165320 > 90974-13-3 > CCOP(=O)(OCC)[CH](O)C1=C(N)N=C(SC)N=C1 > 7929ad8deed5941b $$$$ 165321 ROtclserve11150011352D 0 0.00000 0.000001113186 59 61 0 0 0 0 0 0 0 0 1 V2000 6.5000 0.3481 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -0.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6962 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6962 -1.6519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -1.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 1.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 0.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 3.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 3.8481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 2.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 3.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 0.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 0.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0762 -2.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6962 -3.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3162 -2.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5611 -1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5010 1.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4272 1.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -5.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -5.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -4.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 1.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 2.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 4.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 5.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 4.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 1.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 4.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 3.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 1 25 1 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 165321 > 93997-96-7 > CSC1=NC(=C(COP(=S)(OCC2=C(N)N=C(SC)N=C2)OCC3=C(N)N=C(SC)N=C3)C=N1)N > 6f82120d8d5ecb64 $$$$ 165322 ROtclserve11150011352D 0 0.00000 0.000001113211 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 165322 > 89897-54-1 > CCOC(=O)C1=C(O)N=C(NN)N=C1 > a5f46a6a084515e2 $$$$ 165323 ROtclserve11150011352D 0 0.00000 0.000001113231 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 165323 > NNC(=O)C1=C(N)N=C(NN)N=C1 > bb93a56254fccf62 $$$$ 165324 ROtclserve11150011352D 0 0.00000 0.000001113235 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 165324 > CSC1=NC(=C(CO)C=N1)NC2=C(Cl)C=CC=C2 > e7f0652bd73b5600 $$$$ 165325 ROtclserve11150011352D 0 0.00000 0.000001113253 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 1 5 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 165325 > CSC1=NC(=C(CO)C=N1)NC2=C(Br)C=CC=C2 > 24934c486ef9ac8d $$$$ 165326 ROtclserve11150011352D 0 0.00000 0.000001113271 37 39 0 0 0 0 0 0 0 0 1 V2000 10.7619 2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.4698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 1.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 3.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 3.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 2.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 -2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -3.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -2.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 165326 > CCOC(=O)C1=C(NC2=NC3=CC=CC=C3S2)N=C(SC)N=C1 > bc4636e64442abf8 $$$$ 165329 ROtclserve11150011352D 0 0.00000 0.000001113289 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165329 > 2251-06-1 > CCOC(=O)C1=C(NC2=CC=C(F)C=C2)N=C(SC)N=C1 > 630e3d60e98629d8 $$$$ 165330 ROtclserve11150011352D 0 0.00000 0.000001113314 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 165330 > CSC1=NC(=C(CO)C=N1)NC2=CC=C(F)C=C2 > 7d1692dff47ac1b7 $$$$ 165331 ROtclserve11150011352D 0 0.00000 0.000001113339 32 32 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 165331 > CSC1=NC(=C(CO)C=N1)NC(C)(C)C > 28c25c46502b6874 $$$$ 165332 ROtclserve11150011352D 0 0.00000 0.000001113349 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 165332 > CCOC(=O)C1=C(NC2=C(Cl)C=CC=C2)N=C(C)N=C1 > 70da2c03b6ff8b86 $$$$ 165333 ROtclserve11150011352D 0 0.00000 0.000001113362 29 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 165333 > CC1=NC(=C(CO)C=N1)NC2=C(Cl)C=CC=C2 > bbd3436bfaf92079 $$$$ 165334 ROtclserve11150011352D 0 0.00000 0.000001113371 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 165334 > 69731-60-8 > CCOC(=O)C1=C(NC2=CC=CC=C2)N=C(C)N=C1 > ccd07f6286f2975f $$$$ 165335 ROtclserve11150011352D 0 0.00000 0.000001113383 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 165335 > 69731-81-3 > CC1=NC(=C(CO)C=N1)NC2=CC=CC=C2 > e76a931bde80d22a $$$$ 165336 ROtclserve11150011352D 0 0.00000 0.000001113393 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 165336 > 1513-09-3 > CCOC(=O)C1=C(NC2=C(F)C=CC=C2)N=C(C)N=C1 > 76f8c47ed08aa6f3 $$$$ 165337 ROtclserve11150011352D 0 0.00000 0.000001113410 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 1 5 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 165337 > CCOC(=O)C1=C(NC2=C(Br)C=CC=C2)N=C(C)N=C1 > 34c608c8379a7f2e $$$$ 165338 ROtclserve11150011352D 0 0.00000 0.000001113423 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 165338 > CCOC(=O)C1=C(NCC2=CC=CC=C2)N=C(C)N=C1 > 44654cf86ad6303e $$$$ 165339 ROtclserve11150011352D 0 0.00000 0.000001113439 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5948 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 165339 > CCOC(=O)C1=C(NCC2=CC=CO2)N=C(C)N=C1 > f0a94b1be7f96948 $$$$ 165340 ROtclserve11150011352D 0 0.00000 0.000001113451 37 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 165340 > 69731-61-9 > CCOC(=O)C1=C(NC2=C(C)C=CC=C2)N=C(C)N=C1 > fcf91805e9cf3bd8 $$$$ 165341 ROtclserve11150011352D 0 0.00000 0.000001113463 40 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 165341 > CCOC(=O)C1=C(NC2=C(C)C=CC=C2C)N=C(C)N=C1 > 27699a3219ac3317 $$$$ 165342 ROtclserve11150011352D 0 0.00000 0.000001113464 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 165342 > CCOC(=O)C1=C(NC2=C(I)C=CC=C2)N=C(C)N=C1 > 81602690f59f4032 $$$$ 165343 ROtclserve11150011352D 0 0.00000 0.000001113478 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165343 > CCOC(=O)C1=C(NN=CC2=CC=CC=C2)N=C(SC)N=C1 > 962b119df6c01871 $$$$ 165344 ROtclserve11150011352D 0 0.00000 0.000001113491 31 31 0 0 0 0 0 0 0 0 1 V2000 3.5000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0762 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3162 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 1 7 1 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 165344 > COP(=O)(OC)OCC1=C(N)N=C(SC)N=C1 > 45722ab22865e9ae $$$$ 165345 ROtclserve11150011352D 0 0.00000 0.000001113516 37 37 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 165345 > 90974-14-4 > CCOP(=O)(OCC)OCC1=C(N)N=C(SC)N=C1 > 44dfb1afdd20b8a0 $$$$ 165346 ROtclserve11150011352D 0 0.00000 0.000001113533 19 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 165346 > CSC1=NC(=C2C=NC=NC2=N1)O > d9f76b89cfa8ecfa $$$$ 165347 ROtclserve11150011352D 0 0.00000 0.000001113535 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165347 > CCOC(=O)C1=C(NC2=C(Cl)C(=CC=C2)Cl)N=C(SC)N=C1 > 54bd5e6085db49b7 $$$$ 165348 ROtclserve11150011352D 0 0.00000 0.000001113560 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 5 1 0 0 0 0 18 23 1 0 0 0 0 20 22 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165348 > CCOC(=O)C1=C(NC2=C(Br)C=C(Br)C=C2Br)N=C(SC)N=C1 > 2ab571c1610f7439 $$$$ 165349 ROtclserve11150011352D 0 0.00000 0.000001113561 32 32 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 165349 > 34750-55-5 > CCOC(=O)C1=C(NCCO)N=C(SC)N=C1 > a9b5e8835feeb217 $$$$ 165350 ROtclserve11150011352D 0 0.00000 0.000001113566 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165350 > CCOC(=O)C1=C(NC2=C(I)C=CC=C2)N=C(SC)N=C1 > 7e455e955963df78 $$$$ 165351 ROtclserve11150011352D 0 0.00000 0.000001113591 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165351 > CCOC(=O)C1=C(NCC2=C(Cl)C=CC=C2)N=C(SC)N=C1 > f161a06b9e805317 $$$$ 165352 ROtclserve11150011352D 0 0.00000 0.000001113607 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 165352 > CCOC(=O)C1=C(NC2=CC(=CC=C2)OC)N=C(SC)N=C1 > 316108109687c24a $$$$ 165353 ROtclserve11150011352D 0 0.00000 0.000001113632 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165353 > CCOC(=O)C1=C(NC2=C(Cl)C=C(Cl)C=C2)N=C(SC)N=C1 > b0a9b7c551461569 $$$$ 165354 ROtclserve11150011352D 0 0.00000 0.000001113657 45 47 0 0 0 0 0 0 0 0 1 V2000 2.0001 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 1.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 3.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 3.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -3.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 165354 > CCOC(=O)C1=C(N=C(SC)N=C1)N(C2=CC=CC=C2)C3=CC=CC=C3 > 56ec4a807d6fca76 $$$$ 165355 ROtclserve11150011352D 0 0.00000 0.000001113658 46 46 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 165355 > CCOC(=O)C(NC1=C(C=NC(=N1)SC)C(=O)OCC)C(=O)OCC > 1e7fc2c4465622d9 $$$$ 165356 ROtclserve11150011352D 0 0.00000 0.000001113659 37 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 165356 > CCOC(=O)C1=C(NC2=C(N)C=CC=C2)N=C(SC)N=C1 > 7b9eaa8df6735f78 $$$$ 165357 ROtclserve11150011352D 0 0.00000 0.000001113684 41 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 165357 > CCOC(=O)C1=C(NC2=C(C)C=CC(=C2)C)N=C(SC)N=C1 > 42334e50de04a446 $$$$ 165358 ROtclserve11150011352D 0 0.00000 0.000001113703 41 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 165358 > CCOC(=O)C1=C(NC2=C(C)C=C(C)C=C2)N=C(SC)N=C1 > d496ca122b4ff3c3 $$$$ 165359 ROtclserve11150011352D 0 0.00000 0.000001113725 42 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 165359 > CCOC(=O)C1=C(NC2=C(OCC)C=CC=C2)N=C(SC)N=C1 > 857b9c72583471aa $$$$ 165360 ROtclserve11150011352D 0 0.00000 0.000001113729 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165360 > CCOC(=O)C1=C(NC2=CC(=C(Cl)C=C2)Cl)N=C(SC)N=C1 > df91dbb5eb1a23d1 $$$$ 165361 ROtclserve11150011352D 0 0.00000 0.000001113754 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165361 > CCOC(=O)C1=C(NC2=CC(=CC(=C2)Cl)Cl)N=C(SC)N=C1 > 1513e0a9d05bcdaf $$$$ 165362 ROtclserve11150011352D 0 0.00000 0.000001113779 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 165362 > CCOC(=O)C1=C(NCC2=C(Cl)C=C(Cl)C=C2)N=C(SC)N=C1 > 8b7e4776439cb4c7 $$$$ 165363 ROtclserve11150011352D 0 0.00000 0.000001113796 17 17 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 165363 > 770-30-9 > CSC1=NC(=C(C=N1)C#N)N > eebcd56a7759f117 $$$$ 165364 ROtclserve11150011352D 0 0.00000 0.000001113798 27 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 165364 > 69193-22-2 > NC1=NC(=CC=N1)N2CCCCC2 > 9cc938f19ab56c73 $$$$ 165365 ROtclserve11150011352D 0 0.00000 0.000001113800 20 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 165365 > NC(=O)C1=C(N=C(N)N=C1)C(N)=O > beeb739a33f18f69 $$$$ 165366 ROtclserve11150011352D 0 0.00000 0.000001113804 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165366 > 2251-05-0 > CCOC(=O)C1=C(NC2=C(F)C=CC=C2)N=C(SC)N=C1 > c8ed2207d58417dc $$$$ 165367 ROtclserve11150011352D 0 0.00000 0.000001113828 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165367 > CCOC(=O)C1=C(NCC2=CC=CC=C2)N=C(NN)N=C1 > 5fa07ad6574db1be $$$$ 165368 ROtclserve11150011352D 0 0.00000 0.000001113846 31 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 165368 > 15400-44-9 > CCOC(=O)C1=C(N=C(SC)N=C1)N(C)C > 2e3a4b415c013c4d $$$$ 165369 ROtclserve11150011352D 0 0.00000 0.000001113871 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 165369 > 698-28-2 > CC1=NC(=C(CO)C=N1)C > 0f90bb125fe1a352 $$$$ 165370 ROtclserve11150011352D 0 0.00000 0.000001113876 15 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 165370 > 74-69-1 > CC1=NC(=CC=N1)N > bc02ad24d8fe4e5f $$$$ 165371 ROtclserve11150011352D 0 0.00000 0.000001113878 15 15 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 165371 > 39889-94-6 > CC1=NC=C(N)C=N1 > 3a82d20c124f95bb $$$$ 165372 ROtclserve11150011352D 0 0.00000 0.000001113879 13 13 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > 165372 > 54198-89-9 > CC1=NC=C(Cl)C=N1 > c115bbdb1fc51209 $$$$ 165373 ROtclserve11150011352D 0 0.00000 0.000001113880 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165373 > CCOC(=O)C1=C(NC2=C(Cl)C=CC=C2)N=C(NN)N=C1 > cafb186c71346ac4 $$$$ 165374 ROtclserve11150011352D 0 0.00000 0.000001113905 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 165374 > CCOC(=O)C1=C(SC2=CC=C(Cl)C=C2)N=C(SC)N=C1 > 691b34da36f6babf $$$$ 165375 ROtclserve11150011352D 0 0.00000 0.000001113930 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 165375 > 1981-04-0 > CC1=NC(=C(C=N1)C(N)=O)C(N)=O > cbf78dff98f11b5f $$$$ 165376 ROtclserve11150011352D 0 0.00000 0.000001113934 18 18 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 165376 > 770-31-0 > CSC1=NC(=C(C=O)C=N1)N > acec142e7ef0cdb3 $$$$ 165377 ROtclserve11150011352D 0 0.00000 0.000001113938 54 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 165377 > 1177-17-9 > CCOC(=O)C1=C(NCCNC2=C(C=NC(=N2)SC)C(=O)OCC)N=C(SC)N=C1 > fc39092c8634e69c $$$$ 165378 ROtclserve11150011352D 0 0.00000 0.000001113957 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165378 > CCOC(=O)C1=C(NC2=CC(=CC(=C2)Cl)Cl)N=C(NN)N=C1 > b055af84b16e9c7c $$$$ 165379 ROtclserve11150011352D 0 0.00000 0.000001113982 19 19 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 165379 > CSC1=NC(=C(CO)C=N1)O > f15be684df419f17 $$$$ 165380 ROtclserve11150011352D 0 0.00000 0.000001113992 17 17 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 165380 > CSC1=NC(=C(C=N1)N=C=O)O > 8b697d528c78e9ea $$$$ 165381 ROtclserve11150011352D 0 0.00000 0.000001113996 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 165381 > CSC1=NC(=CC=N1)N2CCCCC2 > af2c28c8b5cf40eb $$$$ 165382 ROtclserve11150011352D 0 0.00000 0.000001114000 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 1 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 165382 > 1126-44-9 > CSC1=NC=CC(=N1)C(O)=O > bd03271d3e9ffa8a $$$$ 165383 ROtclserve11150011352D 0 0.00000 0.000001114004 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 165383 > 2073-96-3 > CC1=NC(=C(C=N1)C#N)C2=C(C=NC(=N2)C)C#N > 4131301d7f0fbb06 $$$$ 165384 ROtclserve11150011352D 0 0.00000 0.000001114006 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 165384 > 1124-75-0 > CSC1=NC=CC(=N1)C#N > f200507b843c70a9 $$$$ 165385 ROtclserve11150011352D 0 0.00000 0.000001114008 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 165385 > COC(OC)C1=C(C=NC(=N1)C)C(N)=O > fae908ff69ea0e37 $$$$ 165386 ROtclserve11150011352D 0 0.00000 0.000001114029 17 17 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 165386 > 18529-69-6 > CC1=NC(=C(C=N1)C(O)=O)O > 84b01219a47ece2f $$$$ 165387 ROtclserve11150011352D 0 0.00000 0.000001114031 31 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 165387 > CC1=CC=NC(=N1)NCNC2=NC(=CC=N2)C > 416ca381724a33f5 $$$$ 165388 ROtclserve11150011352D 0 0.00000 0.000001114054 31 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 165388 > CCOC(=O)C1=C(NC2=C(Cl)C=CC=C2)N=C(Cl)N=C1 > 6d47092dd3341907 $$$$ 165389 ROtclserve11150011352D 0 0.00000 0.000001114066 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 165389 > OC(=O)C1=C(NC2=C(Br)C=CC=C2)N=C(Cl)N=C1 > c454ebada38a5d29 $$$$ 165390 ROtclserve11150011352D 0 0.00000 0.000001114071 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 165390 > OC(=O)C1=C(NC2=C(I)C=CC=C2)N=C(Cl)N=C1 > ecca905146787904 $$$$ 165391 ROtclserve11150011352D 0 0.00000 0.000001114075 27 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 165391 > CSC1=NC(=C(C=N1)C(O)=O)SC(C)C > ba0bc99a2e7ad077 $$$$ 165392 ROtclserve11150011352D 0 0.00000 0.000001114084 43 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 165392 > CCOC(=O)C1=C(NC2=CC=CC=C2)N=C(NC3=CC=CC=C3)N=C1 > 8c5dbd345f59b132 $$$$ 165393 ROtclserve11150011352D 0 0.00000 0.000001114091 27 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 165393 > 5909-25-1 > CCOC(=O)C1=C(SC)N=C(SC)N=C1 > eed451fc4c9eaf56 $$$$ 165394 ROtclserve11150011352D 0 0.00000 0.000001114111 45 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 9 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 165394 > CCOC(=O)C1=C(NC2=CC=CC=C2)N=C(SCC3=CC=CC=C3)N=C1 > 536f4cd39fa80887 $$$$ 165395 ROtclserve11150011352D 0 0.00000 0.000001114122 45 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 1 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 165395 > CCOC(=O)C1=C(NC2=C(Cl)C=CC=C2)N=C(SCC3=CC=CC=C3)N=C1 > 786edc7b47eb59cb $$$$ 165396 ROtclserve11150011352D 0 0.00000 0.000001114130 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 165396 > CCCSC1=C(C=NC(=N1)SC)C(=O)OCC > 8958ddd7ba7d7d96 $$$$ 165397 ROtclserve11150011352D 0 0.00000 0.000001114131 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 165397 > CCOC(=O)C1=C(SC(C)C)N=C(SC)N=C1 > 768f47070363fa10 $$$$ 165398 ROtclserve11150011352D 0 0.00000 0.000001114147 23 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 2 5 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 165398 > 91114-29-3 > CSC1=NC(=C(COP(Cl)(Cl)=S)C=N1)N > edc6f3d8999aac5d $$$$ 165399 ROtclserve11150011352D 0 0.00000 0.000001114172 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 1 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165399 > CCOC(=O)C1=C(NC2=C(Cl)C=CC=C2Cl)N=C(SC)N=C1 > 85344e34f657b49c $$$$ 165400 ROtclserve11150011352D 0 0.00000 0.000001114173 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 165400 > 61727-34-2 > CCOC(=O)CC1=C(Cl)N=C(SC)N=C1 > 018de35b966beea7 $$$$ 165401 ROtclserve11150011352D 0 0.00000 0.000001114198 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165401 > CCOC(=O)C1=C(NCC2=CC=C(Cl)C=C2)N=C(SC)N=C1 > ec77bf5377ea44dc $$$$ 165402 ROtclserve11150011352D 0 0.00000 0.000001114222 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165402 > CCOC(=O)C1=C(NCC2=CC(=C(Cl)C=C2)Cl)N=C(SC)N=C1 > 3f5b5a63ff81b6f5 $$$$ 165403 ROtclserve11150011352D 0 0.00000 0.000001114241 41 42 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 165403 > CCOC(=O)C1=C(NCC2=C(C)C=CC=C2)N=C(SC)N=C1 > 38850b6e5da215a7 $$$$ 165404 ROtclserve11150011352D 0 0.00000 0.000001114257 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 165404 > CCOC(=O)C1=C(NCC2=CC(=CC=C2)C)N=C(SC)N=C1 > a969c194862f96a9 $$$$ 165405 ROtclserve11150011352D 0 0.00000 0.000001114266 41 42 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 165405 > CCOC(=O)C1=C(N[CH](C)C2=CC=CC=C2)N=C(SC)N=C1 > 82360fb362435af8 $$$$ 165406 ROtclserve11150011352D 0 0.00000 0.000001114280 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 165406 > CCOC(=O)CC1=C(NC2=CC=C(C)C=C2)N=C(SC)N=C1 > 2cb933553f7d7ec8 $$$$ 165407 ROtclserve11150011352D 0 0.00000 0.000001114288 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165407 > CCOC(=O)CC1=C(NC2=CC=C(F)C=C2)N=C(SC)N=C1 > ce992ddd2aafc928 $$$$ 165408 ROtclserve11150011352D 0 0.00000 0.000001114300 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 16 19 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165408 > CCOC(=O)CC1=C(NC2=CC=C(Br)C=C2)N=C(SC)N=C1 > 0a723a44ca3f90ee $$$$ 165409 ROtclserve11150011352D 0 0.00000 0.000001114317 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165409 > CCOC(=O)CC1=C(NC2=CC=C(I)C=C2)N=C(SC)N=C1 > 5ced5bcf1023ddab $$$$ 165410 ROtclserve11150011352D 0 0.00000 0.000001114327 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 165410 > 90006-94-3 > CC1=NC(=C(CC=C)C=N1)O > 2a5f47e14ccd72c0 $$$$ 165411 ROtclserve11150011352D 0 0.00000 0.000001114337 20 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 165411 > 90000-69-4 > NC1=NC(=C(CC=C)C=N1)O > a373d840dddfd739 $$$$ 165412 ROtclserve11150011352D 0 0.00000 0.000001114348 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165412 > 79005-59-7 > CSC1=NC(=C(CC=C)C=N1)O > a1f6e1e1be0ab0b2 $$$$ 165413 ROtclserve11150011352D 0 0.00000 0.000001114370 32 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 165413 > 92245-33-5 > OC1=C(CC=C)C=NC(=N1)SCC2=CC=CC=C2 > 9ae04c22288e94bb $$$$ 165414 ROtclserve11150011352D 0 0.00000 0.000001114382 29 31 0 0 0 0 0 0 0 0 2 V2000 5.8550 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 4 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 165414 > CC1=NC2=C(C=N1)C(=O)N(N2)C3=CC=C(C=C3)[N+]([O-])=O > 7fce5b16247f544e $$$$ 165415 ROtclserve11150011352D 0 0.00000 0.000001114383 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 6 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 8 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 9 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 7 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 165415 > 3859-55-0 > CCOC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=C(SC)N=C1 > 233c8096dcdcb9ca $$$$ 165416 ROtclserve11150011352D 0 0.00000 0.000001114390 22 22 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 3 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165416 > CCSC1=C(C=C(C#N)C(=N1)N)C#N > 052d3f1e220ea43a $$$$ 165417 ROtclserve11150011352D 0 0.00000 0.000001114391 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 165417 > NC1=NC(=C(C=C1C#N)C#N)CC2=CC=CC=C2 > 52f0fe2e8bcf28a8 $$$$ 165418 ROtclserve11150011352D 0 0.00000 0.000001114404 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 165418 > 36926-81-5 > COC1=C(C=C(C#N)C(=N1)N)C#N > 4615c369dda32b6a $$$$ 165419 ROtclserve11150011352D 0 0.00000 0.000001114405 19 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 13 3 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 165419 > NC(=O)C1=C(O)N=C(N)C(=C1)C#N > 8f03dc37275c06a1 $$$$ 165420 ROtclserve11150011352D 0 0.00000 0.000001114409 34 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 165420 > CCOC(=O)C1=C(NN=C(C)C)N=C(SC)N=C1 > bcc0d21b2a3f92c0 $$$$ 165421 ROtclserve11150011352D 0 0.00000 0.000001114419 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 1 5 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 165421 > CCOC(=O)C1=C(NC2=C(Br)C=CC=C2)N=C(O)N=C1 > 9b2e3d0250b34c33 $$$$ 165422 ROtclserve11150011352D 0 0.00000 0.000001114429 63 66 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 24 32 1 0 0 0 0 22 30 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 35 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 8 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 19 52 1 0 0 0 0 23 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 34 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 M END > 165422 > CCOC(=O)C1=CN([Hg]N2C=C(C(=O)OCC)C(=NC2=O)NC3=C(Cl)C=CC=C3)C(=O)N=C1NC4=C(Cl)C=CC=C4 > a862fec8f055143a $$$$ 165423 ROtclserve11150011352D 0 0.00000 0.000001114450 24 25 0 0 0 0 0 0 0 0 1 V2000 5.3147 2.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 1.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 1.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.3988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.9920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 -2.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 -2.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -2.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 13 17 1 0 0 0 0 6 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 165423 > 2627-53-4 > CSC1=NC(=CC(=N1)C2=CC=CS2)C(F)(F)F > 6a8b0f4c1efa37dc $$$$ 165424 ROtclserve11150011352D 0 0.00000 0.000001114458 22 23 0 0 0 0 0 0 0 0 1 V2000 5.3147 2.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 1.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 1.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.9920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -1.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -2.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 12 16 1 0 0 0 0 6 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 165424 > 396-63-4 > NC1=NC(=CC(=N1)C2=CC=CS2)C(F)(F)F > f824b8580f58046f $$$$ 165425 ROtclserve11150011352D 0 0.00000 0.000001114462 41 43 0 0 0 0 0 0 0 0 1 V2000 4.9889 3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 0.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -2.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -3.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 -4.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -4.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8819 -3.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 10 26 2 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 165425 > CCOC(=O)C1=C(O)N=C(SCCN2C(=O)C3=C(C=CC=C3)C2=O)N=C1 > 23a852a74e38de4e $$$$ 165426 ROtclserve11150011352D 0 0.00000 0.000001114486 63 66 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 24 32 1 0 0 0 0 22 30 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 10 15 1 0 0 0 0 36 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 8 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 19 52 1 0 0 0 0 23 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 34 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 M END > 165426 > CCOC(=O)C1=CN([Hg]N2C=C(C(=O)OCC)C(=NC2=O)NC3=C(Br)C=CC=C3)C(=O)N=C1NC4=C(Br)C=CC=C4 > 2e5338c47b3862b1 $$$$ 165427 ROtclserve11150011352D 0 0.00000 0.000001114501 32 33 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 165427 > CCOC(=O)C1=C(NC2=C(Cl)C=CC=C2)N=C(O)N=C1 > 07132df46383f7d7 $$$$ 165428 ROtclserve11150011352D 0 0.00000 0.000001114514 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 165428 > CCOC(=O)C1=C(NC2=C(C=CC=C2)C(F)(F)F)C=C(C)C=C1 > 74bb744867d90d85 $$$$ 165429 ROtclserve11150011352D 0 0.00000 0.000001114523 39 40 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 -0.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -0.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7619 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3819 -2.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7619 -1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2249 -1.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4519 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2988 -2.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 16 21 1 0 0 0 0 13 22 2 0 0 0 0 10 23 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 165429 > COC(=O)[CH](C)NS(=O)(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O > 1f026ca854d908ce $$$$ 165430 ROtclserve11150011352D 0 0.00000 0.000001114548 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 165430 > CSC1=NC(=C(C=N1)C(O)=O)NC2=CC=C(Cl)C=C2 > 5d98df14c0ffb6d7 $$$$ 165431 ROtclserve11150011352D 0 0.00000 0.000001114557 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 165431 > CCOC(=O)CC1=C(N)N=C(SC)N=C1 > 8f4141bade81183e $$$$ 165432 ROtclserve11150011352D 0 0.00000 0.000001114582 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 165432 > CSC1=NC(=C(C=N1)C(N)=O)NC2=CC=CC=C2 > 5448a3f23c4d4b33 $$$$ 165433 ROtclserve11150011352D 0 0.00000 0.000001114587 19 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 165433 > OC1=C(CC=C)C=NC(=N1)S > b9c452b628217c6c $$$$ 165434 ROtclserve11150011352D 0 0.00000 0.000001114596 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 3 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 165434 > 80420-96-8 > NC(=O)C(=CNC1=CC=CC=C1)C#N > 6df73c20f2d80ca4 $$$$ 165435 ROtclserve11150011352D 0 0.00000 0.000001114598 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 4 19 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 165435 > CC(=O)NNC1=CC=NC(=N1)SCC2=CC=CC=C2 > 6277cd65f4922bb5 $$$$ 165436 ROtclserve11150011352D 0 0.00000 0.000001114615 35 36 0 0 0 0 0 0 0 0 1 V2000 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 165436 > CCC=NNC1=CC=NC(=N1)SCC2=CC=CC=C2 > 13e5865c66ba2f96 $$$$ 165437 ROtclserve11150011352D 0 0.00000 0.000001114623 41 42 0 0 0 0 0 0 0 0 1 V2000 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 2 0 0 0 0 7 20 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 165437 > CC(C)CC=NNC1=CC=NC(=N1)SCC2=CC=CC=C2 > be7ce3b57c36007e $$$$ 165438 ROtclserve11150011352D 0 0.00000 0.000001114624 38 39 0 0 0 0 0 0 0 0 1 V2000 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 2 0 0 0 0 7 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 165438 > CCCC=NNC1=CC=NC(=N1)SCC2=CC=CC=C2 > 20da38d83414e0b6 $$$$ 165439 ROtclserve11150011352D 0 0.00000 0.000001114628 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 1 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 165439 > C1CCC(CC1)=NNC2=NC(=NC=C2)SCC3=CC=CC=C3 > 9800b4cc4179428f $$$$ 165440 ROtclserve11150011352D 0 0.00000 0.000001114637 31 31 0 0 0 0 0 0 0 0 1 V2000 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 165440 > CCOC(=O)C1=C(NCC=C)N=C(C)N=C1 > 909fa546b4ca82ca $$$$ 165441 ROtclserve11150011352D 0 0.00000 0.000001114646 33 34 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7619 -0.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0719 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -1.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3695 -1.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 -2.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 13 20 2 0 0 0 0 10 21 2 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 165441 > OC(=O)CNS(=O)(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O > 6e01b60f471cda56 $$$$ 165442 ROtclserve11150011352D 0 0.00000 0.000001114654 32 32 0 0 0 0 0 0 0 0 1 V2000 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 165442 > CCOC(=O)C1=C(N=C(SC)N=C1)C(=O)OCC > 39d8c98c763969e2 $$$$ 165443 ROtclserve11150011352D 0 0.00000 0.000001114663 36 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 165443 > ClC1=C(NC2=CC=NC(=N2)SCC3=CC=CC=C3)C=CC=C1 > c292b2b7bf030315 $$$$ 165444 ROtclserve11150011352D 0 0.00000 0.000001114683 27 29 0 0 0 0 0 0 0 0 1 V2000 5.8550 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 4 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 165444 > CC1=NC2=C(C=N1)C(=O)N(N2)C3=CC=C(Br)C=C3 > 71a4ab5bb4e18c65 $$$$ 165445 ROtclserve11150011352D 0 0.00000 0.000001114685 85 90 0 0 0 0 0 0 0 0 1 V2000 5.0611 2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 0.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 0.6913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3564 0.1035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1654 0.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 1.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8564 1.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2686 2.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 3.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 4.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 5.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 5.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0265 3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 4.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0210 3.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 3.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6033 3.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0100 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4223 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -0.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8205 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 -2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -3.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -3.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -5.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -5.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -5.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -5.8965 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 1.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 3.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 4.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 6.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 6.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 5.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 2.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 4.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9677 4.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6266 2.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6744 1.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0633 1.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -1.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9965 -2.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2235 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3765 -1.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4220 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2190 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -6.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -5.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -4.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -3.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 2 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 42 47 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 40 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 49 81 1 0 0 0 0 50 82 1 0 0 0 0 51 83 1 0 0 0 0 52 84 1 0 0 0 0 53 85 1 0 0 0 0 M END > 165445 > CCOC(=O)C1=CN([CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]2OC(=O)C5=CC=CC=C5)C(=O)N=C1NC6=C(Br)C=CC=C6 > d54ef70611c4fdf9 $$$$ 165446 ROtclserve11150011352D 0 0.00000 0.000001114710 33 34 0 0 0 0 0 0 0 0 1 V2000 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 2 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 165446 > 6203-96-9 > C=CCNC1=CC=NC(=N1)SCC2=CC=CC=C2 > 1bb67a82c0bf223f $$$$ 165447 ROtclserve11150011352D 0 0.00000 0.000001114715 72 76 0 0 0 0 0 0 0 0 1 V2000 5.0611 1.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -0.3087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3564 -0.8965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1654 -0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8564 0.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2686 1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 2.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 1.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0265 2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0210 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6033 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0100 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4223 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -1.8965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -1.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -3.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8205 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -4.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 1.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 4.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 5.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 5.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 3.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 2.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 1.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 3.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9677 3.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6266 1.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6744 0.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0633 0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 -2.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -4.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -4.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8205 -4.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3574 -3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 5 30 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 2 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 31 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 M END > 165447 > C=CCC1=CN([CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]2OC(=O)C5=CC=CC=C5)C(=S)NC1=O > ba1259d40af07b90 $$$$ 165448 ROtclserve11150011352D 0 0.00000 0.000001114737 20 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 165448 > 79005-58-6 > NC1=NC(=CC=N1)OCC=C > 62d7ec1b713c0412 $$$$ 165449 ROtclserve11150011352D 0 0.00000 0.000001114761 34 37 0 0 0 0 0 0 0 0 1 V2000 3.9890 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -3.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -4.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -4.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.0888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 1.0024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 2.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 3.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 4.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 4.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -2.7111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -4.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -5.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 2.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 1.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 3.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 5.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 4.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 3.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 0.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -2.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -4.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 18 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 165449 > C(SN1C=NC2=NC3=C(C=CC=C3)C2=C1)C4=CC=CC=C4 > 066982551453384e $$$$ 165450 ROtclserve11150011352D 0 0.00000 0.000001114777 72 76 0 0 0 0 0 0 0 0 1 V2000 5.0611 1.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -0.3087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3564 -0.8965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1654 -0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8564 0.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2686 1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 2.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 1.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0265 2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0210 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6033 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0100 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4223 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -1.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -1.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -3.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8205 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -4.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 1.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 4.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 5.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 5.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 3.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 2.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 1.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 3.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9677 3.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6266 1.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6744 0.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0633 0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 -2.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -4.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -4.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8205 -4.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3574 -3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 28 31 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 2 0 0 0 0 2 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 31 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 M END > 165450 > C=CCC1=CN([CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]2OC(=O)C5=CC=CC=C5)C(=O)NC1=O > a2acbd71eab57be7 $$$$ 165451 ROtclserve11150011352D 0 0.00000 0.000001114800 35 36 0 0 0 0 0 0 0 0 1 V2000 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 165451 > CC(C)=NNC1=CC=NC(=N1)SCC2=CC=CC=C2 > c8b1655cff4a031e $$$$ 165452 ROtclserve11150011352D 0 0.00000 0.000001114814 85 90 0 0 0 0 0 0 0 0 1 V2000 5.0611 2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 0.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 0.6913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3564 0.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1654 0.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 1.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8564 1.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2686 2.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 3.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 4.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 5.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 5.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0265 3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 4.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0210 3.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 3.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6033 3.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0100 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4223 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -0.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8205 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 -2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 -3.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -3.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -5.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -5.8965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -5.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -5.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 1.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 3.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 4.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 6.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 6.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 5.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 2.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 4.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9677 4.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6266 2.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6744 1.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0633 1.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -1.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9965 -2.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2235 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3765 -1.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4220 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2190 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -6.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -5.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -4.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -3.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 41 47 1 0 0 0 0 2 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 40 76 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 46 79 1 0 0 0 0 47 80 1 0 0 0 0 49 81 1 0 0 0 0 50 82 1 0 0 0 0 51 83 1 0 0 0 0 52 84 1 0 0 0 0 53 85 1 0 0 0 0 M END > 165452 > CCOC(=O)C1=CN([CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]2OC(=O)C5=CC=CC=C5)C(=O)N=C1NC6=C(Cl)C=CC=C6 > e33fc46ddff563ec $$$$ 165453 ROtclserve11150011352D 0 0.00000 0.000001114838 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 165453 > 6204-07-5 > CSC1=NC(=CC=N1)NCC=C > 42cafbf28e02bff1 $$$$ 165454 ROtclserve11150011352D 0 0.00000 0.000001114863 23 23 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 8 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 165454 > CCOC(=O)C1=C(O)N=C(N=C1)C(Cl)(Cl)Cl > ad2936741480d3d7 $$$$ 165455 ROtclserve11150011352D 0 0.00000 0.000001114869 21 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 165455 > 6254-30-4 > NC1=NC(=CC=N1)NCC=C > 6e566f61e1d9d938 $$$$ 165456 ROtclserve11150011352D 0 0.00000 0.000001114888 23 24 0 0 0 0 0 0 0 0 1 V2000 5.3147 2.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 1.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 1.6012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.9920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -1.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -2.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 12 16 1 0 0 0 0 6 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 165456 > CC1=NC(=CC(=N1)C2=CC=CS2)C(F)(F)F > da35997138dd1421 $$$$ 165457 ROtclserve11150011352D 0 0.00000 0.000001114892 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 165457 > 6380-99-0 > NC1=NC(=CC=N1)SCC=C > 4c0cd8c6f0599651 $$$$ 165458 ROtclserve11150011352D 0 0.00000 0.000001114902 19 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 165458 > OC1=NC(=C(CC=C)C=N1)O > c27b5af1db4b8c3d $$$$ 165459 ROtclserve11150011352D 0 0.00000 0.000001114913 60 63 0 0 0 0 0 0 0 0 1 V2000 4.5322 0.2901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5322 0.2901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8412 -0.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -1.2487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2232 -0.6610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2721 -0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 1.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 3.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 0.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 1.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6858 1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6804 1.3855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2791 2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -2.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 -2.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -3.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 -4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4963 -4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -5.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 0.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 0.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -1.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -0.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -0.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 3.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 5.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 1.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 1.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7391 0.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3502 0.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6435 2.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0324 3.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -2.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -4.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -3.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -4.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -4.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4963 -4.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0332 -3.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 28 31 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 2 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 31 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > 165459 > O[CH]1[CH](OC(=O)C2=CC=C(Cl)C=C2)[CH](COC(=O)C3=CC=C(Cl)C=C3)O[CH]1N4C=C(CC=C)C(=O)NC4=O > c4960e279d43f8ca $$$$ 165460 ROtclserve11150011352D 0 0.00000 0.000001114938 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 165460 > CC(=C)CC1=C(O)N=C(SCC2=CC=CC=C2)N=C1 > c3a51878ba25cb23 $$$$ 165461 ROtclserve11150011352D 0 0.00000 0.000001114953 25 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 165461 > CSC1=NC(=C(C=N1)C(O)=O)OCC=C > 778f7c83b50819b1 $$$$ 165462 ROtclserve11150011352D 0 0.00000 0.000001114978 19 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 165462 > 31170-22-6 > OC1=CC=NC(=N1)SCC=C > 54d16700634f0335 $$$$ 165463 ROtclserve11150011352D 0 0.00000 0.000001114996 45 45 0 0 0 0 0 0 0 0 1 V2000 3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7287 1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 7 17 2 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 165463 > CCOC(=O)C(NC(=O)NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC > 194bfd7018aae050 $$$$ 165464 ROtclserve11150011352D 0 0.00000 0.000001115021 19 20 0 0 0 0 0 0 0 0 1 V2000 7.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 165464 > C[CH]1CN2C=CC(=O)N=C2S1 > 3591c0ed97c042bd $$$$ 165465 ROtclserve11150011352D 0 0.00000 0.000001115027 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 165465 > 713-42-8 > OC1=C(CC=C)C=NC(=N1)C(F)(F)F > e5bd5557844ef2f2 $$$$ 165466 ROtclserve11150011352D 0 0.00000 0.000001115035 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 165466 > CSC1=NC(=C(CC(C)=C)C=N1)O > 891f952dbd701e63 $$$$ 165467 ROtclserve11150011352D 0 0.00000 0.000001115058 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 165467 > CCC1=NC(=CC=N1)O > 5620a91d1ecca407 $$$$ 165468 ROtclserve11150011352D 0 0.00000 0.000001115063 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 165468 > 6146-23-2 > O=C1C=CN=CN1CC2=CC=CC=C2 > 1033d32034f15100 $$$$ 165469 ROtclserve11150011352D 0 0.00000 0.000001115072 24 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 4 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 165469 > 58178-23-7 > CCOC(=O)NC(C(N)=O)C(N)=O > e71f265e3af4914b $$$$ 165470 ROtclserve11150011352D 0 0.00000 0.000001115083 25 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 165470 > CCSC1=C(C=C(C(N)=O)C(=N1)N)C#N > 1db8a8577df1f5d5 $$$$ 165471 ROtclserve11150011352D 0 0.00000 0.000001115087 32 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 165471 > NC(=O)C1=CC(=C(SCC2=CC=CC=C2)N=C1N)C#N > f32dcf2be402c0ff $$$$ 165472 ROtclserve11150011352D 0 0.00000 0.000001115098 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165472 > CCOC(=O)C1=CC=C(O)N=C1 > a2256f5a8ec67c83 $$$$ 165473 ROtclserve11150011352D 0 0.00000 0.000001115108 19 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 165473 > 25855-26-9 > C=CCN1C=CC(=O)NC1=O > d4e33672a0e61fae $$$$ 165474 ROtclserve11150011352D 0 0.00000 0.000001115119 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 165474 > 6204-03-1 > C=CCOC1=NC(=O)N(CC=C)C=C1 > c663affd611cf122 $$$$ 165475 ROtclserve11150011352D 0 0.00000 0.000001115126 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 165475 > 40864-08-2 > C(OC1=CC=CC=N1)C2=CC=CC=C2 > ab804412aaa3d5f9 $$$$ 165476 ROtclserve11150011352D 0 0.00000 0.000001115147 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 165476 > COC1=NC(=NC=C1)SCC2=CC=CC=C2 > db33a03197a5c8a8 $$$$ 165477 ROtclserve11150011352D 0 0.00000 0.000001115167 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165477 > 18617-50-0 > CCOC(=O)C1=CC=C(O)N=C1 > a2256f5a8ec67c83 $$$$ 165478 ROtclserve11150011352D 0 0.00000 0.000001115177 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165478 > CCOC(=O)C1=CC=C(O)N=C1 > a2256f5a8ec67c83 $$$$ 165479 ROtclserve11150011352D 0 0.00000 0.000001115187 23 23 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M CHG 2 9 -1 10 1 M END > 165479 > CC=CCOC1=CC=[N+]([O-])C=C1 > e3b335cd86951eb4 $$$$ 165480 ROtclserve11150011352D 0 0.00000 0.000001115209 20 20 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M CHG 2 8 -1 9 1 M END > 165480 > 6068-92-4 > [O-][N+]1=CC=C(OCC=C)C=C1 > 2060474aa1124da4 $$$$ 165481 ROtclserve11150011352D 0 0.00000 0.000001115224 20 20 0 0 0 0 0 0 0 0 2 V2000 3.7321 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165481 > 31594-45-3 > CCOC1=CC=C(C=N1)[N+]([O-])=O > d79bc874d9737690 $$$$ 165482 ROtclserve11150011352D 0 0.00000 0.000001115234 20 20 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 165482 > 66336-02-5 > CCN1C=C(C=CC1=O)[N+]([O-])=O > 14fd0d2d271a4d58 $$$$ 165483 ROtclserve11150011352D 0 0.00000 0.000001115240 17 17 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165483 > 32896-90-5 > CN1C=C(C=CC1=O)[N+]([O-])=O > 6b7d5abeaf2b4043 $$$$ 165484 ROtclserve11150011352D 0 0.00000 0.000001115241 34 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 12 18 1 0 0 0 0 2 19 1 0 0 0 0 18 19 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 165484 > 24903-84-2 > CCOC(=O)C1=CN(CC2=CC=CC=C2)C(=O)C=C1 > e58f95fa86f7cb2b $$$$ 165485 ROtclserve11150011352D 0 0.00000 0.000001115252 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 165485 > 74925-37-4 > CCOC(=O)C1=CC=C(OC)N=C1 > 8e697931e9a083fa $$$$ 165486 ROtclserve11150011352D 0 0.00000 0.000001115272 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 165486 > 24903-83-1 > CCOC(=O)C1=CN(C(C)C)C(=O)C=C1 > 857978d63ef3f4f4 $$$$ 165487 ROtclserve11150011352D 0 0.00000 0.000001115282 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 165487 > 10561-91-8 > CCOC(=O)C1=CN(C)C(=O)C=C1 > d8049d9692cd6d5f $$$$ 165488 ROtclserve11150011352D 0 0.00000 0.000001115287 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4921 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.3261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9511 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 165488 > 21823-24-5 > CCOC(=O)[CH]1NC(=O)N(C)C1=O > 842e33e52481fc5e $$$$ 165489 ROtclserve11150011352D 0 0.00000 0.000001115312 26 27 0 0 0 0 0 0 0 0 2 V2000 2.8660 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165489 > 2683-66-1 > [O-][N+]1=CC=C(OCC2=CC=CC=C2)C=C1 > 9d51140c2a43884d $$$$ 165490 ROtclserve11150011352D 0 0.00000 0.000001115326 26 26 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 165490 > 14273-42-8 > CCOC(=O)CC1=C(O)N=C(C)N=C1 > 4f419b85099d808b $$$$ 165491 ROtclserve11150011352D 0 0.00000 0.000001115351 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 165491 > CSC1=NC(=CC=N1)NN=C2CCCCC2 > 87f499e81287b6dc $$$$ 165492 ROtclserve11150011352D 0 0.00000 0.000001115359 14 14 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165492 > 93179-47-6 > OC1=CC=C(C=N1)[N+]([O-])=O > 942e3e6c70d5428c $$$$ 165493 ROtclserve11150011352D 0 0.00000 0.000001115360 25 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 165493 > CSC1=NC(=C(COC(C)=O)C=N1)N > 983824d77e993540 $$$$ 165494 ROtclserve11150011352D 0 0.00000 0.000001115379 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 165494 > CCSC1=NC(=C(C=N1)C(N)=O)N > 3dcb92dc907709a2 $$$$ 165495 ROtclserve11150011352D 0 0.00000 0.000001115383 14 14 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165495 > OC1=CC=C(C=N1)[N+]([O-])=O > 942e3e6c70d5428c $$$$ 165496 ROtclserve11150011352D 0 0.00000 0.000001115384 14 14 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165496 > OC1=CC=C(C=N1)[N+]([O-])=O > 942e3e6c70d5428c $$$$ 165497 ROtclserve11150011352D 0 0.00000 0.000001115385 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165497 > CCOC(=O)C1=CC=C(O)N=C1 > a2256f5a8ec67c83 $$$$ 165498 ROtclserve11150011352D 0 0.00000 0.000001115395 30 31 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 165498 > NC1=NC(=C(NC(=O)NC2=CC=CC=C2)C(=N1)O)O > 44893c838c9b92e3 $$$$ 165499 ROtclserve11150011352D 0 0.00000 0.000001115397 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 165499 > CCCC=NNC1=CC=NC(=N1)SC > 909e367b04d834b6 $$$$ 165500 ROtclserve11150011352D 0 0.00000 0.000001115422 18 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 165500 > 42310-45-2 > NC1=NC(=C(CO)C=N1)N > d6edd43868fa4f07 $$$$ 165501 ROtclserve11150011352D 0 0.00000 0.000001115427 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 165501 > NC(=O)C1=CC(=C(N)N=C1N)C(N)=O > c596812d7fa3344f $$$$ 165502 ROtclserve11150011352D 0 0.00000 0.000001115431 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 165502 > 14331-50-1 > CCC1=NC(=CC=N1)O > 5620a91d1ecca407 $$$$ 165503 ROtclserve11150011352D 0 0.00000 0.000001115436 36 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 1 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 6 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 165503 > 2815-51-2 > C(C1=CC=CC=C1)C2=CN=CC(=N2)CC3=CC=CC=C3 > c26abb48833b9432 $$$$ 165504 ROtclserve11150011352D 0 0.00000 0.000001115454 27 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 165504 > CSC1=NC(=C(C=N1)C(N)=O)N=C(C)C > 842bb87a405c2676 $$$$ 165505 ROtclserve11150011352D 0 0.00000 0.000001115459 27 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 16 17 3 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 165505 > NC1=C(C=NC(=N1)SCC2=CC=CC=C2)C#N > 032ddd77981faa11 $$$$ 165506 ROtclserve11150011352D 0 0.00000 0.000001115473 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 165506 > NC(=O)C(NC(=O)NC1=CC=CC=C1)C(N)=O > 3529a31e287fc72c $$$$ 165507 ROtclserve11150011352D 0 0.00000 0.000001115485 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 3 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165507 > 89977-58-2 > COC1=NC(=C(C=C1C#N)C(N)=O)N > afd00c56cf43a71e $$$$ 165508 ROtclserve11150011352D 0 0.00000 0.000001115489 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 165508 > C=CCOC1=CC=C(OCC=C)N=N1 > 39a1f3e9222f25b2 $$$$ 165509 ROtclserve11150011352D 0 0.00000 0.000001115505 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 165509 > 2908-73-8 > CC1=NC(=C(CS(O)(=O)=O)C=N1)N > ae3ef3194ae5efe2 $$$$ 165510 ROtclserve11150011352D 0 0.00000 0.000001115518 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 165510 > 2226-86-0 > CCOC(=O)C1=C(C)N=C(C)N=C1 > dfa31fe78f962a0b $$$$ 165511 ROtclserve11150011352D 0 0.00000 0.000001115528 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165511 > 57401-76-0 > CCOC(=O)C1=CN=C(N)N=C1 > f7c6427d908eda5b $$$$ 165512 ROtclserve11150011352D 0 0.00000 0.000001115533 38 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 1 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165512 > 84289-48-5 > C(OC1=NC(=NC=C1)SCC2=CC=CC=C2)C3=CC=CC=C3 > 5409b425f562c5bb $$$$ 165513 ROtclserve11150011352D 0 0.00000 0.000001115540 25 26 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 1.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -2.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -2.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 -1.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 165513 > 1901-54-8 > CN1NC(=N)C2=C1N=C(N)C(=C2)C(N)=O > e60141b698a7cbf8 $$$$ 165514 ROtclserve11150011352D 0 0.00000 0.000001115542 13 13 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > 165514 > CC1=NC(=CC=N1)Cl > 2cdee9a977afea83 $$$$ 165515 ROtclserve11150011352D 0 0.00000 0.000001115543 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 165515 > 6146-21-0 > O=C1C=CN(CC2=CC=CC=C2)C=N1 > d87af32729ae25c4 $$$$ 165516 ROtclserve11150011352D 0 0.00000 0.000001115552 19 20 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.7855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 1.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 165516 > 1901-68-4 > NC1=NC2=C(C=C1C#N)C(=N)NN2 > fec8d886b075f748 $$$$ 165517 ROtclserve11150011352D 0 0.00000 0.000001115554 15 15 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9511 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 165517 > 89033-45-4 > NC(=O)[CH]1NC(=O)NC1=O > 8077bad96cf0a494 $$$$ 165518 ROtclserve11150011352D 0 0.00000 0.000001115559 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 165518 > 5751-20-2 > CSC1=NC(=CC=N1)O > 644c867f83e6645f $$$$ 165519 ROtclserve11150011352D 0 0.00000 0.000001115561 38 39 0 0 0 0 0 0 0 0 1 V2000 6.5856 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.3773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 2.5797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.7137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0413 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6236 2.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -0.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 0.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 0.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 2.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 2.2337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 1.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 3.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9880 2.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 165519 > 15233-41-7 > C[CH]1[CH](CCO)SCN1CC2=C(N)N=C(C)N=C2 > 9de1e300a8b9f4a8 $$$$ 165520 ROtclserve11150011352D 0 0.00000 0.000001115586 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > 165520 > CSC1=NC(=C(C=N1)C(O)=O)O > 6f703022e7fb292b $$$$ 165521 ROtclserve11150011352D 0 0.00000 0.000001115590 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > 165521 > 15864-85-4 > OC(=O)C1=CC=C(O)N=C1 > ed486777dd89230d $$$$ 165522 ROtclserve11150011352D 0 0.00000 0.000001115592 16 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 165522 > 75776-47-5 > NC1=CC(=C(C=N1)C#N)N > 69731435ec518407 $$$$ 165523 ROtclserve11150011352D 0 0.00000 0.000001115594 22 23 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.7855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 1.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -1.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 -1.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 10 11 3 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 165523 > 1901-69-5 > CN1NC(=N)C2=C1N=C(N)C(=C2)C#N > 3b588438b5281eb2 $$$$ 165524 ROtclserve11150011352D 0 0.00000 0.000001115596 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 2 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165524 > CC1=NC(=O)C=CN1CC2=CC=CC=C2 > d6866c2e3745749a $$$$ 165525 ROtclserve11150011352D 0 0.00000 0.000001115608 29 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 165525 > CCOC(=O)C(NC(N)=O)C(=O)OCC > d694ef5e61d42fd1 $$$$ 165526 ROtclserve11150011352D 0 0.00000 0.000001115626 30 31 0 0 0 0 0 0 0 0 1 V2000 2.3222 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 0.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.5469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2202 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 165526 > CCOC(=O)[CH]1NC(=O)N(C1=O)C2=CC=CC=C2 > 130494deec43c01e $$$$ 165527 ROtclserve11150011352D 0 0.00000 0.000001115651 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 165527 > 4928-87-4 > OC(=O)C1=NC=NN1 > a52ded986758cdeb $$$$ 165528 ROtclserve11150011352D 0 0.00000 0.000001115653 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 3 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 165528 > 51768-01-5 > NC1=C(C=C(C#N)C(=N1)Cl)C#N > 706d9394eda0dff3 $$$$ 165529 ROtclserve11150011352D 0 0.00000 0.000001115654 19 19 0 0 0 0 0 0 0 0 2 V2000 3.7321 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165529 > 13207-98-2 > CCOC1=NC=C(C=N1)[N+]([O-])=O > 3ea633d3f9bbe144 $$$$ 165530 ROtclserve11150011352D 0 0.00000 0.000001115659 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 165530 > 4214-62-4 > O=C1N=CC=CN1CC2=CC=CC=C2 > d479fb982f471c73 $$$$ 165531 ROtclserve11150011352D 0 0.00000 0.000001115670 12 12 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 165531 > OCC1=NC=NN1 > 77fc47aa7fa63bf4 $$$$ 165532 ROtclserve11150011352D 0 0.00000 0.000001115675 31 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 165532 > 6065-35-6 > CCC[CH](O)[CH](C=C)C(=O)OCC > 7e0fa020ba26f3a8 $$$$ 165533 ROtclserve11150011352D 0 0.00000 0.000001115680 22 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 165533 > 1116-51-4 > CCOC(=O)C=C(CBr)OC > 406aec742943633e $$$$ 165534 ROtclserve11150011352D 0 0.00000 0.000001115702 22 21 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 165534 > 22157-27-3 > CCOC(=O)C=C(C)OC > 5557154ff6774c63 $$$$ 165535 ROtclserve11150011352D 0 0.00000 0.000001115707 28 27 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 165535 > 6065-33-4 > CCOC(=O)C=CC[CH](O)CC > 55c13124471ab550 $$$$ 165536 ROtclserve11150011352D 0 0.00000 0.000001115714 35 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 165536 > 21823-91-6 > CCNC(=O)NC(C(=O)OCC)C(=O)OCC > 65e0066e7ff86c88 $$$$ 165537 ROtclserve11150011352D 0 0.00000 0.000001115732 32 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 165537 > 21823-90-5 > CCOC(=O)C(NC(=O)NC)C(=O)OCC > 77c6bcb5ef2123ab $$$$ 165538 ROtclserve11150011352D 0 0.00000 0.000001115742 41 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 165538 > 21823-92-7 > CCCCNC(=O)NC(C(=O)OCC)C(=O)OCC > 9fe0461ad9ca9256 $$$$ 165539 ROtclserve11150011352D 0 0.00000 0.000001115761 24 26 0 0 0 0 0 0 0 0 1 V2000 6.7889 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -0.3947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -1.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7889 -2.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 1.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 1.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 -0.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 -2.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -2.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 -1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 165539 > 1901-65-1 > CN1NC(=N)C2=C1N=C3N=CN=C(O)C3=C2 > b3256bb401d2e3fe $$$$ 165540 ROtclserve11150011352D 0 0.00000 0.000001115762 24 25 0 0 0 0 0 0 0 0 1 V2000 6.3465 -1.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.3739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -2.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > 165540 > 92221-83-5 > CS(=O)(=O)C1=NC2=NC(=NC(=C2C=C1C#N)O)O > 76c180438c336a7a $$$$ 165541 ROtclserve11150011352D 0 0.00000 0.000001115767 15 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 3 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 165541 > 78473-10-6 > NC1=NC=C(C=C1C#N)C#N > 270dfe4c5567de0a $$$$ 165542 ROtclserve11150011352D 0 0.00000 0.000001115768 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 165542 > 31408-09-0 > CN1C(=O)NC(=C(C)C1=O)C > a83a63e5b8164212 $$$$ 165543 ROtclserve11150011352D 0 0.00000 0.000001115769 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 165543 > NC(=O)NN=C1OCCC(=C1)O > 8008a6613f3a96b1 $$$$ 165544 ROtclserve11150011352D 0 0.00000 0.000001115771 21 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2723 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -2.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 11 12 3 0 0 0 0 9 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 165544 > 92442-93-8 > CSC1=NC2=NC=NC(=C2C=C1C#N)O > e254331e122d5a71 $$$$ 165545 ROtclserve11150011352D 0 0.00000 0.000001115772 28 30 0 0 0 0 0 0 0 0 1 V2000 9.8101 2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4995 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5210 1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2103 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 1.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2103 -1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7939 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5210 -2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9135 0.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1069 1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 1.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9317 -2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7136 -2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1103 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 5 15 1 0 0 0 0 13 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 2 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 165545 > CN1N=C(NC=O)C2=C1N=C3C=C(O)N=C(O)C3=C2 > e6bd3da9c82d430f $$$$ 165546 ROtclserve11150011352D 0 0.00000 0.000001115774 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 165546 > 24903-74-0 > CCN1C(=O)C=CN=C1C > 870316fbfba680b0 $$$$ 165547 ROtclserve11150011352D 0 0.00000 0.000001115776 23 23 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 165547 > CNC(=O)NC1=C(O)N=C(N)N=C1O > 8de6aad5f765582d $$$$ 165548 ROtclserve11150011352D 0 0.00000 0.000001115777 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 165548 > CNC(=O)C1=C(N)N=C(SC)N=C1 > 8358bf76b7a6ff50 $$$$ 165549 ROtclserve11150011352D 0 0.00000 0.000001115781 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 165549 > CCOC(=O)C1=C(OC2=C(F)C=CC=C2)N=C(SC)N=C1 > a269ac1061aadbd1 $$$$ 165550 ROtclserve11150011352D 0 0.00000 0.000001115806 38 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 1 5 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165550 > CCOC(=O)C1=C(NC2=C(Br)C=CC=C2)N=C(OCC)N=C1 > 8157b9983372330f $$$$ 165551 ROtclserve11150011352D 0 0.00000 0.000001115815 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 165551 > 6203-92-5 > CSC1=NC(=CC=N1)OCC=C > f0a3033b814222b3 $$$$ 165552 ROtclserve11150011352D 0 0.00000 0.000001115840 20 21 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.7553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 165552 > CSC1=NC2=C(C=N1)C(=NN2C)Cl > fcbf3ad132b0ed98 $$$$ 165553 ROtclserve11150011352D 0 0.00000 0.000001115842 36 37 0 0 0 0 0 0 0 0 1 V2000 5.3692 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 2.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3122 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0032 1.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 0.9571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7431 0.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -1.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -3.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 -3.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -3.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 -2.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 3.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 1.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 1.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 1.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 3.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 2 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 165553 > 59240-49-2 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C(CC=C)C(=O)NC2=O > 63c10aaec9b582ae $$$$ 165554 ROtclserve11150011352D 0 0.00000 0.000001115867 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 165554 > 13208-17-8 > COC1=NC=CC(=N1)SC > 859899a352066acb $$$$ 165555 ROtclserve11150011352D 0 0.00000 0.000001115871 22 22 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M CHG 2 9 -1 10 1 M END > 165555 > 65478-62-8 > CC(=O)NC1=CC=C(C)C=[N+]1[O-] > d50c51a2a815604d $$$$ 165556 ROtclserve11150011352D 0 0.00000 0.000001115873 30 32 0 0 0 0 0 0 0 0 1 V2000 5.8550 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2479 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 165556 > CC1=NC2=C(C=N1)C(=O)N(N2)C3=CC=C(C=C3)C(O)=O > 47570602f58eb281 $$$$ 165557 ROtclserve11150011352D 0 0.00000 0.000001115875 14 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > 165557 > 931-63-5 > COC1=NC=CC=N1 > 80ee26e587660912 $$$$ 165558 ROtclserve11150011352D 0 0.00000 0.000001115876 56 56 0 0 0 0 0 0 0 0 1 V2000 8.7768 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -3.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5369 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0010 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4029 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6725 -3.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -3.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5222 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -1.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -2.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -3.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -3.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -2.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -2.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -4.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -3.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -3.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9123 -2.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6559 -1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3110 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5379 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6910 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9229 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5244 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3470 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7455 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0569 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6583 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4810 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8795 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9398 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 2 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 165558 > CCCCC[CH](O)C=C[CH]1CC(=O)C=C1CCCCCCC(O)=O > d4365d8f74d6c2b8 $$$$ 165559 ROtclserve11150011352D 0 0.00000 0.000001115897 59 59 0 0 0 0 0 0 0 0 1 V2000 6.3395 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 -2.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0369 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -3.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0010 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 0.6739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4029 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2970 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -2.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0369 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -3.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -3.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -1.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -2.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -3.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5222 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6309 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -2.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -2.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -4.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -3.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -3.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3110 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5379 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6910 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9229 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5244 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3470 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7455 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0569 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6583 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4810 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8795 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9398 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7577 -2.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9721 -3.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6433 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 13 1 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 20 22 1 0 0 0 0 24 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 165559 > 745-65-3 > CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O > 53dbfdc4ec135814 $$$$ 165560 ROtclserve11150011352D 0 0.00000 0.000001115921 57 57 0 0 0 0 0 0 0 0 1 V2000 8.7768 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 -2.4139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0369 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -3.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0010 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1350 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 0.6739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4029 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2970 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -2.4139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0369 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6309 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1626 -3.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -3.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -3.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -2.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -2.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -4.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -3.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -3.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3110 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5379 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6910 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9229 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5244 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3470 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7455 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0569 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6583 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4810 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8795 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9398 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7577 -2.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9721 -3.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6433 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 13 1 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 20 22 1 0 0 0 0 24 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 165560 > 363-24-6 > CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CC=CCCCC(O)=O > d78b5f6f37b9318e $$$$ 165561 ROtclserve11150011352D 0 0.00000 0.000001115946 54 54 0 0 0 0 0 0 0 0 1 V2000 9.5858 -1.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5858 -2.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3948 -3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -2.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3179 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3179 1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1839 2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1839 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3179 3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0499 3.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8257 -2.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -3.0737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -4.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -4.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -3.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -3.1248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0826 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0858 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0858 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3738 -0.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9752 -1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1382 -2.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9888 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9149 0.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5299 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9285 0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1058 2.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7073 1.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3960 1.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7945 2.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0499 4.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 -2.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -3.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -4.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -4.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -3.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -3.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -4.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -4.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -2.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -3.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -4.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -4.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -2.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2115 -4.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 -1.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7214 -4.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4502 -4.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 13 1 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 20 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 165561 > 13345-50-1 > CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O > 5137a663d41ae7f5 $$$$ 165562 ROtclserve11150011352D 0 0.00000 0.000001115969 26 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 2.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.2796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -2.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 0.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 165562 > 66749-71-1 > N=C1N2C=CC=CC2=C(C#N)C3=C1C=CC=C3 > 5d5b84b65d624580 $$$$ 165563 ROtclserve11150011352D 0 0.00000 0.000001115970 75 79 0 0 0 0 0 0 0 0 1 V2000 10.2572 2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7572 1.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7572 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 2.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 1.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3136 0.1203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 -0.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 0.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6151 -0.4578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6228 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -1.4994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -1.4924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3468 -2.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2823 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2655 -0.4003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1218 0.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8535 0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4607 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5852 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7290 -0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5660 1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7483 -1.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0165 -1.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1540 -1.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 1.5491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 2.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6778 0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 2.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5672 3.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7202 3.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8371 0.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 0.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 1.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -3.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -3.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -2.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 0.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -2.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -2.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4096 -2.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -0.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8415 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1611 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0035 -0.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7603 0.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0424 0.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1858 1.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5540 1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9461 1.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1284 -1.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7602 -1.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3682 -1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 1.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 0.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 -0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 25 32 2 0 0 0 0 22 33 2 0 0 0 0 8 34 1 0 0 0 0 34 35 1 0 0 0 0 5 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 5 38 1 0 0 0 0 38 39 1 0 0 0 0 7 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 6 43 1 0 0 0 0 8 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 23 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 165563 > 41451-75-6 > COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH](OC(=O)C=C(C)C(C)C)[CH]24 > 2f5a6bd88f8f94b5 $$$$ 165564 ROtclserve11150011352D 0 0.00000 0.000001115981 56 57 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 21 28 1 0 0 0 0 14 29 2 0 0 0 0 17 30 1 0 0 0 0 30 31 2 0 0 0 0 10 31 1 0 0 0 0 32 33 1 0 0 0 0 11 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 12 36 1 0 0 0 0 35 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 M END > 165564 > CCO.CC1=C(C(=NC(=N1)N)N)C2=CC=C(CNC(=O)NC3=CC(=CC=C3)C#N)C=C2 > 3d9aa7fa32fd744b $$$$ 165565 ROtclserve11150011352D 0 0.00000 0.000001115982 48 50 0 0 0 0 0 0 0 0 2 V2000 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 5 21 2 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 3 28 1 0 0 0 0 27 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 165565 > 41935-22-2 > CC1=C(C(=NC(=N1)N)N)C2=CC=C(CNC(=O)NC3=CC(=CC=C3)[N+]([O-])=O)C=C2 > bfdc63001934e1ab $$$$ 165566 ROtclserve11150011352D 0 0.00000 0.000001116007 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 5 19 2 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 25 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 165566 > 50699-45-1 > CC1=C(C(=NC(=N1)N)N)C2=CC=C(CNC(=O)NC3=CC(=CC=C3)Cl)C=C2 > 2d17f347620d225a $$$$ 165567 ROtclserve11150011352D 0 0.00000 0.000001116025 50 52 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 5 20 2 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 26 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 165567 > 50699-46-2 > COC1=CC=CC(=C1)NC(=O)NCC2=CC=C(C=C2)C3=C(C)N=C(N)N=C3N > 37e4bbd5e45ba22a $$$$ 165569 ROtclserve11150011352D 0 0.00000 0.00000121890 999-99-9 176182 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8977 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6856 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7679 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0978 3.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1746 -0.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3557 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1691 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9489 2.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3502 1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5759 -1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7569 0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9380 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9881 -2.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7514 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6223 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4883 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6223 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6223 0.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8902 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4883 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3543 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 -3.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4883 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6223 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0242 -0.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8902 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3543 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2204 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3543 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4883 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0242 1.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2679 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4589 1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2204 -3.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4883 2.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 2.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0559 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9370 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4370 1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9315 0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8437 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2560 3.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3328 -0.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5138 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3273 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1071 2.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5084 1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 -1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9151 0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0961 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1463 -2.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9096 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -3.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7904 -0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4726 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 1.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 2.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1996 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1163 2.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5157 1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 3.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7391 1.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8047 -1.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3133 2.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3323 2.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9668 1.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0066 -1.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0899 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1213 0.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5546 1.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2403 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3715 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0036 -0.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6223 -1.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2193 -0.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0252 -0.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6223 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3533 0.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8913 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 -3.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2193 -2.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0898 -3.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8868 -3.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1592 1.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4873 0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0242 -0.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3533 1.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3868 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7573 -1.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8913 -2.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7004 1.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0989 1.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2193 2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0242 2.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9485 -0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2204 -3.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7573 -2.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0252 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9514 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2193 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6307 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2747 1.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0468 2.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3577 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2744 2.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6739 1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5081 3.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8972 1.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9629 -1.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4715 2.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4905 2.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2562 1.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1647 -1.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2480 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1673 -0.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7127 1.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3984 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5297 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1618 -0.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 49 56 1 0 0 0 0 50 57 1 0 0 0 0 51 58 1 0 0 0 0 51 59 1 0 0 0 0 54 60 1 0 0 0 0 54 61 1 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 57 64 1 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 61 67 1 0 0 0 0 63 68 1 0 0 0 0 63 69 1 0 0 0 0 64 70 1 0 0 0 0 69 71 1 0 0 0 0 70 72 1 0 0 0 0 71 73 1 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 75 77 1 0 0 0 0 76 78 1 0 0 0 0 76 79 1 0 0 0 0 77 80 1 0 0 0 0 77 81 1 0 0 0 0 79 82 1 0 0 0 0 80 83 1 0 0 0 0 81 84 1 0 0 0 0 11 17 1 0 0 0 0 14 19 1 0 0 0 0 27 28 1 0 0 0 0 37 39 1 0 0 0 0 53 59 1 0 0 0 0 56 61 1 0 0 0 0 69 70 1 0 0 0 0 79 81 1 0 0 0 0 2 85 1 0 0 0 0 3 86 1 0 0 0 0 4 87 1 0 0 0 0 5 88 1 0 0 0 0 7 89 1 0 0 0 0 9 90 1 0 0 0 0 10 91 1 0 0 0 0 10 92 1 0 0 0 0 11 93 1 0 0 0 0 11 94 1 0 0 0 0 12 95 1 0 0 0 0 13 96 1 0 0 0 0 13 97 1 0 0 0 0 14 98 1 0 0 0 0 15 99 1 0 0 0 0 16100 1 0 0 0 0 17101 1 0 0 0 0 18102 1 0 0 0 0 18103 1 0 0 0 0 19104 1 0 0 0 0 20105 1 0 0 0 0 21106 1 0 0 0 0 23107 1 0 0 0 0 23108 1 0 0 0 0 24109 1 0 0 0 0 24110 1 0 0 0 0 25111 1 0 0 0 0 26112 1 0 0 0 0 27113 1 0 0 0 0 28114 1 0 0 0 0 30115 1 0 0 0 0 30116 1 0 0 0 0 31117 1 0 0 0 0 32118 1 0 0 0 0 34119 1 0 0 0 0 35120 1 0 0 0 0 36121 1 0 0 0 0 36122 1 0 0 0 0 37123 1 0 0 0 0 38124 1 0 0 0 0 38125 1 0 0 0 0 39126 1 0 0 0 0 40127 1 0 0 0 0 41128 1 0 0 0 0 41129 1 0 0 0 0 42130 1 0 0 0 0 44131 1 0 0 0 0 45132 1 0 0 0 0 46133 1 0 0 0 0 47134 1 0 0 0 0 49135 1 0 0 0 0 51136 1 0 0 0 0 52137 1 0 0 0 0 52138 1 0 0 0 0 53139 1 0 0 0 0 53140 1 0 0 0 0 54141 1 0 0 0 0 55142 1 0 0 0 0 55143 1 0 0 0 0 56144 1 0 0 0 0 57145 1 0 0 0 0 58146 1 0 0 0 0 59147 1 0 0 0 0 60148 1 0 0 0 0 60149 1 0 0 0 0 61150 1 0 0 0 0 62151 1 0 0 0 0 63152 1 0 0 0 0 65153 1 0 0 0 0 65154 1 0 0 0 0 66155 1 0 0 0 0 66156 1 0 0 0 0 67157 1 0 0 0 0 68158 1 0 0 0 0 69159 1 0 0 0 0 70160 1 0 0 0 0 72161 1 0 0 0 0 72162 1 0 0 0 0 73163 1 0 0 0 0 74164 1 0 0 0 0 76165 1 0 0 0 0 77166 1 0 0 0 0 78167 1 0 0 0 0 78168 1 0 0 0 0 79169 1 0 0 0 0 80170 1 0 0 0 0 80171 1 0 0 0 0 81172 1 0 0 0 0 82173 1 0 0 0 0 83174 1 0 0 0 0 83175 1 0 0 0 0 84176 1 0 0 0 0 M END > 165569 > 999-99-9 > NCC1OC(OC2C(N)CC(N)C(O)C2OC3OC(CO)C(OC4OC(CN)C(O)C(O)C4N)C3O)C(N)C(O)C1O.NCC5OC(OC6C(N)CC(N)C(O)C6OC7OC(CO)C(OC8OC(CN)C(O)C(O)C8N)C7O)C(N)C(O)C5O > a72f82f026e2fae5 $$$$ 165571 ROtclserve11150011352D 0 0.00000 0.000001116058 36 39 0 0 0 0 0 0 0 0 1 V2000 4.6641 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.1469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3322 -2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -2.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 2.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -1.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -2.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 6 11 1 0 0 0 0 11 14 2 0 0 0 0 1 14 1 0 0 0 0 12 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 2 0 0 0 0 19 21 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 165571 > CN1C(=O)C=C(C)C2=CC3=C4[CH](COC4=C12)C(=O)C=C3C > a78345cb48c89eba $$$$ 165572 ROtclserve11150011352D 0 0.00000 0.000001116062 33 35 0 0 0 0 0 0 0 0 1 V2000 10.0031 -1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8037 2.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1765 2.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5637 2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5637 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1765 -2.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8037 -2.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 165572 > CN1C(=O)C=C(C)C2=C1C(=O)C3=C(C(=CC(=N3)O)C)C2=O > fe7da54eccab8633 $$$$ 165573 ROtclserve11150011352D 0 0.00000 0.000001116063 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 165573 > 926-04-5 > CC(C)(C)CC(N)=O > 1fc8308f81f270f9 $$$$ 165574 ROtclserve11150011352D 0 0.00000 0.000001116073 10 9 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > 165574 > 4786-20-3 > CC=CC#N > 1da09eaf47539d82 $$$$ 165575 ROtclserve11150011352D 0 0.00000 0.000001116074 19 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 M END > 165575 > 616-24-0 > CCC(N)CC > cd955c7181a7c9f3 $$$$ 165576 ROtclserve11150011352D 0 0.00000 0.000001116076 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 165576 > 102-28-3 > CC(=O)NC1=CC(=CC=C1)N > 664aca616ec1e931 $$$$ 165577 ROtclserve11150011352D 0 0.00000 0.000001116078 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 165577 > 21540-35-2 > CN(C)C(=S)NC1=CC=CC(=C1)C > f3e49d404ba713b9 $$$$ 165578 ROtclserve11150011352D 0 0.00000 0.000001116082 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 165578 > 93185-32-1 > CCOC(=O)C1=C(O)N=C(SCC2=CC=CC=C2)N=C1 > a22f51526d0170d5 $$$$ 165579 ROtclserve11150011352D 0 0.00000 0.000001116085 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 8 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 4 15 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 165579 > NC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O > a761fd2b3ff36f12 $$$$ 165580 ROtclserve11150011352D 0 0.00000 0.000001116106 30 30 0 0 0 0 0 0 0 0 1 V2000 7.6906 -1.8608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.7373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 0.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 0.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -0.3408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 -0.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 0.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 1.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 2.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 165580 > 3194-43-2 > N#CCCCN1CCCCCC1 > 69adac770c312243 $$$$ 165581 ROtclserve11150011352D 0 0.00000 0.000001116131 36 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 165581 > 82807-35-0 > CCCCOC(=O)C=CC(=O)OCCCC > 6ecbd5486f89b6f1 $$$$ 165582 ROtclserve11150011352D 0 0.00000 0.000001116140 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.4510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 165582 > 90-17-5 > CC(=O)O[CH](C1=CC=CC=C1)C(Cl)(Cl)Cl > 2e0ba5448ec6ff52 $$$$ 165583 ROtclserve11150011352D 0 0.00000 0.000001116142 39 38 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 M END > 165583 > 3492-54-4 > CCN(CC)CC(Cl)CN(CC)CC > 1beda3859cfed34a $$$$ 165584 ROtclserve11150011352D 0 0.00000 0.000001116153 28 29 0 0 0 0 0 0 0 0 1 V2000 2.1340 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 8 11 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 165584 > 15301-40-3 > CCOC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O > 0a23b63880073ca9 $$$$ 165585 ROtclserve11150011352D 0 0.00000 0.000001116168 26 26 0 0 0 0 0 0 0 0 1 V2000 3.2321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 165585 > 87044-47-1 > C[CH]1CCC[C](C)(CO)O1 > e62bd06d7be388f5 $$$$ 165586 ROtclserve11150011352D 0 0.00000 0.000001116183 48 49 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 12 22 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 165586 > C[CH]1CC=CC[CH]1COC(=O)C(=O)OC[CH]2CC=CC[CH]2C > ef5c6745234ad5af $$$$ 165587 ROtclserve11150011352D 0 0.00000 0.000001116188 60 63 0 0 0 0 0 0 0 0 1 V2000 10.6603 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 2 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 30 36 1 0 0 0 0 1 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 165587 > 3982-42-1 > CC1=CC=C(C=C1)S(=O)(=O)NC2=C(SSC3=C(NS(=O)(=O)C4=CC=C(C)C=C4)C=CC=C3)C=CC=C2 > 5f6e6aeec1609d7a $$$$ 165588 ROtclserve11150011352D 0 0.00000 0.00000121908 86366-91-8 54 59 0 0 0 0 0 0 0 0 1 V2000 7.6389 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6389 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1389 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 4.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6389 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4708 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2029 -1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9486 -4.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2120 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7029 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8700 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6747 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7777 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5563 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2465 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 2.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 2.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 2.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 0.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 4.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9459 3.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0477 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 2.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0003 -2.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7887 -2.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1680 -2.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 2.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8133 -0.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6308 -4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5618 -4.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8318 -3.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8943 -2.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1807 0.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3691 0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1362 -2.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3147 -0.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 165588 > 86366-91-8 > C(COC1CC2CC1C3CC=CC23)OC4CC5CC4C6CC=CC56 > 6d54aa7ea20321b3 $$$$ 165589 ROtclserve11150011352D 0 0.00000 0.000001116192 33 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 165589 > 818-45-1 > CCOC(=O)NCCCNC(=O)OCC > 628108ffc8c8d7e0 $$$$ 165590 ROtclserve11150011352D 0 0.00000 0.000001116206 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 165590 > 3030-46-4 > C1CN(CCO1)C[CH]2CO[CH](CO2)CN3CCOCC3 > 6d61886b158f786b $$$$ 165591 ROtclserve11150011352D 0 0.00000 0.000001116212 64 66 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 M END > 165591 > 6771-65-9 > C[CH]1CC=CC[CH]1CO[CH](OC[CH]2CC=CC[CH]2C)[CH]3CC=CC[CH]3C > e3043abffec3e442 $$$$ 165592 ROtclserve11150011352D 0 0.00000 0.000001116215 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 165592 > 38659-87-9 > CC(=O)CC(=O)NC1=CC=C(C=C1)N=NC2=CC=CC=C2 > 462bb0bd5ad688f6 $$$$ 165593 ROtclserve11150011352D 0 0.00000 0.000001116237 36 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 165593 > C[CH](CCC1=CC=CC=C1)NC(=O)CC(C)=O > 0f3003e729fb2e6f $$$$ 165594 ROtclserve11150011352D 0 0.00000 0.000001116258 40 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 165594 > CC(=O)CC(=O)NCCNCCNC(=O)CC(C)=O > 321b456aac3380ec $$$$ 165595 ROtclserve11150011352D 0 0.00000 0.000001116283 32 34 0 0 0 0 0 0 0 0 2 V2000 8.4737 -2.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 0.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7808 -0.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.1002 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2628 -2.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9769 -0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 -1.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -1.9161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3723 -0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 0.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 2.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 -2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -2.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 0.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 0.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 165595 > [O-][N+](=O)C1=CC=C(C=C1)C2=NC3=C(NC(=O)C2)C=CC=C3 > 0d5d3e10542c0d5f $$$$ 165596 ROtclserve11150011352D 0 0.00000 0.000001116285 90 94 0 0 0 0 0 0 0 0 1 V2000 7.3549 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 -1.3855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 -0.8787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1232 -1.3787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9892 -0.8787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9892 0.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9892 1.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8029 3.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8244 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 2.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5353 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2246 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2461 1.3766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9354 0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1566 4.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5783 2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9354 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1232 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1392 -2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3391 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 -2.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4724 -1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -3.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -4.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -4.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9749 -0.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 -0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7941 -0.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5887 -1.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0548 -1.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 1.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 1.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 1.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9308 3.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4096 4.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6751 4.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0170 4.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5343 2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1276 2.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5147 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9214 2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2452 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8384 1.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 1.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 0.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6181 4.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 4.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6951 4.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0397 2.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 2.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1168 1.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9799 -0.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9799 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6844 -1.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4728 -1.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5217 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 0.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 0.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3573 -3.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -2.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2436 -3.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 -3.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -2.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -0.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -1.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -0.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 -0.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -3.8895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -4.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 -4.9658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -1.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -1.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -3.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 M END > 165596 > CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)N(C(C)=O)C5=CC=CC=C5 > 5bcc7e1aaf4f0dd1 $$$$ 165597 ROtclserve11150011352D 0 0.00000 0.000001116286 86 89 0 0 0 0 0 0 0 0 1 V2000 10.8572 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8572 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9911 -2.1074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2151 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2228 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3404 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0072 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8034 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3870 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8034 -0.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6709 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6924 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3817 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4032 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0925 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1140 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0245 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4462 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4772 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2372 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9228 -2.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4566 -2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6620 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8428 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -3.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -2.6763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -2.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -4.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -4.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -2.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6163 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1115 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3897 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5926 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5523 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3408 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8479 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8479 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4159 -0.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7987 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2776 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5430 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8850 3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4023 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9955 1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3826 2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7894 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1131 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7064 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3067 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4860 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6105 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5631 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9077 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0321 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 M END > 165597 > 10322-03-9 > CCCCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C)C > 5e07960174060d88 $$$$ 165598 ROtclserve11150011352D 0 0.00000 0.000001116288 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 165598 > 21388-77-2 > COC1=CC=C(CC2=CC=C(O)C=C2)C=C1 > 8fe5438a36bcec0c $$$$ 165599 ROtclserve11150011352D 0 0.00000 0.000001116298 31 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 165599 > 727-34-4 > CSC(=N)NS(=O)(=O)C1=CC=C(NC(C)=O)C=C1 > 2e59b2a346d5d01c $$$$ 165600 ROtclserve11150011352D 0 0.00000 0.000001116323 34 33 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 165600 > 4535-81-3 > CCCCN(CCCl)CCCC > cbe56d5c297e1467 $$$$ 165601 ROtclserve11150011352D 0 0.00000 0.000001116335 23 23 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 165601 > 17336-10-6 > CC(=O)OC1=C(C=CC(=C1)[N+]([O-])=O)C(O)=O > aa5a0ca17680d381 $$$$ 165602 ROtclserve11150011352D 0 0.00000 0.000001116337 20 20 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 165602 > 28556-81-2 > CC1=CC=CC(=C1N=C=O)C > d59254e5fec7bf81 $$$$ 165603 ROtclserve11150011352D 0 0.00000 0.000001116339 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165603 > OCCCNCC1=CC=CC=C1 > d60a6c3beb6d8078 $$$$ 165604 ROtclserve11150011352D 0 0.00000 0.000001116364 19 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 M END > 165604 > 23595-42-8 > ClCC(=O)NC1=C(Cl)C=C(Cl)C(=C1)Cl > b02aea5d7a26dc1c $$$$ 165605 ROtclserve11150011352D 0 0.00000 0.000001116371 21 21 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 8 1 12 -1 M END > 165605 > 13684-28-1 > COC(=O)C1=C(O)C=C(C=C1)[N+]([O-])=O > b6c5d7c8ea97328e $$$$ 165606 ROtclserve11150011352D 0 0.00000 0.000001116372 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 165606 > 29055-08-1 > CNC1=C(CO)C=CC=C1 > 7696dcafa2859b87 $$$$ 165607 ROtclserve11150011352D 0 0.00000 0.000001116376 29 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 M END > 165607 > 1862-07-3 > CN(C)CCCCCCO > e16bb5a83f921779 $$$$ 165608 ROtclserve11150011352D 0 0.00000 0.000001116395 29 27 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0823 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7023 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 165608 > COCCCNC(N)=N.OS(O)(=O)=O > 5296983b7d0616ad $$$$ 165609 ROtclserve11150011352D 0 0.00000 0.000001116396 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165609 > 53214-57-6 > CN[CH](C)[CH](O)C1=CC=CC=C1 > b4c5a62e16e9b21e $$$$ 165610 ROtclserve11150011352D 0 0.00000 0.000001116407 25 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 165610 > 58915-18-7 > COC(=O)C1=C(NC(=O)CCl)C=CC=C1 > 5d36a8729bdc0e99 $$$$ 165611 ROtclserve11150011352D 0 0.00000 0.000001116412 25 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 165611 > 70289-12-2 > CCOC1=C(CC(O)=O)C=CC=C1 > 4754d24911d4f08b $$$$ 165612 ROtclserve11150011352D 0 0.00000 0.000001116437 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 165612 > 13807-91-5 > C[CH](O)COCC1=CC=CC=C1 > 51c6ee81c894d445 $$$$ 165613 ROtclserve11150011352D 0 0.00000 0.000001116454 36 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 165613 > 50342-04-6 > CCCCNCCN(CC)CC > 945892042b2da1b1 $$$$ 165614 ROtclserve11150011352D 0 0.00000 0.000001116461 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 165614 > 55092-47-2 > ClCCCCCOC(=O)C1=CC=CC=C1 > b5ead0671181fb84 $$$$ 165615 ROtclserve11150011352D 0 0.00000 0.000001116470 15 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 3 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 M END > 165615 > 18936-17-9 > CC[CH](C)C#N > 87cffdc25ffb8043 $$$$ 165616 ROtclserve11150011352D 0 0.00000 0.000001116472 22 20 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 165616 > CNC(=N)NC.OS(O)(=O)=O > 63929c48a53d9461 $$$$ 165617 ROtclserve11150011352D 0 0.00000 0.000001116473 22 21 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 165617 > 69954-66-1 > CN(C)CCCC(O)=O > f8df10c111a0832d $$$$ 165618 ROtclserve11150011352D 0 0.00000 0.000001116498 32 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > 165618 > 7539-61-9 > CC(C)N(CCCO)C(C)C > 0c9bbdc859baa2a9 $$$$ 165619 ROtclserve11150011352D 0 0.00000 0.000001116505 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 165619 > 37421-04-8 > CNCCOC1=CC=CC=C1 > cee438fbbcacfeb7 $$$$ 165620 ROtclserve11150011352D 0 0.00000 0.000001116523 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 165620 > 41240-84-0 > CCCCOC1=CC=C(NC(=O)CCl)C=C1 > ed642c367c36b109 $$$$ 165621 ROtclserve11150011352D 0 0.00000 0.000001116524 41 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M END > 165621 > 70289-33-7 > CC(C)CN(CCCCO)CC(C)C > bf0d247fd4a0e342 $$$$ 165622 ROtclserve11150011352D 0 0.00000 0.000001116531 31 29 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 165622 > CCC(CC)NC(N)=N.OS(O)(=O)=O > ee237dacc3a6d48d $$$$ 165623 ROtclserve11150011352D 0 0.00000 0.000001116532 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 165623 > 33098-76-9 > CC(C)C(=O)NC1=C(C)C=CC=C1C > 6ef7cc9c478a3f98 $$$$ 165624 ROtclserve11150011352D 0 0.00000 0.000001116538 25 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 165624 > 14621-03-5 > ClC1=CC=C(NC(=O)C2=CC=CN=C2)C=C1 > 0db8fc32d68d05b3 $$$$ 165625 ROtclserve11150011352D 0 0.00000 0.000001116540 33 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 165625 > 69557-50-2 > CC1=CC(=C(OC[CH](O)CO)C(=C1)C)C > 41c6499138d052b5 $$$$ 165626 ROtclserve11150011352D 0 0.00000 0.000001116552 29 28 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5211 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 -0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9547 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8949 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4366 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7055 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 9 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 165626 > NC(=N)NC1CCCC1.OS(O)(=O)=O > ffbcac060b93bcfe $$$$ 165627 ROtclserve11150011352D 0 0.00000 0.000001116553 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 165627 > 7782-37-8 > CC[CH](C)[CH](C(O)=O)C1=CC=CC=C1 > 4fc8e5097d7e6907 $$$$ 165628 ROtclserve11150011352D 0 0.00000 0.000001116572 40 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 165628 > 92036-78-7 > CCN(CC)CCNC1CCCCC1 > 575722121c536521 $$$$ 165629 ROtclserve11150011352D 0 0.00000 0.000001116597 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 165629 > 10457-70-2 > CCC(C)=C(C(O)=O)C1=CC=CC=C1 > 17a78ba92382c1c1 $$$$ 165630 ROtclserve11150011352D 0 0.00000 0.000001116605 41 40 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M END > 165630 > 43010-05-5 > CCCN(CCC)CCCCCCO > 833d1abd46307fab $$$$ 165631 ROtclserve11150011352D 0 0.00000 0.000001116618 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 165631 > 10052-09-2 > CCCN(CCC)C(=O)C1=CC=CN=C1 > a88dc39d4372dd15 $$$$ 165632 ROtclserve11150011352D 0 0.00000 0.000001116627 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 165632 > 84658-56-0 > CC[CH](C)[CH](CO)C1=CC=CC=C1 > 23ca0acd09679250 $$$$ 165633 ROtclserve11150011352D 0 0.00000 0.000001116632 32 32 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 165633 > 41240-82-8 > CCCCOC1=C(NC(=O)CCl)C=CC=C1 > f6fed6aad9fed630 $$$$ 165634 ROtclserve11150011352D 0 0.00000 0.000001116642 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 165634 > 67829-74-7 > CCOC(=O)CCOC1=CC=C(Cl)C=C1 > 83b13877bed4048a $$$$ 165635 ROtclserve11150011352D 0 0.00000 0.000001116647 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165635 > 22717-57-3 > COC(=O)C1=C(O)C=CC(=C1)C > 61e1d8d8954c4afe $$$$ 165636 ROtclserve11150011352D 0 0.00000 0.000001116648 32 31 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > 165636 > 39067-45-3 > CCN(CC)CC(C)(C)CO > 9583678e751e7935 $$$$ 165637 ROtclserve11150011352D 0 0.00000 0.000001116665 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 165637 > 65686-13-7 > CNCCOC1=CC=C(Cl)C=C1 > 23a0175363eb4e1c $$$$ 165638 ROtclserve11150011352D 0 0.00000 0.000001116684 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165638 > 23287-26-5 > COC(=O)C1=C(O)C(=CC=C1)C > ebaff538dcd05a36 $$$$ 165639 ROtclserve11150011352D 0 0.00000 0.000001116685 22 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 165639 > 328-26-7 > FC(F)(F)C1=CC=C(Cl)C(=C1)NC(=O)CCl > 021d3989a24b6946 $$$$ 165640 ROtclserve11150011352D 0 0.00000 0.000001116692 27 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165640 > 58851-63-1 > COC(=O)[CH](Br)C1CCCCC1 > 1e541daa4652cce9 $$$$ 165641 ROtclserve11150011352D 0 0.00000 0.000001116696 33 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 M END > 165641 > 90723-12-9 > CCCNCCN(CC)CC > 692aea96b18b2a56 $$$$ 165642 ROtclserve11150011352D 0 0.00000 0.000001116702 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 165642 > 64834-67-9 > OCCNCC1=CC=C(Cl)C=C1 > 1320d1d574537ba2 $$$$ 165643 ROtclserve11150011352D 0 0.00000 0.000001116727 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 165643 > 10347-93-0 > CC[CH](C)CC(O)=O > 04b8c2fd336eea55 $$$$ 165644 ROtclserve11150011352D 0 0.00000 0.000001116737 21 21 0 0 0 0 0 0 0 0 1 V2000 3.9538 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2788 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -0.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -2.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 165644 > 5021-33-0 > CN1CC[CH](CO)C1 > c0fb6aab5d9a0634 $$$$ 165645 ROtclserve11150011352D 0 0.00000 0.000001116748 23 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > 165645 > 13330-96-6 > CN(C)CCCCO > fbdbea96170d8a8d $$$$ 165646 ROtclserve11150011352D 0 0.00000 0.000001116763 19 19 0 0 0 0 0 0 0 0 1 V2000 4.3660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > 165646 > 1192-17-2 > CCC1(CC)CO1 > 9a6b74078159d296 $$$$ 165647 ROtclserve11150011352D 0 0.00000 0.000001116769 20 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 165647 > 2985-33-3 > CCOC(=O)[CH](C)C(O)=O > b0a330915806d816 $$$$ 165648 ROtclserve11150011352D 0 0.00000 0.000001116794 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 165648 > 51-19-4 > NC1=C(O)C=CC=C1 > 07ce0eb40bd03891 $$$$ 165649 ROtclserve11150011352D 0 0.00000 0.000001116795 21 21 0 0 0 0 0 0 0 0 1 V2000 4.6261 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9511 -0.6639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -1.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 165649 > C[CH]1NCC[CH]1CO > f23693d6717ced86 $$$$ 165650 ROtclserve11150011352D 0 0.00000 0.000001116816 21 20 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 165650 > 13327-56-5 > CCOC(=O)CCSC > d71a52c8437bc5c3 $$$$ 165651 ROtclserve11150011352D 0 0.00000 0.000001116841 17 16 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 M END > 165651 > 2419-62-7 > CSCCCN > d44abccd477532b5 $$$$ 165652 ROtclserve11150011352D 0 0.00000 0.000001116866 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 M END > 165652 > 627-35-0 > CCCNC > ed0496d0e99ac447 $$$$ 165653 ROtclserve11150011352D 0 0.00000 0.000001116875 17 16 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 165653 > 4387-09-1 > NC(=O)C[CH](O)C(N)=O > 8f7d7a5259e49176 $$$$ 165654 ROtclserve11150011352D 0 0.00000 0.000001116900 14 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 165654 > 17551-52-9 > CC1=NC(=CC(=N1)Cl)O > 908d83eafff8df3f $$$$ 165655 ROtclserve11150011352D 0 0.00000 0.000001116901 18 17 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > 165655 > 4455-13-4 > CCOC(=O)CSC > 0466fa8107b5dfe3 $$$$ 165656 ROtclserve11150011352D 0 0.00000 0.000001116926 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 165656 > 13269-97-1 > ClCC(=O)NCC=C > 6418a1d06f744afb $$$$ 165657 ROtclserve11150011352D 0 0.00000 0.000001116951 20 19 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > 165657 > 634-95-7 > CCN(CC)C(N)=O > 5d74ce36e0a0e3df $$$$ 165658 ROtclserve11150011352D 0 0.00000 0.000001116959 18 17 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 165658 > 2895-21-8 > CC(C)NC(=O)CCl > c1ec7217749fedb1 $$$$ 165659 ROtclserve11150011352D 0 0.00000 0.000001116967 19 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 M END > 165659 > 19961-27-4 > CCNC(C)C > 2fe39d6b3bad7010 $$$$ 165660 ROtclserve11150011352D 0 0.00000 0.000001116973 19 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 M END > 165660 > 5813-64-9 > CC(C)(C)CN > 23aaa357d47e62c2 $$$$ 165661 ROtclserve11150011352D 0 0.00000 0.000001116976 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 165661 > 1587-15-1 > COC(=O)C[CH](O)C(=O)OC > df5234ed5b1ddee4 $$$$ 165662 ROtclserve11150011352D 0 0.00000 0.000001117001 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5411 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > 165662 > 32776-22-0 > CNCCN1CCCC1 > 9d990387432e1305 $$$$ 165663 ROtclserve11150011352D 0 0.00000 0.000001117026 25 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > 165663 > 2114-20-7 > CCCCCCOC(N)=O > f4577484d65ef5b3 $$$$ 165664 ROtclserve11150011352D 0 0.00000 0.000001117027 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > 165664 > 5072-45-7 > C[CH]1CCC[CH](C)N1 > 416fbf1ab2399fea $$$$ 165665 ROtclserve11150011352D 0 0.00000 0.000001117032 19 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 3 11 2 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 165665 > 3394-05-6 > NC(=S)NC1=CC=CC(=C1)O > ed7751a4e7f14a01 $$$$ 165666 ROtclserve11150011362D 0 0.00000 0.000001117034 26 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 165666 > 27384-58-3 > CN(C)CCCCCO > 832199479abefa54 $$$$ 165667 ROtclserve11150011362D 0 0.00000 0.000001117051 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 3 13 2 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165667 > 20632-43-3 > NC(=O)NC1=CC=CC(=C1)C(O)=O > a75409e557ebcefb $$$$ 165668 ROtclserve11150011362D 0 0.00000 0.000001117055 26 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 165668 > 4819-74-3 > CCOC(CSC)OCC > a4f4d1634ead95f5 $$$$ 165669 ROtclserve11150011362D 0 0.00000 0.000001117080 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > 165669 > 74764-64-0 > NC1=C(I)C(=C(C=C1I)C(O)=O)O > 4d31858c5a8af6eb $$$$ 165670 ROtclserve11150011362D 0 0.00000 0.000001117082 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > 165670 > C[CH]1CCC[CH](C)N1 > 416fbf1ab2399fea $$$$ 165671 ROtclserve11150011362D 0 0.00000 0.000001117087 19 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 165671 > 4285-42-1 > CN(C(Cl)=O)C1=CC=CC=C1 > 01e0e6d2942b55a2 $$$$ 165672 ROtclserve11150011362D 0 0.00000 0.000001117089 28 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 M END > 165672 > 42966-64-3 > CCN[CH](C)CC(C)C > e0f030f7f5340a9f $$$$ 165673 ROtclserve11150011362D 0 0.00000 0.000001117097 29 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 M END > 165673 > 3238-75-3 > CCCN(CCC)CCO > 963ac001266d1518 $$$$ 165674 ROtclserve11150011362D 0 0.00000 0.000001117122 29 28 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 165674 > CCN(CC)CCCNC=O > ca82390f0e4387e4 $$$$ 165675 ROtclserve11150011362D 0 0.00000 0.000001117134 27 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 165675 > 21164-33-0 > CCOC(=O)CN=C(C)OCC > a9784d2d7b6a2c18 $$$$ 165676 ROtclserve11150011362D 0 0.00000 0.000001117142 77 81 0 0 0 0 0 0 0 0 1 V2000 8.2572 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -0.9417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 -1.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3912 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 -1.9417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6151 -2.4486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6228 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -4.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7404 -2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -4.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7870 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -0.6370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5141 0.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4926 0.5198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1604 -0.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 1.4703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7548 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5628 1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4771 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4566 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7565 2.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8060 3.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4987 4.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2168 2.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 0.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -2.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8566 -2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -1.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -0.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -1.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -4.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -4.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -3.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -2.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -1.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -1.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -3.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -4.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -3.3677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -4.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -0.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7897 0.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 0.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 -2.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 -2.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -1.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 -0.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7067 0.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3000 -0.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9678 -0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1907 1.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9960 0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7283 1.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0439 1.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2259 2.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 0.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3907 -0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0731 0.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2588 3.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 1.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 1.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3847 0.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 21 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 M END > 165676 > 22145-66-0 > CC(C)C1=CC(=O)O[CH]1[CH](O)[CH](C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C > 5d44717171e06bbd $$$$ 165677 ROtclserve11150011362D 0 0.00000 0.00000121997 38647-11-9 48 54 0 0 0 0 0 0 0 0 1 V2000 4.8821 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 3.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 -3.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 -4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -0.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 0.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -1.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -0.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -0.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 -2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 -1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -2.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -2.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 4.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 4.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 4.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 4.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 11 16 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 165677 > 38647-11-9 > CC(C)C12OC1C3OC34C5(C)CCC6=C(COC6=O)C5CC7OC47C2=O > e8d4a61599485512 $$$$ 165678 ROtclserve11150011362D 0 0.00000 0.000001117147 72 74 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 0.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 1.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 3 32 1 0 0 0 0 27 33 2 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 165678 > 24181-12-2 > CC(C)[CH]1NC(=O)[CH](CC2=CC=CC=C2)NC(=O)[CH](CC3=CC=CC=C3)NC(=O)[CH](NC1=O)C(C)C > 26e5e2ca5b0218c7 $$$$ 165679 ROtclserve11150011362D 0 0.00000 0.000001117159 60 62 0 0 0 0 0 0 0 0 1 V2000 5.9511 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 0.5860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9354 1.6276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 2.1773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5033 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 3.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 3.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 3.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 3.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8534 0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 -3.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 -2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8534 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 -2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 4.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 4.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 4.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 3.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 3.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 2.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 1.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 2.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 3.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 2.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 -0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 2.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9535 2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9655 -3.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 -4.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -3.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 -1.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1224 -1.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1224 0.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 18 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 M END > 165679 > CCN(CC)C(=O)[C]1(C)CCC[C]2(C)[CH]1CCC3=C2C=C(OC(C)=O)C=C3 > 1093b65001890740 $$$$ 165680 ROtclserve11150011362D 0 0.00000 0.000001117168 58 61 0 0 0 0 0 0 0 0 1 V2000 4.5321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5321 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 -1.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 -1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -3.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -3.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5321 2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 0.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 -1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 -0.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 -0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -0.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -2.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -4.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -3.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -3.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -4.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -3.2617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6147 3.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 4.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 2.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 10 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 24 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 165680 > CC1(C)CCC[C]2(C)[CH](CC[C](C)(O)[CH]3CO3)[C]4(CO4)[CH](O)C[CH]12 > 285443b4f8640a51 $$$$ 165681 ROtclserve11150011362D 0 0.00000 0.000001117180 57 59 0 0 0 0 0 0 0 0 1 V2000 3.5298 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -0.0085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2619 0.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 0.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -1.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0389 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 -1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 -0.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -2.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -2.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 -2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 2.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5836 0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4033 -1.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5405 -0.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6745 -0.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8832 -1.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6759 -1.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 -1.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -2.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -3.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -1.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -3.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 -3.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 -2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 2.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 3.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 2.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 1.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6839 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 1.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 2.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 0.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -0.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 2.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 165681 > CCOC(=O)[C]1(O[C]2(OC)[CH]3CCCN3C(=O)[CH](C(C)C)N2C1=O)C(C)C > 3eab97c3e1febc70 $$$$ 165682 ROtclserve11150011362D 0 0.00000 0.00000122002 14740-97-7 29 30 0 0 0 0 0 0 0 0 2 V2000 5.5743 0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5962 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7872 0.0000 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8749 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6994 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 7 9 2 0 0 0 0 11 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 8 1 -1 2 1 5 1 6 1 7 1 10 -1 12 -1 14 -1 M END > 165682 > 14740-97-7 > CC1=[N+]([O-])[Pd]2([N+](=C1C)[O-])[N+](=C(C)C(=[N+]2[O-])C)[O-] > e48170747e373f55 $$$$ 165683 ROtclserve11150011362D 0 0.00000 0.00000122003 55224-21-0 32 37 0 0 0 0 0 0 0 0 3 V2000 6.3481 2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 1.2402 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.3807 1.2402 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 4.9676 1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 0.5141 0.0000 Cr 0 4 0 0 0 0 0 0 0 0 0 0 7.0086 0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 0.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 -1.4858 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.4332 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -1.1168 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.2577 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -1.0909 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.6904 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4847 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 -2.0653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 0.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4383 0.9943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 1.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 -0.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -0.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -0.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -0.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 -0.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 3 0 0 0 0 6 12 1 0 0 0 0 12 13 3 0 0 0 0 6 14 1 0 0 0 0 14 15 3 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 2 8 1 0 0 0 0 6 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 3 11 1 13 1 15 1 M RAD 3 2 2 3 2 6 2 M END > 165683 > 55224-21-0 > C[C]12=[C]3(N(CCCl)CCCl)C4=C5C6=C1[Cr]23456(C#[O+])(C#[O+])C#[O+] > aad84c3c926b51fe $$$$ 165684 ROtclserve11150011362D 0 0.00000 0.00000122004 55224-22-1 28 33 0 0 0 0 0 0 0 0 3 V2000 3.6871 2.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 1.2512 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2.7197 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 2.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 0.5251 0.0000 Cr 0 4 0 0 0 0 0 0 0 0 0 0 4.3476 0.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 -1.4748 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7721 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -1.1057 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.5966 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0799 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.3082 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 0.4212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -2.0764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 1.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 -0.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -0.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -1.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 -0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 3 0 0 0 0 6 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 3 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 2 8 1 0 0 0 0 6 8 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 3 10 1 12 1 14 1 M RAD 2 2 2 6 2 M END > 165684 > 55224-22-1 > ClCCN(CCCl)[C]12=C3C4=C5C6=C1[Cr]23456(C#[O+])(C#[O+])C#[O+] > 9a0825085dff89aa $$$$ 165685 ROtclserve11150011362D 0 0.00000 0.00000122005 51933-84-7 34 36 0 0 0 0 0 0 0 0 2 V2000 4.6139 0.5137 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -0.0163 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -0.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 1.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -1.3545 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.9227 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8357 -2.0150 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.6961 1.9825 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1042 -1.5025 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.4223 1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -0.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 1.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 1.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -1.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -1.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 2.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 2.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 3 0 0 0 0 7 18 3 0 0 0 0 8 19 3 0 0 0 0 9 20 3 0 0 0 0 10 21 3 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 1 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M CHG 5 17 1 18 1 19 1 20 1 21 1 M END > 165685 > 51933-84-7 > [O+]#C[Cr](C#[O+])(C#[O+])(C#[O+])(C#[O+])P(N1CC1)(N2CC2)N3CC3 > 38f57fa1405449df $$$$ 165686 ROtclserve11150011362D 0 0.00000 0.00000122006 51933-85-8 34 36 0 0 0 0 0 0 0 0 2 V2000 4.6139 0.5137 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -0.0163 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -0.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 1.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -1.3545 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.9227 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8357 -2.0150 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.6961 1.9825 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1042 -1.5025 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.4223 1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -0.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 1.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 1.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -1.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -1.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 2.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 2.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 3 0 0 0 0 7 18 3 0 0 0 0 8 19 3 0 0 0 0 9 20 3 0 0 0 0 10 21 3 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 1 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M CHG 5 17 1 18 1 19 1 20 1 21 1 M END > 165686 > 51933-85-8 > [O+]#C[Mo](C#[O+])(C#[O+])(C#[O+])(C#[O+])P(N1CC1)(N2CC2)N3CC3 > 28ed3682d8c886d4 $$$$ 165687 ROtclserve11150011362D 0 0.00000 0.00000122007 51933-86-9 49 54 0 0 0 0 0 0 0 0 1 V2000 3.3660 0.7431 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 -0.0000 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 1.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -0.7432 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -0.6691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 0.6691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -1.7376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -1.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4256 -1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 0.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 -0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.9597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 2.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 2.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 0.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 1.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 3.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 2.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 3.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -2.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -2.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -3.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -0.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 -0.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -2.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 -1.8525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -0.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -1.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 -2.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -2.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 165687 > 51933-86-9 > Cl[Pd](Cl)(P(N1CC1)(N2CC2)N3CC3)P(N4CC4)(N5CC5)N6CC6 > e2ec71639c711774 $$$$ 165688 ROtclserve11150011362D 0 0.00000 0.00000122008 22933-76-2 59 62 0 0 0 0 0 0 0 0 3 V2000 5.0001 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 5.7661 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0001 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0001 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0001 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5370 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 18 26 1 0 0 0 0 18 27 2 0 0 0 0 20 28 1 0 0 0 0 20 29 2 0 0 0 0 22 30 1 0 0 0 0 22 31 2 0 0 0 0 17 25 1 0 0 0 0 19 27 1 0 0 0 0 21 29 1 0 0 0 0 23 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M RAD 1 1 2 M END > 165688 > 22933-76-2 > CC1=CC=C[N+](=C1)[Rh](Cl)(Cl)([N+]2=CC(=CC=C2)C)([N+]3=CC(=CC=C3)C)[N+]4=CC(=CC=C4)C > 675cd279841962d9 $$$$ 165689 ROtclserve11150011362D 0 0.00000 0.00000122009 22933-80-8 71 74 0 0 0 0 0 0 0 0 3 V2000 5.0001 -0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 5.7661 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -0.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0001 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0001 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0001 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5370 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5370 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 2 0 0 0 0 23 35 1 0 0 0 0 17 25 1 0 0 0 0 19 28 1 0 0 0 0 21 31 1 0 0 0 0 23 34 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M RAD 1 1 2 M END > 165689 > 22933-80-8 > CC1=CC(=C[N+](=C1)[Rh](Cl)(Cl)([N+]2=CC(=CC(=C2)C)C)([N+]3=CC(=CC(=C3)C)C)[N+]4=CC(=CC(=C4)C)C)C > 441bff7c48575734 $$$$ 165690 ROtclserve11150011362D 0 0.00000 0.00000122010 65681-52-9 35 38 0 0 0 0 0 0 0 0 3 V2000 4.5871 -0.0089 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 5.4531 -0.5089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 -0.7750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -1.0089 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2451 0.9307 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6023 -0.1825 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4531 0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7781 -1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -1.5967 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.8043 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 1.2064 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.1639 -1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.5121 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.3667 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 1.4856 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.0871 -2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -1.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 1.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -1.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 -0.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -3.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -3.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 3.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 2.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 -1.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 2.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 8 4 1 5 1 6 1 7 1 9 -1 11 -1 13 -1 15 -1 M RAD 1 1 2 M END > 165690 > 65681-52-9 > Cl[Rh](Cl)([N+]1=CC=C[N-]1)([N+]2=CC=C[N-]2)([N+]3=CC=C[N-]3)[N+]4=CC=C[N-]4 > ec01f583451d34ea $$$$ 165691 ROtclserve11150011362D 0 0.00000 0.00000122011 35887-24-2 41 43 0 0 0 0 0 0 0 0 3 V2000 4.9544 0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 5.8204 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9544 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9696 0.1736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6865 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 1.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 -0.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 2 0 0 0 0 22 26 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 3 5 1 6 1 7 1 M RAD 1 1 2 M END > 165691 > 35887-24-2 > Cl[Rh](N=C=O)(N=C=O)([N+]1=CC=CC=C1)([N+]2=CC=CC=C2)[N+]3=CC=CC=C3 > 62d5f5e0ecc7da11 $$$$ 165692 ROtclserve11150011362D 0 0.00000 0.000001117194 45 48 0 0 0 0 0 0 0 0 2 V2000 5.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 14 25 1 0 0 0 0 8 25 1 0 0 0 0 20 25 1 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M CHG 4 4 1 8 1 14 1 20 1 M END > 165692 > 36515-71-6 > C1=CC=[N+](C=C1)[Pt]([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4 > 9fd7173f3b6de36a $$$$ 165693 ROtclserve11150011362D 0 0.00000 0.000001117196 25 26 0 0 0 0 0 0 0 0 2 V2000 4.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 4 15 1 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M CHG 2 4 1 10 1 M END > 165693 > 15227-44-8 > I[Pt](I)([N+]1=CC=CC=C1)[N+]2=CC=CC=C2 > e6940c900c6e7a04 $$$$ 165694 ROtclserve11150011362D 0 0.00000 0.000001117198 31 32 0 0 0 0 0 0 0 0 2 V2000 4.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 17 1 0 0 0 0 11 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M CHG 2 4 1 11 1 M END > 165694 > 72151-34-9 > CC1=[N+](C=CC=C1)[Pt](Cl)(Cl)[N+]2=C(C)C=CC=C2 > ee87510ef8548ed4 $$$$ 165695 ROtclserve11150011362D 0 0.00000 0.00000122015 999-99-9 94 99 0 0 0 0 0 0 0 0 4 V2000 6.8467 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 0.3838 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1146 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -0.1162 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 4.2486 1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 2.8838 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -0.6162 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.9806 -0.6162 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2486 -0.6162 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2486 -0.6162 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2486 0.3838 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.3825 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 2.3838 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 3.7499 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.1146 2.8838 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.9806 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 3.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8467 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -1.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 5.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 3.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -2.8823 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -2.9821 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 -3.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -2.2396 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2985 -3.8672 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7488 -3.4822 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -2.4819 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.6150 -3.9821 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.7662 -2.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -4.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -2.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 -4.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -5.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2128 -2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -3.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 -5.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 2.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 1.2638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 2.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8578 -2.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -1.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 -1.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -2.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 -0.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 -0.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -2.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -1.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -0.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -0.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 5.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 6.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 5.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 4.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 5.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 3.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 4.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -1.4642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -2.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -3.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -4.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -5.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -5.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -5.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5229 -3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7496 -2.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -1.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5591 -4.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -3.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 -5.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -6.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -5.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 24 32 1 0 0 0 0 26 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 2 0 0 0 0 38 42 2 0 0 0 0 39 43 2 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 6 12 2 0 0 0 0 20 24 1 0 0 0 0 19 26 1 0 0 0 0 22 30 1 0 0 0 0 41 45 1 0 0 0 0 43 48 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 4 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 M CHG 8 3 1 8 1 9 1 10 1 11 1 12 1 15 1 16 1 M CHG 4 35 1 36 1 38 1 39 1 M RAD 1 5 2 M END > 165695 > 999-99-9 > CC1=[O+][Pt](Cl)([O+]=C(C)C1)C2C(=[O+][Ga]34([O+]=C2C)([O+]=C(C)C(C(=[O+]3)C)[Pt]5(Cl)[O+]=C(C)CC(=[O+]5)C)[O+]=C(C)C(C(=[O+]4)C)[Pt]6(Cl)[O+]=C(C)CC(=[O+]6)C)C > 7a7df3c9a35900d7 $$$$ 165696 ROtclserve11150011362D 0 0.00000 0.00000122016 999-99-9 23 24 0 0 0 0 0 0 0 0 3 V2000 6.5321 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.3438 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 6.0287 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.6979 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 -0.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1520 -0.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 0.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -1.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 -0.9038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M CHG 1 5 1 M RAD 1 2 2 M END > 165696 > 999-99-9 > C[Ga]1(C)OC2=C(C=CC=C2)C=[O+]1 > bc21fbafe220a1e4 $$$$ 165697 ROtclserve11150011362D 0 0.00000 0.00000122017 999-99-9 26 28 0 0 0 0 0 0 0 0 3 V2000 4.5596 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.0059 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 5.4346 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4681 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 2.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 0.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 1.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 1.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 6 8 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 1 4 1 M RAD 1 2 2 M END > 165697 > 999-99-9 > C[Ga]1(C)OC2=CC=CC3=CC=C[N+]1=C23 > c8c65a25a32dbd90 $$$$ 165698 ROtclserve11150011362D 0 0.00000 0.000001117200 38 42 0 0 0 0 0 0 0 0 1 V2000 4.0347 -0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -1.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 -2.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -1.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 -2.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -3.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -2.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -0.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 2.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 4.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 -1.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 -3.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -4.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -4.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -4.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 -3.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -3.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -1.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 -2.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -0.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 2.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 4.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 1 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 7 22 2 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165698 > 4024-25-3 > C1CN2C(=NC3=C2C(=CC=C3)C1)C4=CC5=CC=CC=C5C=C4 > 2c7e3ca9e40c3c25 $$$$ 165699 ROtclserve11150011362D 0 0.00000 0.000001117202 48 53 0 0 0 0 0 0 0 0 1 V2000 4.0640 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 -1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 -2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.3392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 4.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -2.3392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -4.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -4.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 -2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 -4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 4.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 4.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 3.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 4.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 2.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -2.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -3.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -4.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -4.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -4.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -4.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 20 22 1 0 0 0 0 25 26 1 0 0 0 0 6 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 165699 > C1CN2C(=NC3=C2C(=CC=C3)C1)CCC4=NC5=CC=CC6=C5N4CCC6 > 1a5a909dd7df5f70 $$$$ 165700 ROtclserve11150011362D 0 0.00000 0.000001117225 51 56 0 0 0 0 0 0 0 0 1 V2000 2.9681 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -1.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 4.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -4.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 4.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 5.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 3.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 5.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 5.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 4.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 4.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -3.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -4.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -4.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -5.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -5.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 21 23 1 0 0 0 0 26 27 1 0 0 0 0 6 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 165700 > C1CN2C(=NC3=CC=CC(=C23)C1)CCCC4=NC5=CC=CC6=C5N4CCC6 > c6bfd08284444ad2 $$$$ 165701 ROtclserve11150011362D 0 0.00000 0.000001117248 38 41 0 0 0 0 0 0 0 0 1 V2000 4.5000 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -2.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -3.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -4.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 -4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 -4.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 -3.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 -2.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 -1.5794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -4.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -0.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -1.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 1.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 4.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 -5.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 -4.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 -2.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -5.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -5.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -3.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -4.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -2.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -3.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165701 > 3974-60-5 > NC1=CC=C(SCC2=NC3=CC=CC4=C3N2CCC4)C=C1 > 83185759ac95e5c8 $$$$ 165702 ROtclserve11150011362D 0 0.00000 0.000001117253 25 27 0 0 0 0 0 0 0 0 1 V2000 2.4681 2.4208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 2.0548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 1.0548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 0.5857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -2.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -0.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 165702 > 3974-57-0 > FC(F)(F)C1=NC2=CC=CC3=C2N1CCC3 > a6aa909c40d61372 $$$$ 165703 ROtclserve11150011362D 0 0.00000 0.000001117256 22 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 2.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -2.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 165703 > 24246-26-2 > C1CN2C=NC3=C2C(=CC=C3)C1 > 034b356607cfd010 $$$$ 165704 ROtclserve11150011362D 0 0.00000 0.000001117257 41 44 0 0 0 0 0 0 0 0 1 V2000 6.5192 -1.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3909 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4025 0.3774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 0.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -0.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 -0.3541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -1.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -0.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 1.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4025 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1693 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8298 -1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3198 -2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3441 -2.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -0.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 -3.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -1.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 3.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 2.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 2.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9194 1.8268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5176 2.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5176 0.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9194 0.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3052 -0.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4471 -1.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5654 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 165704 > O=C(NC1=C2N(CCCC2=CC=C1)C(=O)C3=CC=CO3)C4=CC=CO4 > 8e01f06627f6c1bc $$$$ 165705 ROtclserve11150011362D 0 0.00000 0.000001117263 22 24 0 0 0 0 0 0 0 0 1 V2000 2.9681 1.9878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -2.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 3 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 165705 > 72696-21-0 > S=C1OC2=CC=CC3=C2N1CCC3 > 765ebe11f7b328d0 $$$$ 165706 ROtclserve11150011362D 0 0.00000 0.000001117265 3 2 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M RAD 1 2 2 M END > 165706 > 7447-39-4 > Cl[Cu]Cl > 5e65b835e3bf9c2a $$$$ 165707 ROtclserve11150011362D 0 0.00000 0.000001117266 37 40 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 165707 > 37045-34-4 > NC1=CC=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=C1 > 82232bacdcb539a1 $$$$ 165708 ROtclserve11150011362D 0 0.00000 0.000001117269 35 38 0 0 0 0 0 0 0 0 1 V2000 4.6660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 1 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165708 > 75775-75-6 > ClC1=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=CC=C1 > 8374c6da51f756b4 $$$$ 165709 ROtclserve11150011362D 0 0.00000 0.000001117273 35 38 0 0 0 0 0 0 0 0 1 V2000 8.1301 2.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 1 7 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165709 > 64895-33-6 > BrC1=CC=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=C1 > 9dd147f6a2a615ad $$$$ 165710 ROtclserve11150011362D 0 0.00000 0.000001117276 35 38 0 0 0 0 0 0 0 0 1 V2000 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165710 > 3779-24-6 > N(C1=CC=CC=C1)C2=C3C=CC=CC3=NC4=CC=CC=C24 > 9ac6bc3451945ac1 $$$$ 165711 ROtclserve11150011362D 0 0.00000 0.000001117278 38 41 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165711 > 75651-13-7 > CC1=CC=CC(=C1)NC2=C3C=CC=CC3=NC4=C2C=CC=C4 > e4ace58fd80c5322 $$$$ 165712 ROtclserve11150011362D 0 0.00000 0.000001117283 38 41 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165712 > 75651-09-1 > CC1=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=CC=C1 > f52bd5d588349399 $$$$ 165713 ROtclserve11150011362D 0 0.00000 0.000001117287 41 44 0 0 0 0 0 0 0 0 1 V2000 8.1301 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 165713 > 75651-10-4 > CCC1=CC=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=C1 > 3669dbb04edae0c6 $$$$ 165714 ROtclserve11150011362D 0 0.00000 0.000001117301 42 45 0 0 0 0 0 0 0 0 1 V2000 8.9962 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6862 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 165714 > CCOC1=CC=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=C1 > b462480149832095 $$$$ 165715 ROtclserve11150011362D 0 0.00000 0.000001117318 39 42 0 0 0 0 0 0 0 0 1 V2000 8.1301 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 165715 > 75651-12-6 > COC1=CC=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=C1 > 210d14819e9c618c $$$$ 165716 ROtclserve11150011362D 0 0.00000 0.000001117323 35 38 0 0 0 0 0 0 0 0 1 V2000 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 165716 > 62383-00-0 > FC1=CC=C(NC2=C3C=CC=CC3=NC4=C2C=CC=C4)C=C1 > 7ae587861c9ae953 $$$$ 165717 ROtclserve11150011362D 0 0.00000 0.00000122037 34947-31-4 38 39 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 10.1301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.0241 -1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 15 17 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M CHG 4 5 -1 8 1 10 -1 17 1 M END > 165717 > 34947-31-4 > COS([O-])(=O)=O.C[N+]1=C2C=CC=CC2=C(N=[N+]=[N-])C3=C1C=CC=C3 > 35cc46826c3dfe5e $$$$ 165718 ROtclserve11150011362D 0 0.00000 0.00000122038 55203-19-5 36 37 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.0241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4659 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 13 15 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 5 -1 15 1 M END > 165718 > 55203-19-5 > COS([O-])(=O)=O.C[N+]1=C2C=CC=CC2=C(Cl)C3=C1C=CC=C3 > 57ddb7a5a5944437 $$$$ 165719 ROtclserve11150011362D 0 0.00000 0.000001117332 34 36 0 0 0 0 0 0 0 0 2 V2000 3.9732 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -2.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.5157 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2543 2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 -1.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -0.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -2.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -3.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 2.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 2.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 3.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 3.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 0.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 1.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -0.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -0.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -1.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 6 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 M CHG 1 6 1 M END > 165719 > 42790-42-1 > C1C[N+]2(CCN1CC2)CC3=CC=CC=C3 > 11cfd3220321a9c3 $$$$ 165720 ROtclserve11150011362D 0 0.00000 0.000001117334 35 37 0 0 0 0 0 0 0 0 2 V2000 3.9732 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -2.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.5157 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2543 2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 -1.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -0.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -2.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -3.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 2.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 2.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 3.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 3.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 0.8617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 0.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 1.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -0.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -0.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -1.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 6 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 M CHG 1 6 1 M END > 165720 > 42790-41-0 > C1C[N+]2(CCC1CC2)CC3=CC=CC=C3 > e5a28a58475c3828 $$$$ 165721 ROtclserve11150011362D 0 0.00000 0.000001117336 48 51 0 0 0 0 0 0 0 0 2 V2000 4.7497 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.9313 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3228 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.0347 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 -2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 2.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 1.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8271 1.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2463 2.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 2.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 1.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 2.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 2.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -2.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -3.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -3.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -1.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 3.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 3.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 9 14 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 6 13 1 0 0 0 0 1 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M CHG 2 6 1 9 1 M END > 165721 > 42790-43-2 > C1C[N+]2(CC[N+]1(CC2)CC3=CC=CC=C3)CC4=CC=CC=C4 > 2b4b7ea95cded0a1 $$$$ 165750 ROtclserve11150011362D 0 0.00000 0.000001117341 41 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2010 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 4.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 3.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 15 1 0 0 0 0 1 12 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 165750 > 20061-84-1 > CCOP(=O)(OCC)C=CNC1CCCCC1 > 4d3b2eb450e87635 $$$$ 165751 ROtclserve11150011362D 0 0.00000 0.000001117359 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 165751 > CCOC(=O)C1=C(C)CC(=O)NC1=O > 5f5446309ccdd6cf $$$$ 165752 ROtclserve11150011362D 0 0.00000 0.000001117367 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 165752 > CCOC(=O)C1=C(C)C(=C(O)N=C1O)Br > 8b36b89f5d2d7291 $$$$ 165754 ROtclserve11150011362D 0 0.00000 0.000001117373 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.7409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8581 3.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.7591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -2.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 1.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 0.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 0.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 1.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 2.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 2.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 2.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0342 3.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2611 4.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 4.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 4.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 4.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 3.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -0.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -3.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -4.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -3.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 165754 > CN1CC(=O)N(CC=C(C)CC[CH]2OC2(C)C)C1=O > 254e81c358c1fd1c $$$$ 165755 ROtclserve11150011362D 0 0.00000 0.000001117398 35 35 0 0 0 0 0 0 0 0 1 V2000 6.5000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8660 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 1.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8291 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6760 0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9030 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9030 2.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6760 3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8291 3.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -3.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -2.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 2 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 165755 > 37715-31-4 > CC(=O)OCC=C(C)CC[CH]1OC1(C)C > 0b05ce298538c473 $$$$ 165756 ROtclserve11150011362D 0 0.00000 0.000001117413 73 79 0 0 0 0 0 0 0 0 1 V2000 7.3793 1.5536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7861 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1983 3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 4.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 4.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0063 5.2078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -1.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5604 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9671 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -3.2078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0604 -3.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 -3.2078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1944 -2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -4.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -5.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -4.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -5.2078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6585 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 -4.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3905 -5.2078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6585 -5.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 -4.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8694 -1.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 -0.1690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 1.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 0.5355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5659 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7806 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1873 3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 2.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 3.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 4.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 0.3979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3978 1.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 -2.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1385 -1.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -3.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -4.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -2.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 -1.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -2.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 -5.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -5.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 -3.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -2.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6585 -2.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0614 -3.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6585 -5.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2555 -5.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 1.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -0.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -0.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -0.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -1.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 2.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 3.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 9 31 1 0 0 0 0 1 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 9 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 35 41 1 0 0 0 0 2 42 1 0 0 0 0 42 43 2 0 0 0 0 5 43 1 0 0 0 0 1 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 M END > 165756 > ClC1=CC=C(C=C1)[CH]2CC3(C[CH](N2)C4=CC=C(Cl)C=C4)SSC5(C[CH](N[CH](C5)C6=CC=C(Cl)C=C6)C7=CC=C(Cl)C=C7)S3 > cd5782b9154a2883 $$$$ 165757 ROtclserve11150011362D 0 0.00000 0.000001117427 45 47 0 0 0 0 0 0 0 0 1 V2000 5.3104 -5.0942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -3.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -0.0064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 3.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.5626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 0.9446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -0.0064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -4.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -3.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -4.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -1.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -2.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -1.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 0.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 0.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 3.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 4.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 3.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 1.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 2.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -1.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -2.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -1.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 165757 > ClCCN1CCC2(CC1)SSC3(CCN(CCCl)CC3)S2 > ce65147e7356aa3b $$$$ 165758 ROtclserve11150011362D 0 0.00000 0.000001117452 36 37 0 0 0 0 0 0 0 0 2 V2000 11.5263 1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 4 1 -1 2 1 23 1 25 -1 M END > 165758 > NC(=N)NC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O > c8a5336678de7f6e $$$$ 165759 ROtclserve11150011362D 0 0.00000 0.000001117456 34 35 0 0 0 0 0 0 0 0 2 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 165759 > NC(=N)NC1=CC=C(C=C1)C(=O)OC2=C(Cl)C=C(C=C2)[N+]([O-])=O > bbfde0ff83c57797 $$$$ 165760 ROtclserve11150011362D 0 0.00000 0.000001117461 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 165760 > NC1=CC(=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O)O > 5cddc359b97b0193 $$$$ 165761 ROtclserve11150011362D 0 0.00000 0.000001117463 44 46 0 0 0 0 0 0 0 0 1 V2000 5.4805 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -0.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 -2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0858 -2.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 -3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 -3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -0.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 3.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 3.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 -4.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -3.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 -3.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -4.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -2.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -2.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 165761 > 40535-19-1 > COC1=CC2=C(C=C1OC)C(CCC2)=CC(=O)N3CCCC3=O > 7e4f1837f56016ac $$$$ 165762 ROtclserve11150011362D 0 0.00000 0.000001117471 45 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 -1.4411 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 5.2217 -3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 -3.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -2.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5020 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 -2.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 -2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3138 -2.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 -1.0925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4734 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 -0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 2.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0554 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 3.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 3.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -4.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 -3.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -4.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -4.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -3.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 -0.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -0.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 1.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 0.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 0.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 1.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5923 1.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3654 2.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 4.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 4.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 3.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 12 18 1 0 0 0 0 2 14 1 0 0 0 0 2 7 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 165762 > COC1=CC2=C(C=C1OC)C3=CC(=O)N4CCC[C]45O[S](=O)O[C]35CC2 > 9c26131325c4eed5 $$$$ 165763 ROtclserve11150011362D 0 0.00000 0.000001117491 38 39 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 165763 > CN(C)C1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)[N+]([O-])=O)C > 970435da5ae69587 $$$$ 165764 ROtclserve11150011362D 0 0.00000 0.000001117493 23 25 0 0 0 0 0 0 0 0 1 V2000 4.6260 0.9366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 1.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4425 -0.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5944 1.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 165764 > 20492-07-3 > O=C1OC(=NC2=C1C=CC=C2)C3=CC=CO3 > efe51ff4d593622d $$$$ 165765 ROtclserve11150011362D 0 0.00000 0.000001117495 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 165765 > 60696-76-6 > ClC1=CC(=C(Cl)C=C1)NNC2=C(Cl)C=CC(=C2)Cl > d09c55b8991eb70e $$$$ 165766 ROtclserve11150011362D 0 0.00000 0.000001117498 34 35 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 165766 > 3619-83-8 > C[P](=S)(C1=CC=CC=C1)[P](C)(=S)C2=CC=CC=C2 > 6f14f98554f7290f $$$$ 165767 ROtclserve11150011362D 0 0.00000 0.000001117523 32 31 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.1340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 1.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 1.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 165767 > 3790-23-6 > CCP(=S)(CC)P(=S)(CC)CC > 93c7e4a2b71fb2d5 $$$$ 165768 ROtclserve11150011362D 0 0.00000 0.00000122059 3040-69-5 34 34 0 0 0 0 0 0 0 0 1 V2000 3.5823 0.6387 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -1.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -1.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 0.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 1.0017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 1.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 1.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 2.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -0.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -0.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 2.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 1.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 1.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 -0.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -0.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 165768 > 3040-69-5 > CCP(CC)(CC)C1=CC=CC=C1 > 34e601c2ad0742bc $$$$ 165769 ROtclserve11150011362D 0 0.00000 0.00000122060 999-99-9 36 35 0 0 0 0 0 0 0 0 1 V2000 3.5823 0.0376 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1804 0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0464 0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9124 0.5376 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -0.3772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 0.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -0.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -1.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 1.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 0.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 -0.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -0.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -1.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 -2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -2.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 1.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 2.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 2.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6479 -0.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -0.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 M END > 165769 > 999-99-9 > CCP(CC)(CC)CCCCI > 74ccc05ccc2cd748 $$$$ 165770 ROtclserve11150011362D 0 0.00000 0.000001117548 48 51 0 0 0 0 0 0 0 0 2 V2000 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2679 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 1 28 2 0 0 0 0 2 29 1 0 0 0 0 4 7 2 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 2 1 29 -1 M END > 165770 > 14796-86-2 > [O-][N+](=O)C1=CC=CC(=C1)N=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > e1cc1e940eb16dfd $$$$ 165771 ROtclserve11150011362D 0 0.00000 0.000001117552 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 165771 > 41988-52-7 > COC1=CC=C(NC(=N)NC#N)C=C1 > a0a0eeee8be66c54 $$$$ 165772 ROtclserve11150011362D 0 0.00000 0.000001117558 26 28 0 0 0 0 0 0 0 0 1 V2000 5.5244 2.2744 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 16 18 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 165772 > IC1=C(C=CC=C1)C2=NC3=C(C=CC=C3)C(=O)O2 > 83e3b0039837dfa6 $$$$ 165773 ROtclserve11150011362D 0 0.00000 0.000001117560 51 50 0 0 0 0 0 0 0 0 1 V2000 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 M END > 165773 > 21078-87-5 > CCCCCCCCCCC[CH](O)CCCC > a7350b60d0527ad6 $$$$ 165774 ROtclserve11150011362D 0 0.00000 0.00000122065 999-99-9 51 50 0 0 0 0 0 0 0 0 1 V2000 5.1646 0.4354 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 2.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 0.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 1.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 1.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 2.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 0.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -0.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -0.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -1.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -0.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 1.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 -0.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 0.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 0.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 2.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 0.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 0.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -2.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 2.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 3.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -3.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -3.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 3.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 2.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 M END > 165774 > 999-99-9 > CCCCP(CCCC)(CCCC)C(C)C > 9264fd65556950bd $$$$ 165775 ROtclserve11150011362D 0 0.00000 0.000001117564 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5411 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 1.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 165775 > 73627-29-9 > CCNCCN1C=CC=C1 > 0688ac760426cdeb $$$$ 165776 ROtclserve11150011362D 0 0.00000 0.000001117588 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 165776 > 2602-36-0 > CC1=C(C=C(C(O)=O)C(=N1)C)C(O)=O > 5094883e81d68f1d $$$$ 165777 ROtclserve11150011362D 0 0.00000 0.000001117592 32 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 165777 > 32039-09-1 > CCN(CC)CCCNC(C)=O > d6b5d847099ed9e8 $$$$ 165778 ROtclserve11150011362D 0 0.00000 0.000001117607 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 15 2 0 0 0 0 13 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 165778 > CC(=O)NC1=CC=C(Br)C(=N1)NC(C)=O > b8863bde97d406a9 $$$$ 165779 ROtclserve11150011362D 0 0.00000 0.000001117609 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 165779 > CC1=C(NC(=O)CS)C(=CC=C1)Cl > 1b2a921927c93bce $$$$ 165780 ROtclserve11150011362D 0 0.00000 0.000001117620 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 165780 > CC1=CC=C(CNCCCl)C=C1 > 0a8a755834cf9e7d $$$$ 165781 ROtclserve11150011362D 0 0.00000 0.000001117645 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 165781 > 17283-16-8 > CC1=C(C)C=C(CC(O)=O)C=C1 > 6b26a7257f8692b1 $$$$ 165782 ROtclserve11150011362D 0 0.00000 0.000001117655 33 33 0 0 0 0 0 0 0 0 1 V2000 3.2321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > 165782 > 4667-61-2 > CC(C)(CO)CN1CCCCC1 > 55a7247eee88410d $$$$ 165783 ROtclserve11150011362D 0 0.00000 0.000001117672 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 165783 > 530-40-5 > CCN(CC)C(=O)C1=CC=NC=C1 > 3bb82c440e25a8b3 $$$$ 165784 ROtclserve11150011362D 0 0.00000 0.000001117683 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165784 > 6449-46-3 > C[CH](CN)OCC1=CC=CC=C1 > 9453351d897cb5e8 $$$$ 165785 ROtclserve11150011362D 0 0.00000 0.000001117703 27 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 165785 > 34876-10-3 > CC(C)=CC(=O)OC(=O)C=C(C)C > 4a08801ece0ad953 $$$$ 165786 ROtclserve11150011362D 0 0.00000 0.000001117706 26 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 165786 > CN[CH](C)C1=CC=C(C)C=C1 > dd8fa06a4c1c24de $$$$ 165787 ROtclserve11150011362D 0 0.00000 0.000001117712 35 34 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 M END > 165787 > 70289-17-7 > CCCN(CCC)CCCCO > 4be3616e003e812a $$$$ 165788 ROtclserve11150011362D 0 0.00000 0.000001117720 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 165788 > 54845-40-8 > COC(=O)[CH](O)C1=CC=CC(=C1)OC > cacf5b8e694b29d2 $$$$ 165789 ROtclserve11150011362D 0 0.00000 0.000001117745 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 165789 > 22993-76-6 > CCNCC1=CC=C(OC)C=C1 > bf6b3977b8a609f2 $$$$ 165790 ROtclserve11150011362D 0 0.00000 0.000001117770 27 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165790 > 38025-52-4 > CN(CCS)CC1=CC=CC=C1 > 6bb11fad4efcb456 $$$$ 165791 ROtclserve11150011362D 0 0.00000 0.000001117795 43 42 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 M END > 165791 > 7311-30-0 > CCCCCCCCCCCCNC > f5f9c8e3cccdaa89 $$$$ 165792 ROtclserve11150011362D 0 0.00000 0.000001117796 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165792 > C[CH](N)COCC1=CC=CC=C1 > d2656e1d4386a4b9 $$$$ 165793 ROtclserve11150011362D 0 0.00000 0.000001117814 27 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165793 > 66022-28-4 > CN[CH](C)COC1=CC=CC=C1 > 231acb65cad7d045 $$$$ 165794 ROtclserve11150011362D 0 0.00000 0.000001117827 25 25 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 165794 > 6437-46-3 > COC1=C(OCC(C)=O)C=CC=C1 > 98994edea95945dc $$$$ 165795 ROtclserve11150011362D 0 0.00000 0.000001117845 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 165795 > 39590-62-0 > CC1=C(NC(=O)CCCl)C(=CC=C1)Cl > 5652ac576afe4c76 $$$$ 165796 ROtclserve11150011362D 0 0.00000 0.000001117870 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 165796 > 2096-86-8 > CC(=O)CC1=CC=C(C)C=C1 > b6b3ec4230af1ebc $$$$ 165797 ROtclserve11150011362D 0 0.00000 0.000001117879 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 165797 > CCN(CCS)CC1=CC=CC=C1 > 328f4315820f257d $$$$ 165798 ROtclserve11150011362D 0 0.00000 0.000001117904 42 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > 165798 > 5498-83-9 > COCCOCCOCCOCCOCCN > a6d405d016df5f05 $$$$ 165799 ROtclserve11150011362D 0 0.00000 0.000001117908 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 165799 > 70289-11-1 > CC(C)C(=O)NC1=C(C)C=CC=C1Cl > 0b5244ac1c40b6ab $$$$ 165800 ROtclserve11150011362D 0 0.00000 0.000001117919 27 27 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 165800 > 20116-65-8 > COC(=O)C1=C(C=C(C)C=C1)C(=O)OC > 002265bee085c4b0 $$$$ 165801 ROtclserve11150011362D 0 0.00000 0.000001117924 36 35 0 0 0 0 0 0 0 0 1 V2000 4.9641 0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 165801 > CCOC(=O)[C](O)(CC)CCC(C)C > cf473f4d55569e62 $$$$ 165802 ROtclserve11150011362D 0 0.00000 0.000001117932 28 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 165802 > 75908-61-1 > CCOC(=O)[CH](Cl)C1=CC=C(OC)C=C1 > 7811534fb26160b9 $$$$ 165803 ROtclserve11150011362D 0 0.00000 0.000001117955 33 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 165803 > 36276-69-4 > CCOC(=O)C=C(C)N1CCCCC1 > 4d7ce39e195bb026 $$$$ 165804 ROtclserve11150011362D 0 0.00000 0.000001117968 28 28 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 165804 > 70661-09-5 > CC(=O)COC1=C(NC(C)=O)C=CC=C1 > f05e7784bbf12b61 $$$$ 165805 ROtclserve11150011362D 0 0.00000 0.000001117983 28 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 165805 > 6933-00-2 > CCN(C(=O)CCl)C1=C(C)C=CC=C1 > 1f4fdc1be3871b39 $$$$ 165806 ROtclserve11150011362D 0 0.00000 0.000001117998 31 31 0 0 0 0 0 0 0 0 2 V2000 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 165806 > CCCCOC1=C(CO)C=CC(=C1)[N+]([O-])=O > 124d15df1573ea2d $$$$ 165807 ROtclserve11150011362D 0 0.00000 0.000001118002 38 37 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 M END > 165807 > 39984-57-1 > CCCN(CCC)CCCCCO > 2541fa595c2e72cf $$$$ 165808 ROtclserve11150011362D 0 0.00000 0.000001118010 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 165808 > 1077-18-5 > CCCCN=CC1=CC=CC=C1 > 9dacf224cdc75f91 $$$$ 165809 ROtclserve11150011362D 0 0.00000 0.000001118030 29 30 0 0 0 0 0 0 0 0 1 V2000 4.8535 -1.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.3854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8366 1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 3.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 1.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 1.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4682 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 0.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 0.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 165809 > 5733-86-8 > OC(=O)[CH]1CN(CC2=CC=CC=C2)C(=O)C1 > 7e4c20175b3f7381 $$$$ 165810 ROtclserve11150011362D 0 0.00000 0.000001118049 23 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 165810 > 40771-29-7 > CC(=O)C1=C2C=CC=NC2=C(O)C(=C1)I > c5e9d6915a46bb1f $$$$ 165811 ROtclserve11150011362D 0 0.00000 0.000001118051 35 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > 165811 > CCOC(=O)CN1CCC(CC1)C(=O)OC > 2e8e08215527fbed $$$$ 165812 ROtclserve11150011362D 0 0.00000 0.000001118052 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 165812 > CC[CH](Br)C(=O)NC1=C(C)C=CC=C1Cl > a3d501d7389471d5 $$$$ 165813 ROtclserve11150011362D 0 0.00000 0.000001118077 35 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 1.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4543 0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 0.8895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 1.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4059 -0.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 0.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 1.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -0.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -1.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7137 -1.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 -1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 -0.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 165813 > COC(=O)[CH]1CC(C)(C)N(C)C1(C)C > 72067ca1474793b6 $$$$ 165814 ROtclserve11150011362D 0 0.00000 0.000001118091 29 29 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 165814 > 4591-56-4 > CCOC(=O)C1=CC(=CN=C1)C(=O)OCC > 9e901b98bdf7e16d $$$$ 165815 ROtclserve11150011362D 0 0.00000 0.000001118110 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4921 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 165815 > 88612-26-4 > CC1=C(N2C(=O)CCC2=O)C(=CC=C1)C > 5590f3d10d0cd9b5 $$$$ 165816 ROtclserve11150011362D 0 0.00000 0.000001118111 30 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 165816 > 83027-70-7 > CCC[CH](C(O)=O)C1=C(C)C=CC=C1 > e372ab11880b7810 $$$$ 165817 ROtclserve11150011362D 0 0.00000 0.000001118129 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 3.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 2.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 2.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 165817 > 51673-11-1 > CC1=CC(=C(OC[CH]2CO2)C(=C1)C)C > 462372253e0cddff $$$$ 165818 ROtclserve11150011362D 0 0.00000 0.000001118148 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 165818 > 54054-63-6 > CC(=C)C(=O)NC1=C(C)C=CC=C1C > c761df8cca7be94a $$$$ 165819 ROtclserve11150011362D 0 0.00000 0.000001118151 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 165819 > 54860-84-3 > CCOC(=O)[CH](C)NC1=CC=CC=C1 > bfb226caaab0e81c $$$$ 165820 ROtclserve11150011362D 0 0.00000 0.000001118170 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 165820 > 33007-33-9 > CCOC(=O)C(=CNC1=NC(=CC=C1)N)C(=O)OCC > f4933050d88b2adb $$$$ 165821 ROtclserve11150011362D 0 0.00000 0.000001118177 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 9 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 165821 > 13391-38-3 > Cl[CH](C1=CC=CC=C1)C2=CC=C(Br)C=C2 > d6ac8eac7e831452 $$$$ 165822 ROtclserve11150011362D 0 0.00000 0.000001118187 42 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 M END > 165822 > CCCCCCCCC[CH](C)NC(=O)CCl > 914dd2d3abd550ef $$$$ 165823 ROtclserve11150011362D 0 0.00000 0.000001118195 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 165823 > 15855-37-5 > CCN(CC)CCNCC1=CC=CC=C1 > 7708635594595b08 $$$$ 165824 ROtclserve11150011362D 0 0.00000 0.000001118220 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 165824 > 5005-37-8 > ClC1=CC=C(C=C1)[CH](C#N)C2=CC=CC=N2 > 64bffa9dc551a7e2 $$$$ 165825 ROtclserve11150011362D 0 0.00000 0.000001118230 32 33 0 0 0 0 0 0 0 0 1 V2000 5.5201 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 2.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -1.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 1.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 0.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 3.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 0.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 165825 > 5678-07-9 > CN1N(C(=O)C(=C1C)CC(O)=O)C2=CC=CC=C2 > da571aea9c49c3ba $$$$ 165826 ROtclserve11150011362D 0 0.00000 0.000001118244 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 165826 > 26887-10-5 > CCC[CH](C)[CH](C#N)C1=CC=CC=C1 > b40e88c4c7b0eb14 $$$$ 165827 ROtclserve11150011362D 0 0.00000 0.000001118259 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 3.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 0.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 165827 > CC1=C(NC(=O)CN2C=CC=C2)C(=CC=C1)Cl > 1e2d40133bc5d0a5 $$$$ 165828 ROtclserve11150011362D 0 0.00000 0.000001118274 37 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 165828 > 84434-83-3 > CCN(CC)CCNCC1=CC=C(Cl)C=C1 > f2340fb502099140 $$$$ 165829 ROtclserve11150011362D 0 0.00000 0.000001118293 42 41 0 0 0 0 0 0 0 0 1 V2000 12.3923 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 165829 > 32322-87-5 > CCCCCCCCCCCNC(=O)CCl > 9595effd4da2e0d0 $$$$ 165830 ROtclserve11150011362D 0 0.00000 0.000001118299 40 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 165830 > 85169-43-3 > CCN(CC)CCS[CH](CO)C1=CC=CC=C1 > 4fc9546cc324daad $$$$ 165831 ROtclserve11150011362D 0 0.00000 0.000001118324 30 31 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 165831 > 29579-11-1 > NC(=O)C1=C(OCC2=CC=CC=C2)C=CC=C1 > 849634b4b4675c47 $$$$ 165832 ROtclserve11150011362D 0 0.00000 0.000001118338 34 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 165832 > 6827-40-3 > CCOC(=O)C(=CC1=CC=C(Cl)C=C1)C(=O)OCC > f0a29da3e9266257 $$$$ 165833 ROtclserve11150011362D 0 0.00000 0.000001118342 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 165833 > 1722-07-2 > OCC1=C(NCC2=CC=CC=C2)C=CC=C1 > e2296023e7f58d78 $$$$ 165834 ROtclserve11150011362D 0 0.00000 0.000001118367 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 165834 > 51570-52-6 > CNC1=C(CC2=CC=CC=C2)C=CC=C1 > 4d3b53dc763fcf31 $$$$ 165835 ROtclserve11150011362D 0 0.00000 0.000001118380 37 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 165835 > 793-15-7 > FC(F)(F)C1=CC=CC(=C1)NC(=O)CN2CCCCC2 > 3195e9943cba9558 $$$$ 165836 ROtclserve11150011362D 0 0.00000 0.000001118392 35 33 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8554 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5683 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7953 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9483 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0123 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 9 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 165836 > CC(C)OCCCNC(N)=N.OS(O)(=O)=O > eac8388af8cf4e22 $$$$ 165837 ROtclserve11150011362D 0 0.00000 0.000001118393 27 27 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 3 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 165837 > C[CH](CC#N)OC(=O)C1=CC(=CC=C1)[N+]([O-])=O > 5cf3fdacfe2079f9 $$$$ 165838 ROtclserve11150011362D 0 0.00000 0.000001118409 26 26 0 0 0 0 0 0 0 0 1 V2000 4.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 165838 > 17641-40-6 > NNS(=O)(=O)C1=CC=C(OCC(O)=O)C=C1 > e61979fd0bcce2cf $$$$ 165839 ROtclserve11150011362D 0 0.00000 0.000001118415 67 67 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 8.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 8.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 8.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 9.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > 165839 > 1590-67-6 > CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=C(NN)C=C1 > a9bd78268cda0795 $$$$ 165840 ROtclserve11150011362D 0 0.00000 0.000001118422 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 165840 > 16798-45-1 > CCOC(=O)C(C(=O)NC1=CC=CC=C1)C(=O)OCC > 7feaf0b699ea06ee $$$$ 165841 ROtclserve11150011362D 0 0.00000 0.000001118442 45 44 0 0 0 0 0 0 0 0 1 V2000 13.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 165841 > 2877-29-4 > CCCCCCCCCCCCNC(=O)CCl > faad3c3d3521f4e1 $$$$ 165842 ROtclserve11150011362D 0 0.00000 0.000001118446 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 165842 > 26878-40-0 > CCC[CH](C)[CH](C(O)=O)C1=CC=CC=C1 > 41726aedc0ac7828 $$$$ 165843 ROtclserve11150011362D 0 0.00000 0.000001118466 44 44 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > 165843 > 94372-75-5 > CCN(CC)CCN(CCO)CC1=CC=CC=C1 > 508773f8210fbd3a $$$$ 165844 ROtclserve11150011362D 0 0.00000 0.000001118487 40 40 0 0 0 0 0 0 0 0 1 V2000 4.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 165844 > 90207-18-4 > CSCC[C](CCN(C)C)(C#N)C1=CC=CC=C1 > 540fba1c42fa4aa3 $$$$ 165845 ROtclserve11150011362D 0 0.00000 0.000001118490 41 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 165845 > 92726-05-1 > CCCCN(CCCC)C1=CC=C(C=C1)C(O)=O > c805997c664107df $$$$ 165846 ROtclserve11150011362D 0 0.00000 0.000001118494 52 51 0 0 0 0 0 0 0 0 1 V2000 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1445 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7645 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > 165846 > CCCCCCCCCOCCOCCOCCN > 8e5a4865824a1234 $$$$ 165847 ROtclserve11150011362D 0 0.00000 0.000001118498 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 165847 > 57605-08-0 > CN[CH](CC1=CC=CC=C1)C2CCCCC2 > 816514a58d45550a $$$$ 165848 ROtclserve11150011362D 0 0.00000 0.000001118512 38 39 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 165848 > 51688-31-4 > COC(=O)CNC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=C2 > f2d91dc814bb9ac1 $$$$ 165849 ROtclserve11150011362D 0 0.00000 0.000001118520 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 13 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 165849 > CC1=CC=CC(=C1NC(=O)[CH](Cl)C2=CC=CC=C2)C > 803cf135b3b6ab2d $$$$ 165850 ROtclserve11150011362D 0 0.00000 0.000001118532 51 50 0 0 0 0 0 0 0 0 1 V2000 14.9904 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > 165850 > 32322-48-8 > CCCCCCCCCCCCCCNC(=O)CCl > 406a84ed74cb9cb0 $$$$ 165851 ROtclserve11150011362D 0 0.00000 0.000001118542 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 165851 > 93027-02-2 > CN[CH](CC1=CC=CC=C1)C2=CC=C(OC)C=C2 > 31ba7f136ad74497 $$$$ 165852 ROtclserve11150011362D 0 0.00000 0.000001118567 41 42 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 165852 > 80235-78-5 > CN[CH](CC1=CC=CC=C1)C2=CC=C(OC)C(=C2)OC > 9c53b66237ec244a $$$$ 165853 ROtclserve11150011362D 0 0.00000 0.000001118574 40 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 165853 > 90207-19-5 > CCN[CH](CC1=CC=CC=C1)C2=CC=C(OC)C=C2 > e9ade0afc5419c61 $$$$ 165854 ROtclserve11150011362D 0 0.00000 0.000001118583 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 165854 > C[CH](COCC1=CC=CC=C1)NCC2=CC=CC=C2 > 14ec9a2e6d7bde10 $$$$ 165855 ROtclserve11150011362D 0 0.00000 0.000001118597 55 54 0 0 0 0 0 0 0 0 1 V2000 17.5885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 M END > 165855 > 1838-07-9 > CCCCCCCCCCCCCCCCCN > d84f5a06cbfe56df $$$$ 165856 ROtclserve11150011362D 0 0.00000 0.000001118599 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 165856 > ClCCC(=O)N[CH](CC1=CC=CC=C1)C2=CC=CC=C2 > 8c886eed36e209be $$$$ 165857 ROtclserve11150011362D 0 0.00000 0.000001118624 50 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 165857 > 26878-41-1 > CC[CH](C)[CH](C(=O)OCCN(CC)CC)C1=CC=CC=C1 > ebef4be8efb2c9cf $$$$ 165858 ROtclserve11150011362D 0 0.00000 0.000001118646 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 165858 > C(COCC1=CC=CC=C1)NCCOCC2=CC=CC=C2 > acb156670fe2496d $$$$ 165859 ROtclserve11150011362D 0 0.00000 0.000001118663 52 51 0 0 0 0 0 0 0 0 1 V2000 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 165859 > CCCCCCCCCCCCSCCNC(=O)CCl > 916846322f2f4460 $$$$ 165860 ROtclserve11150011362D 0 0.00000 0.000001118680 44 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 165860 > CCN(CC)CCCCCOC(=O)C1=CC=CC=C1 > cb48bf4aa23a5c9b $$$$ 165861 ROtclserve11150011362D 0 0.00000 0.000001118689 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 165861 > C[CH](O)COC1=CC=C(OCC2=CC=CC=C2)C=C1 > 2a437d5b77abc2c2 $$$$ 165862 ROtclserve11150011362D 0 0.00000 0.000001118694 48 48 0 0 0 0 0 0 0 0 1 V2000 8.0000 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1340 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 1.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 2.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 2.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 2.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 165862 > 90207-20-8 > CC[CH](C)[C](CCN(CC)CC)(C#N)C1=CC=CC=C1 > ccaab64cbd2786ae $$$$ 165863 ROtclserve11150011362D 0 0.00000 0.000001118704 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 18 21 2 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165863 > COC1=CC(=CC=C1)C(=O)[CH](CCC#N)C2=CC=CC=C2 > b7401475dc63e166 $$$$ 165864 ROtclserve11150011362D 0 0.00000 0.000001118727 60 59 0 0 0 0 0 0 0 0 1 V2000 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 M END > 165864 > 36749-80-1 > CCCCCCCCCCCCOCCOCCOCC(N)=O > 63a676256d95e370 $$$$ 165865 ROtclserve11150011362D 0 0.00000 0.000001118736 38 40 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 165865 > 60709-95-7 > C(OC1=CC=C(NC2=CC=CC=C2)C=C1)C3=CC=CC=C3 > 079f0cbfe997e4b1 $$$$ 165866 ROtclserve11150011362D 0 0.00000 0.000001118743 63 62 0 0 0 0 0 0 0 0 1 V2000 18.4545 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 M END > 165866 > 29194-41-0 > CCCCCCCCCCCCCCCCCCNC(=O)CCl > 0edd01d2d06f0298 $$$$ 165867 ROtclserve11150011362D 0 0.00000 0.000001118747 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 165867 > 2572-38-5 > CCN(CC)CCOC(=O)CC1=CC=CC=C1 > 69d5e57eb0d86068 $$$$ 165868 ROtclserve11150011362D 0 0.00000 0.000001118755 49 50 0 0 0 0 0 0 0 0 1 V2000 6.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -2.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -0.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -2.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 165868 > 7012-60-4 > CCOC(=O)C(CC1=CC=C(Cl)C=C1)(CC2=CC=C(Cl)C=C2)C(=O)OCC > a5b378c04b551dfe $$$$ 165869 ROtclserve11150011362D 0 0.00000 0.000001118766 57 58 0 0 0 0 0 0 0 0 1 V2000 3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7584 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 1 6 1 0 0 0 0 16 18 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 165869 > CCC(CC)(COS(=O)(=O)C1=CC=C(C)C=C1)COS(=O)(=O)C2=CC=C(C)C=C2 > bc90265e8034dfb6 $$$$ 165870 ROtclserve11150011362D 0 0.00000 0.000001118791 47 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 165870 > 90207-22-0 > COC1=CC(=CC=C1)[CH](CC2=CC=CC=C2)NCC3=CC=CC=C3 > d0cba56b6b36c36a $$$$ 165871 ROtclserve11150011362D 0 0.00000 0.000001118816 57 60 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 2 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 2 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 29 30 2 0 0 0 0 7 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 165871 > C(N[CH](CC1=CC=CC=C1)C2=CC=C(OCC3=CC=CC=C3)C=C2)C4=CC=CC=C4 > fc1b093cd6acf817 $$$$ 165872 ROtclserve11150011362D 0 0.00000 0.000001118837 49 52 0 0 0 0 0 0 0 0 1 V2000 7.4223 -0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.3784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.2094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1622 1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 1.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.1604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7445 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3268 2.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9146 3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9091 3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3158 2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7281 1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 1.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 1.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 1.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 2.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 2.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 3.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2735 3.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9324 2.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 0.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3691 1.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -3.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 165872 > 51685-86-0 > O=C1[CH](CCSC2=CC=CC=C2)C(=O)N([CH]1C3=CC=CC=C3)C4=CC=CC=C4 > 64ef3620189dd452 $$$$ 165873 ROtclserve11150011362D 0 0.00000 0.000001118850 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 165873 > 20139-54-2 > CC(=O)CC(=O)NC1=C(C)C(=CC=C1)Cl > ad555f255d003ed1 $$$$ 165874 ROtclserve11150011362D 0 0.00000 0.000001118866 31 31 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 165874 > 41687-09-6 > CCOC1=C(NC(=O)CC(C)=O)C=CC=C1 > f7bb55e0ccf8f02b $$$$ 165875 ROtclserve11150011362D 0 0.00000 0.000001118891 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 165875 > 22016-03-1 > CC(=O)CC(=O)NC1=CC(=CC=C1)O > da0e303e46571cca $$$$ 165876 ROtclserve11150011362D 0 0.00000 0.000001118914 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 165876 > 50334-96-8 > CC(=O)CC(=O)NC1=CC(=C(C)C=C1)C > 55d2b8836dbf139e $$$$ 165877 ROtclserve11150011362D 0 0.00000 0.000001118938 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 165877 > 35354-87-1 > CC(=O)CC(=O)NC1=CC(=C(C=C1)C(O)=O)O > b9f1686e4bf730ea $$$$ 165878 ROtclserve11150011362D 0 0.00000 0.000001118958 26 26 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 165878 > 25233-49-2 > CC(=O)CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O > 782a57dd72461702 $$$$ 165879 ROtclserve11150011362D 0 0.00000 0.000001118982 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 165879 > 25233-50-5 > CC(=O)CC(=O)NC1=C(C)C=CC(=C1)Cl > 0a8dcc36f72fb06d $$$$ 165880 ROtclserve11150011362D 0 0.00000 0.000001118999 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 165880 > 80357-48-8 > CC(=O)CC(=O)NC1=C(C)C(=CC=C1)C > 72b297c877681617 $$$$ 165881 ROtclserve11150011362D 0 0.00000 0.000001119011 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 165881 > 25233-46-9 > CC(=O)CC(=O)NC1=CC(=CC=C1)C > 67c0bd019c3be731 $$$$ 165882 ROtclserve11150011362D 0 0.00000 0.000001119035 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 165882 > 52793-11-0 > COC1=C(NC(=O)CC(C)=O)C=C(Cl)C=C1 > 67009617ad572088 $$$$ 165883 ROtclserve11150011362D 0 0.00000 0.000001119047 30 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 165883 > 42414-19-7 > CC(=O)CC(=O)NC1=CC2=C(C=CC=C2)C=C1 > d6e494e6ad11d56a $$$$ 165884 ROtclserve11150011362D 0 0.00000 0.000001119072 42 42 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 165884 > 24304-50-5 > CC(=O)CC(=O)NC1=CC(=C(NC(=O)CC(C)=O)C=C1C)C > ebf4a855eb8c6f26 $$$$ 165885 ROtclserve11150011362D 0 0.00000 0.000001119080 46 47 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 2 0 0 0 0 20 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 165885 > 26947-28-4 > CC(=O)CC(=O)NC1=CC=C(C=C1Cl)C2=CC(=C(NC(=O)CC(C)=O)C=C2)Cl > e1f6973be7859872 $$$$ 165886 ROtclserve11150011362D 0 0.00000 0.000001119105 40 43 0 0 0 0 0 0 0 0 1 V2000 10.7446 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 1.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1246 -1.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7374 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3645 -1.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0644 1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 1.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 1.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 165886 > CC1=C2C=C(C=CC2=NC(=C1)O)C3=CC4=C(C=C3)N=C(O)C=C4C > 6bdd3232b2616889 $$$$ 165887 ROtclserve11150011362D 0 0.00000 0.000001119107 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8366 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 1.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7030 2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.1939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6456 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 0.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -1.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -1.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9157 0.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 1.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2615 -0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 165887 > 53092-73-2 > N[CH]1C[CH]2CC=C[CH](C1)C2 > cfb09e61232d4248 $$$$ 165888 ROtclserve11150011362D 0 0.00000 0.000001119115 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5686 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 1.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4350 2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.1939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3776 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0363 0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3946 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6175 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 0.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1919 0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4135 0.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -1.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8384 -1.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6478 0.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0579 1.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9935 -0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6580 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 165888 > 53092-70-9 > NNC(=O)[CH]1C[CH]2CC=C[CH](C2)C1 > 1fc9f798d43eb55b $$$$ 165889 ROtclserve11150011362D 0 0.00000 0.000001119127 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8366 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 1.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7030 2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.1939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6456 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 0.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -1.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -1.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9157 0.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 1.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2615 -0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 165889 > 66483-55-4 > CC(=O)[CH]1C[CH]2CC=C[CH](C2)C1 > 8f3291c11f2ed5be $$$$ 165890 ROtclserve11150011362D 0 0.00000 0.000001119138 50 52 0 0 0 0 0 0 0 0 1 V2000 4.5946 -1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -1.9578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 -0.3700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5946 -0.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 -1.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 0.5810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7856 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 1.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 2.3036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 1.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 5.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -3.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -4.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -5.9578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -6.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -5.9578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -4.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -3.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -0.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -0.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 0.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -0.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -0.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 2.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 4.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 5.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 6.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 6.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 5.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 3.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 2 13 1 0 0 0 0 19 20 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 165890 > CC1=CC=C(C=C1)S(=O)(=O)O[CH]2C[CH](N(C2)S(=O)(=O)C3=CC=C(C)C=C3)C(O)=O > 15145d5093c2c1c9 $$$$ 165891 ROtclserve11150011362D 0 0.00000 0.000001119163 34 35 0 0 0 0 0 0 0 0 1 V2000 4.0878 -0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.1307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 1.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0878 0.8693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 1.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.4081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2788 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -4.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -4.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 -4.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 0.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 1.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 2.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 3.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 2.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 0.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 3.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 2 13 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 165891 > 20275-18-7 > CC1=CC=C(C=C1)S(=O)(=O)N2C[CH](O)C[CH]2C(O)=O > e8e2efc644b0a555 $$$$ 165892 ROtclserve11150011362D 0 0.00000 0.000001119188 67 70 0 0 0 0 0 0 0 0 1 V2000 4.5946 -1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -1.9578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 -0.3700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5946 -0.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 -0.3189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 0.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -1.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9999 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2078 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1589 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9020 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8531 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6941 -0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7431 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 0.5810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7856 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 1.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 2.3036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 1.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 5.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -3.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -4.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -5.9578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -6.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -5.9578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -4.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -3.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 -1.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 -1.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -0.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7471 -2.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2878 -2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 -2.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4427 -1.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0447 -0.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1549 0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6142 0.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 0.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -0.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -0.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 3.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 5.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 5.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 6.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 6.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 4.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 2.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 2 14 1 0 0 0 0 11 15 1 0 0 0 0 28 29 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 165892 > CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2C[CH](CN2S(=O)(=O)C3=CC=C(C)C=C3)OS(=O)(=O)C4=CC=C(C)C=C4 > 6a62ea9c2b6f2022 $$$$ 165893 ROtclserve11150011362D 0 0.00000 0.000001119213 38 40 0 0 0 0 0 0 0 0 1 V2000 3.2071 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.2712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0299 -0.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5299 -1.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 -1.3537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0299 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0299 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5299 -1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0299 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0299 -0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.2371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -2.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -1.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -0.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 -0.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 -1.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 -2.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1376 -2.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 -2.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6125 -2.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0049 -1.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0049 -0.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6125 -0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 0.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 0.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 0.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.5565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.2029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 165893 > CN1[CH]2C[CH](O[CH]3CCCCO3)[CH](C2)N1C > 943bf36674636eb6 $$$$ 165894 ROtclserve11150011362D 0 0.00000 0.000001119226 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4631 -3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -2.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2602 -1.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 3.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 -3.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 -3.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -3.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 2.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 3.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 3.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 15 16 3 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 165894 > 40501-67-5 > COC(=O)N1[CH](C#N)C(=CC2=C1C=CC=C2)NC(C)=O > bf7d338e2d8f85f5 $$$$ 165895 ROtclserve11150011362D 0 0.00000 0.000001119232 32 33 0 0 0 0 0 0 0 0 1 V2000 7.1893 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -1.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1263 -0.0176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 -3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 -2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 17 18 3 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 165895 > 40448-83-7 > CCSC(=O)N1[CH](C=CC2=C1C=CC(=C2)C)C#N > b6dd767b088811bb $$$$ 165896 ROtclserve11150011362D 0 0.00000 0.000001119238 39 41 0 0 0 0 0 0 0 0 1 V2000 4.6087 -0.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -0.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9096 -2.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9212 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1263 0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -1.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 -3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 -3.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4430 -3.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -1.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0682 -0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 1.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 22 23 3 0 0 0 0 21 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 165896 > 40448-84-8 > CC1=CC2=C(C=C1)N([CH](C=C2)C#N)C(=O)OCC3=CC=CC=C3 > 7257e0a52a48c777 $$$$ 165897 ROtclserve11150011362D 0 0.00000 0.000001119256 33 34 0 0 0 0 0 0 0 0 1 V2000 8.0553 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -1.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9923 -0.0176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7391 -3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5886 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3715 -2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 -1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 18 19 3 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 165897 > 40448-85-9 > CCSC(=O)N1[CH](C=CC2=C1C=CC(=C2)OC)C#N > 38db439272ae8b5d $$$$ 165899 ROtclserve11150011362D 0 0.00000 0.000001119272 28 31 0 0 0 0 0 0 0 0 1 V2000 2.5176 -0.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -0.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5815 0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 0.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 0.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 -2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 -1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -1.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 1.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 2.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 3.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 2.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 0.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 0.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 -0.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5799 -2.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -3.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 165899 > 40114-91-8 > O=C1NC2=CC=CC=C2[C]13NC4=CC=CN=C4N3 > bf476d74e9619c79 $$$$ 165901 ROtclserve11150011362D 0 0.00000 0.000001119278 36 36 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 14 15 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M CHG 1 1 1 M END > 165901 > 60561-92-4 > C[N+](C)(C)CCOC(=O)C1=CC=C(CBr)C=C1 > 91121b538d2f2a18 $$$$ 165902 ROtclserve11150011362D 0 0.00000 0.000001119281 36 36 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 13 14 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M CHG 1 1 1 M END > 165902 > C[N+](C)(C)CCOC(=O)C1=CC(=CC=C1)CBr > 2021b944ea229efa $$$$ 165903 ROtclserve11150011362D 0 0.00000 0.000001119285 39 39 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M CHG 1 1 1 M END > 165903 > 60561-91-3 > C[N+](C)(C)CCOC(=O)C1=C(CBr)C(=CC=C1)CBr > bb68fc02b6271098 $$$$ 165904 ROtclserve11150011362D 0 0.00000 0.000001119290 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 165904 > 85888-81-9 > OC(=O)C1=C(CCl)C=CC=C1 > e28e3f5f9dd3c2c1 $$$$ 165905 ROtclserve11150011362D 0 0.00000 0.000001119296 39 39 0 0 0 0 0 0 0 0 2 V2000 6.3301 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M CHG 1 1 1 M END > 165905 > C[N+](C)(C)CCOC(=O)C1=CC(=C(CBr)C=C1)CBr > dbca679956567d21 $$$$ 165906 ROtclserve11150011362D 0 0.00000 0.000001119304 39 39 0 0 0 0 0 0 0 0 2 V2000 5.4641 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 16 18 1 0 0 0 0 13 14 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M CHG 1 1 1 M END > 165906 > C[N+](C)(C)CCOC(=O)C1=CC(=CC(=C1)CBr)CBr > 31570dd58ee71028 $$$$ 165907 ROtclserve11150011362D 0 0.00000 0.000001119319 36 36 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M CHG 1 1 1 M END > 165907 > C[N+](C)(C)CCOC(=O)C1=C(CBr)C=CC=C1 > 79c39679b87fb120 $$$$ 165908 ROtclserve11150011362D 0 0.00000 0.000001119321 21 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165908 > OC(=O)C1=C(CBr)C(=CC=C1)CBr > 399a7606f7257bfa $$$$ 165909 ROtclserve11150011362D 0 0.00000 0.000001119329 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165909 > OC(=O)C1=C(CBr)C=C(CBr)C=C1 > b5219c28f4c6b00b $$$$ 165910 ROtclserve11150011362D 0 0.00000 0.000001119351 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165910 > OC(=O)C1=C(CBr)C=CC(=C1)CBr > 8ba78a27200ce943 $$$$ 165911 ROtclserve11150011362D 0 0.00000 0.000001119374 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 165911 > 20896-24-6 > OC(=O)C1=CC(=C(CBr)C=C1)CBr > 92434bcbd91b68d1 $$$$ 165912 ROtclserve11150011362D 0 0.00000 0.000001119396 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 165912 > 94111-75-8 > OC(=O)C1=CC(=CC(=C1)CBr)CBr > 2bbf4233c6ea2cce $$$$ 165913 ROtclserve11150011362D 0 0.00000 0.000001119410 28 30 0 0 0 0 0 0 0 0 1 V2000 5.8550 -2.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 -2.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 0.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 2.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 3.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 3.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 1.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 165913 > CC1=NC2=C(N=C1)C(=N)NN2C3=CC=CC=C3 > 1db5d8b2169b0810 $$$$ 165914 ROtclserve11150011362D 0 0.00000 0.000001119412 32 34 0 0 0 0 0 0 0 0 1 V2000 9.3191 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5117 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2120 -0.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9257 -2.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 165914 > COC1=CC=C(C=C1)C2=NC3=C(N=C2)C(=N)NN3C > 6232846b0398b623 $$$$ 165915 ROtclserve11150011362D 0 0.00000 0.000001119414 20 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6045 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7819 0.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7819 -1.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6045 -0.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 -0.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > 165915 > 58885-21-5 > ClC1=NC2=C(N=C1Cl)N=C(N2)C3CC3 > af0cbc3372f66b5d $$$$ 165916 ROtclserve11150011362D 0 0.00000 0.000001119419 25 27 0 0 0 0 0 0 0 0 1 V2000 8.4530 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0597 -2.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -0.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 1.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 165916 > ClC1=CC=C(C=C1)C2=NC3=C(N=C2)C(=N)NN3 > a143481173b3fde8 $$$$ 165917 ROtclserve11150011362D 0 0.00000 0.000001119420 16 16 0 0 0 0 0 0 0 0 1 V2000 2.9511 -0.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 0.9124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 0.2433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -1.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 165917 > NC(=S)N1N=CC(=C1N)C#N > ca5dc5e4e9490c38 $$$$ 165918 ROtclserve11150011362D 0 0.00000 0.000001119424 16 17 0 0 0 0 0 0 0 0 1 V2000 8.1279 -0.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 165918 > 58885-09-9 > FC(F)(Cl)C1=NC2=NC(=C(Cl)N=C2N1)Cl > 756559fc526ad40c $$$$ 165919 ROtclserve11150011362D 0 0.00000 0.000001119430 19 20 0 0 0 0 0 0 0 0 1 V2000 7.1279 -1.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -1.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 0.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 165919 > 53338-41-3 > FC(F)(F)C(F)(F)C1=NC2=NC(=C(Cl)N=C2N1)Cl > 9678e3cbfadef520 $$$$ 165920 ROtclserve11150011362D 0 0.00000 0.000001119435 14 14 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 6 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 165920 > 53338-46-8 > NC1=NC(=C(Br)N=C1N)Br > 44c321fd3f7e754e $$$$ 165960 ROtclserve11150011362D 0 0.00000 0.000001119436 30 31 0 0 0 0 0 0 0 0 1 V2000 4.8814 -2.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -0.2350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -2.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 -3.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 -2.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -2.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -1.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -1.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 1.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 1.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 2.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 2.3979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 -1.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4849 -1.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -0.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 165960 > 28822-58-4 > CC(C)CN1C(=O)N(C)C(=O)C2=C1N=CN2 > cb3b60f4a3bf7afc $$$$ 165961 ROtclserve11150011362D 0 0.00000 0.000001119448 55 56 0 0 0 0 0 0 0 0 1 V2000 5.2321 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.0468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2321 2.0468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1260 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 3.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.5468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.9532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 0.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 2.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 3.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 3.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 3.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 3.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 3.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6429 1.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 2.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 0.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6429 1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 0.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 3.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 3.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -0.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -1.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -1.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -0.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -4.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 12 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 165961 > 596-85-0 > CC1(C)CCC[C]2(C)[CH](CC[C](C)(O)C=C)C(=C)CC[CH]12 > 4325bbb269c25776 $$$$ 165962 ROtclserve11150011362D 0 0.00000 0.000001119463 101105 0 0 0 0 0 0 0 0 1 V2000 11.7290 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7290 0.1113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7290 -0.8887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8629 -1.3887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9969 -0.8887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0869 -1.3955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0946 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0789 -2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 -2.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2038 -2.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2122 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1601 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -2.4310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6038 -2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -2.4377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3359 -2.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -0.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -1.4310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6115 -0.9344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4756 -1.4377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3436 -0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8790 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9810 -2.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9969 0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8629 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6752 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2588 -0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6752 0.4160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5427 3.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5642 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2535 2.7295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2750 2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9643 1.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9858 1.3666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8963 4.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9214 1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8999 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3180 2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3490 1.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7290 1.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 1.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7946 -1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3284 -1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5338 -0.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 -0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 -0.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7461 -3.4628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5444 -3.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 -0.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 -1.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5683 -0.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7702 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -4.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -2.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -3.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 -3.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 -2.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -0.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -0.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 -0.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 0.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -3.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4881 -2.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9833 -3.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7849 0.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2615 1.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4644 1.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4241 -1.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2126 -1.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7197 -0.8034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7197 0.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2377 0.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6705 3.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1494 4.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4148 4.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9782 3.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0609 2.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2544 3.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6612 2.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9849 0.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5782 1.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1785 1.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3578 4.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4823 4.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4349 4.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3950 1.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1526 1.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0277 1.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5065 2.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7720 2.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7795 2.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9039 2.5723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8565 1.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 20 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 8 26 2 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 37 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 41 99 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 M END > 165962 > 474-58-8 > CC[CH](CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(C)C > 4dc86ed9e9cbd32c $$$$ 165963 ROtclserve11150011362D 0 0.00000 0.000001119469 38 39 0 0 0 0 0 0 0 0 1 V2000 4.5743 0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 0.9130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.2460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8344 -0.5550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8344 -1.5550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7806 -1.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3642 -1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 -0.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1732 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1732 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -1.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -1.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5962 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -2.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 0.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 1.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 0.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 1.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 2.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 1.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 3.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 3.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -0.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 -2.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6748 -2.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5377 -1.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5377 -0.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6748 -0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 -2.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 -2.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -3.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -3.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 165963 > 54946-39-3 > CO[CH]1O[CH](CNCC=C)[CH]2OC(C)(C)O[CH]12 > e473230537f36cdb $$$$ 165964 ROtclserve11150011362D 0 0.00000 0.000001119494 31 34 0 0 0 0 0 0 0 0 1 V2000 5.6591 2.5896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -2.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 -3.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 -2.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -2.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -0.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 165964 > 38040-81-2 > NC1=CC2=C(C=C1)N3CCN=C3C4=CC=CC=C24 > 2987a0d07352dc91 $$$$ 165965 ROtclserve11150011362D 0 0.00000 0.000001119495 31 34 0 0 0 0 0 0 0 0 2 V2000 6.5251 3.0896 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6591 2.5896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7931 3.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -2.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 -3.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 -2.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -2.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -0.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 7 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 165965 > 38040-80-1 > [O-][N+](=O)C1=CC2=C(C=C1)N3CCN=C3C4=CC=CC=C24 > 62c613f4724b1209 $$$$ 165966 ROtclserve11150011362D 0 0.00000 0.000001119496 35 38 0 0 0 0 0 0 0 0 1 V2000 5.6591 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -0.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.9736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5402 -2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 3.7056 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -1.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -0.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 -1.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -0.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 -2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 -3.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -2.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 -3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -4.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -4.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 9 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 165966 > 37992-15-7 > CC[CH]1CN2C3=C(C=C(Br)C=C3)C4=CC=CC=C4C2=N1 > d64af885a1190dc6 $$$$ 165967 ROtclserve11150011362D 0 0.00000 0.000001119501 35 38 0 0 0 0 0 0 0 0 1 V2000 5.6591 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -0.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.9736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5402 -2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 3.7056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -1.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -0.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 -1.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -0.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 -2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 -3.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -2.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 -3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -4.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -4.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 165967 > 37994-66-4 > CC[CH]1CN2C3=C(C=C(Cl)C=C3)C4=CC=CC=C4C2=N1 > c9aa72c1ea3b87a9 $$$$ 165968 ROtclserve11150011362D 0 0.00000 0.000001119505 37 40 0 0 0 0 0 0 0 0 2 V2000 5.6591 0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -0.5859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -2.2236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5402 -3.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -3.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 3.4556 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6591 2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 3.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 3.9556 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5251 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -2.1242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 0.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 -1.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -0.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 -2.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 -3.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -2.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 -3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -4.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -4.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.7626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 1.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 2 7 1 12 -1 M END > 165968 > 38181-07-6 > CC[CH]1CN2C3=C(C=C(C=C3)[N+]([O-])=O)C4=CC=CC=C4C2=N1 > e2b6f9d7c676aef2 $$$$ 165969 ROtclserve11150011362D 0 0.00000 0.000001119509 35 38 0 0 0 0 0 0 0 0 1 V2000 6.5271 1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 0.1641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3162 -0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9015 -1.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4081 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9148 -3.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 3.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 3.2056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.3742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3467 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 1.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8550 -0.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8861 -2.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8800 -1.9336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3755 -2.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 -3.7449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4541 -3.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 3.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 1.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 1.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 2.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 165969 > 38181-10-1 > CC[CH]1CN2C3=C(C=CC(=C3)Cl)C4=CC=C(Cl)C=C4C2=N1 > 28273544f5e6f0ec $$$$ 165970 ROtclserve11150011362D 0 0.00000 0.000001119513 32 35 0 0 0 0 0 0 0 0 1 V2000 3.6444 -3.1296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 3.1296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 1.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 0.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 2.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 1.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 1.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 2.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 2.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 2.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 2.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -2.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 165970 > 37994-74-4 > ClC1=CC2=C(C=C1)C3=C(C=C(Cl)C=C3)C4=NCCCN24 > 8306307c4331f397 $$$$ 165971 ROtclserve11150011362D 0 0.00000 0.000001119515 37 38 0 0 0 0 0 0 0 0 1 V2000 6.2619 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 165971 > 29097-77-6 > CCOC(=O)C(N1C(=O)C2=CC=CC=C2C1=O)C(=O)OCC > e264278c60ac3c4b $$$$ 165972 ROtclserve11150011362D 0 0.00000 0.000001119521 29 31 0 0 0 0 0 0 0 0 2 V2000 2.6464 -1.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.1637 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.0772 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9836 2.3727 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 5.9781 2.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 -1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 -2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -3.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 -1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 2.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9133 3.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -3.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 -3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9616 -2.6794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 165972 > C[S](=O)C1=CC2=C(C=C1[N+]([O-])=O)C(=O)C3=CC=CC=C23 > 533bfb257a216cbb $$$$ 165973 ROtclserve11150011362D 0 0.00000 0.00000122223 26679-34-5 56 58 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 Au 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 0.0000 0.0000 As 0 3 0 0 0 0 0 0 0 0 0 0 8.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9221 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5421 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3521 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 21 28 2 0 0 0 0 23 29 2 0 0 0 0 25 30 2 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M CHG 1 6 1 M RAD 1 1 2 M END > 165973 > 26679-34-5 > C[Au](C)(Cl)Cl.C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 6323492c37d2e430 $$$$ 165974 ROtclserve11150011362D 0 0.00000 0.00000122224 30676-29-0 24 24 0 0 0 0 0 0 0 0 3 V2000 6.3489 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 1.0490 0.0000 Au 0 4 0 0 0 0 0 0 0 0 0 0 5.9662 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4914 1.5490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -1.5490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9914 -1.0490 0.0000 Au 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 1.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 1.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4581 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 2.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 2.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -1.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -1.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 -2.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -2.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 3 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 3 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 10 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M CHG 2 4 1 9 1 M RAD 2 2 2 10 2 M END > 165974 > 30676-29-0 > C[Au]1(C)SC#[N+][Au](C)(C)SC#[N+]1 > 5d1f8d4de8cbb36c $$$$ 165975 ROtclserve11150011362D 0 0.00000 0.00000122225 14911-01-4 15 15 0 0 0 0 0 0 0 0 3 V2000 3.0000 1.0000 0.0000 Au 0 4 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M CHG 1 5 1 M RAD 1 1 2 M END > 165975 > 14911-01-4 > Cl[Au](Cl)(Cl)[N+]1=CC=CC=C1 > d325c12625523494 $$$$ 165976 ROtclserve11150011362D 0 0.00000 0.000001119524 74 78 0 0 0 0 0 0 0 0 1 V2000 6.4966 -1.4899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4966 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 0.0655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2966 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2966 -1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1627 -1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1627 -2.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.3617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -3.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -3.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -4.0976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 1.5755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6823 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 1.5955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9504 1.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 3.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 2.5954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5656 2.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 3.0854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7170 4.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1627 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1627 1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0287 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0287 -1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9226 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 -3.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8287 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7599 -2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7036 -1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7036 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7599 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8287 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9226 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6085 1.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7483 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2876 0.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 -0.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 0.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6257 -3.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0091 -2.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8073 -2.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -1.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -3.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -2.7017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 -0.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -2.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 0.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0753 0.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 1.9117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 1.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 0.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 3.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 2.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2459 3.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 4.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 4.7053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 4.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7527 -2.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2394 -1.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2394 -0.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 1.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1418 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2923 2.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 9 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 23 22 1 0 0 0 0 20 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 6 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 29 39 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 28 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > 165976 > 64439-46-9 > COC1=C2C(=O)C3=C(O)C4=C(C[C](O)(C[CH]4O[CH]5C[CH](N)[CH](O)[CH](C)O5)C(C)=NNC(N)=S)C(=C3C(=O)C2=CC=C1)O > 943a1262832da250 $$$$ 165977 ROtclserve11150011362D 0 0.00000 0.000001119529 76 80 0 0 0 0 0 0 0 0 1 V2000 7.4899 -1.0579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4899 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2900 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2900 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 -2.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 -1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -1.9297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -2.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -1.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -2.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9933 -1.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4076 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 2.0075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6756 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 2.0275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9437 1.5376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 3.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 3.0275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5590 3.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6988 3.5174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7103 4.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 1.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0220 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0220 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9159 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9044 -2.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8220 -1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7532 -1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6970 -1.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6970 0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7532 0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8220 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9159 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9044 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6018 2.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7416 1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2809 0.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 -0.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 0.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6190 -2.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0024 -2.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 -2.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -1.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -4.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 -2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 0.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 0.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 -0.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3054 -2.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5402 1.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 1.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 2.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 1.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 0.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 4.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 3.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 3.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 4.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 4.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6929 1.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7460 -2.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2327 -1.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2327 0.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9180 1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1351 2.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2856 2.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 9 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 24 23 1 0 0 0 0 21 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 6 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 30 40 1 0 0 0 0 40 41 2 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > 165977 > COC1=C2C(=O)C3=C(O)C4=C(C[C](O)(C[CH]4O[CH]5C[CH](N)[CH](O)[CH](C)O5)C(C)=NNC(=O)NN)C(=C3C(=O)C2=CC=C1)O > fcfc34b0c00efadb $$$$ 165978 ROtclserve11150011362D 0 0.00000 0.000001119540 31 34 0 0 0 0 0 0 0 0 1 V2000 5.6591 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.5202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 2.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 2.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -2.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 1.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -0.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -1.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 165978 > NC1=CC2=C(C=NC3=C2C=CC=C3)C4=C1C=CC=C4 > 863b62de5b1839d0 $$$$ 165979 ROtclserve11150011362D 0 0.00000 0.000001119541 27 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -2.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 -1.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9559 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6237 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 2.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2304 1.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7271 0.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 7 12 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 165979 > O1C=CC=C1C2=NN3C(=NN=C3C4=CC=CC=C4)O2 > eab319b6b034e1dc $$$$ 165980 ROtclserve11150011362D 0 0.00000 0.000001119543 56 58 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 2.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6438 3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 2.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 3.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 1.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 3.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 1.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 3.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7528 3.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7633 1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5561 1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 3.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 3.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4862 1.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2790 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9914 3.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1985 3.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3035 2.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1226 2.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8098 3.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 18 28 2 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 165980 > CCCCCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=CN=C23 > 08b563bad8aff2e6 $$$$ 165981 ROtclserve11150011362D 0 0.00000 0.000001119568 63 66 0 0 0 0 0 0 0 0 1 V2000 8.7888 1.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 1.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 4.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1123 -2.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4230 -1.5844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8366 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 0.0337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4341 -2.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 -3.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -2.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 -2.3396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 -5.3396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1123 -4.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6959 -3.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3746 -1.2770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3763 -0.2770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3231 0.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9053 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7153 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7133 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3203 -1.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4474 2.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 2.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 1.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 3.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 3.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 2.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 4.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 5.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 4.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 4.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 5.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 6.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 6.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 5.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 5.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8606 -2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8136 0.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -2.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -5.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -5.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3159 -3.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3743 -1.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 0.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0789 -0.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2175 0.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3517 0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 -1.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2142 -1.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0786 -0.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 2 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 16 21 1 0 0 0 0 20 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 25 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 165981 > CCCCCCCCNC(=O)[CH]1O[CH]([CH]2OC(C)(C)O[CH]12)N3C=NC4=C(N)N=CN=C34 > f10a358a22a4b45d $$$$ 165982 ROtclserve11150011362D 0 0.00000 0.000001119593 75 79 0 0 0 0 0 0 0 0 1 V2000 6.3203 1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8324 -0.5677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0234 -1.1555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2143 -0.5677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5266 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4776 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6856 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6366 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3798 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1718 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2208 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2922 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1112 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 0.3833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8855 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8909 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 5.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4732 4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0234 -2.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -3.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 -5.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0234 -5.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0234 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 2.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2708 -0.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4709 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 -0.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8177 0.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0380 0.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2248 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7655 -2.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9694 -1.3263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6326 0.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0919 0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7229 2.4689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8062 3.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5418 0.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2419 0.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 3.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8676 4.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 6.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4309 6.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0899 4.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9453 -2.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -2.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -3.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -5.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -6.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5603 -5.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5603 -3.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 2.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 2.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 2.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 12 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 25 32 1 0 0 0 0 14 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 2 41 1 0 0 0 0 41 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > 165982 > COC(=O)C1=C(NN=C1[CH]2O[CH](COCC3=CC=CC=C3)[CH](OCC4=CC=CC=C4)[CH]2OCC5=CC=CC=C5)C(N)=O > d5c5d8cc18bd9544 $$$$ 165983 ROtclserve11150011362D 0 0.00000 0.000001119605 49 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.7637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0901 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0901 -0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.7363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 1.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 1.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 1.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9926 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 -0.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 0.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 -0.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1242 -2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -2.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 165983 > CNC(=O)N(C)[CH]1[CH](O)[CH]2O[CH](OC[CH]2O[CH]1OC)C3=CC=CC=C3 > 80e7ae9af480a73c $$$$ 165984 ROtclserve11150011362D 0 0.00000 0.000001119618 26 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 165984 > 17696-89-8 > CN(C)C(=O)NNC(=O)N(C)C > 10bf7f3cd4f5a3d9 $$$$ 165985 ROtclserve11150011362D 0 0.00000 0.000001119621 67 69 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2896 2.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9623 4.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 3.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 3.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3385 1.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4176 2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4121 2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2311 4.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2366 4.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8298 3.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 0.1987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -0.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 4.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0912 5.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 5.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 4.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 3.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7766 2.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4355 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4833 5.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8721 4.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2132 3.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4406 0.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1220 0.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5702 1.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 2 0 0 0 0 27 28 1 0 0 0 0 2 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 30 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 165985 > 54805-46-8 > CCOC(=O)CCCN(C1=C(C(=O)OCC)C(=C(C)S1)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C)C=C3 > 8dba063f6e640df4 $$$$ 165986 ROtclserve11150011362D 0 0.00000 0.000001119646 58 61 0 0 0 0 0 0 0 0 1 V2000 7.1054 2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8040 2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 1.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 3.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -0.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 0.3227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 2.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 4.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 4.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 4.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 3.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -1.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 -2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 -2.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -3.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -3.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -4.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 3.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5520 1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3383 2.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9501 2.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1020 3.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3203 2.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 -0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 0.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 2.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 0.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 2.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 4.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 5.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 4.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 3.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -2.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -4.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -5.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -5.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -3.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -1.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 13 1 0 0 0 0 24 25 2 0 0 0 0 11 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 165986 > 54805-51-5 > CCOC(=O)C1=C(O)C2=C(SC(=C2C3=CC=CC=C3)C)N(CC1)S(=O)(=O)C4=CC=C(C)C=C4 > 40938bb49a93925c $$$$ 165987 ROtclserve11150011362D 0 0.00000 0.000001119651 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 165987 > 16141-44-9 > COC1=CC=CC(=C1)NC(=O)CCC(O)=O > 9fcb8aef1cd07ba3 $$$$ 165988 ROtclserve11150011362D 0 0.00000 0.000001119676 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 165988 > OC(=O)CCC(=O)NC1=C(C=CC=C1)C(F)(F)F > b509c2809cd4aeb3 $$$$ 165989 ROtclserve11150011362D 0 0.00000 0.000001119681 53 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 0.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -0.2877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1807 -1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0448 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1730 -3.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9050 -3.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0525 0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9166 -0.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 0.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 0.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 2.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 0.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1869 0.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5705 -1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9664 -1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6550 -1.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2591 -1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9026 -3.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4547 0.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 1.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 2.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 15 30 2 0 0 0 0 16 31 1 0 0 0 0 31 32 2 0 0 0 0 19 32 1 0 0 0 0 1 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 165989 > 4033-27-6 > NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)CNC2=N1)O > 6b098d396f233214 $$$$ 165990 ROtclserve11150011362D 0 0.00000 0.000001119696 30 32 0 0 0 0 0 0 0 0 1 V2000 9.5619 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -1.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 0.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.6513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 -0.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 1.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -1.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -0.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 165990 > CC(=O)C(=O)N1CC2=CC3=CC=CC=C3N=C2C1 > 13dc4c454a78aa4a $$$$ 165991 ROtclserve11150011362D 0 0.00000 0.000001119705 47 50 0 0 0 0 0 0 0 0 1 V2000 8.5619 -0.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -1.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -1.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -1.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7889 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 2.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0619 -2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 -2.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0619 -1.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -2.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -2.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 0.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 2.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 3.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0619 -3.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6819 -2.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0619 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2519 -1.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 -2.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6696 -2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0619 -1.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6819 -1.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0619 -0.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 3 17 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 165991 > COC(CC(=O)N1CC2=C(N=C3C=CC=CC3=C2)C1=CC4=CC=CO4)OC > def0fed92b3bf251 $$$$ 165992 ROtclserve11150011362D 0 0.00000 0.000001119706 21 23 0 0 0 0 0 0 0 0 1 V2000 6.7889 1.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -0.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -1.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -1.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 165992 > 26956-06-9 > O=C1OCC2=C1N=C3C=CC=CC3=C2 > 9cbdc9655ad10468 $$$$ 165993 ROtclserve11150011362D 0 0.00000 0.000001119707 21 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 165993 > CC(=O)OCC1=C(O)N=CC=C1 > 7384edd09070df2c $$$$ 165994 ROtclserve11150011362D 0 0.00000 0.000001119722 24 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 165994 > 53936-95-1 > CC1=NC2=C(C=CC=C2)C=C1CO > 3a000b8a101919f4 $$$$ 165995 ROtclserve11150011362D 0 0.00000 0.000001119727 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.9510 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.6830 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -2.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 165995 > CCOC(=O)C1=C(N=C2C=CC=CC2=C1)C(Br)(Br)Br > 7a89be680f2ffbce $$$$ 165996 ROtclserve11150011362D 0 0.00000 0.000001119736 31 33 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 10 19 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 165996 > 17624-26-9 > O=C1N(CCC2=CC=CC=N2)C(=O)C3=C1C=CC=C3 > 583bfc5e5968835a $$$$ 165997 ROtclserve11150011362D 0 0.00000 0.000001119760 47 50 0 0 0 0 0 0 0 0 1 V2000 5.4805 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.1385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -1.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 -2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 -4.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -4.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 0.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -0.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 0.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 3.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 3.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 3.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9213 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -4.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -4.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -3.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 4 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 165997 > 59903-02-5 > COC1=CC2=C(C=C1OC)C(=NCC2)CCN3C(=O)C4=CC=CC=C4C3=O > 9c1a5111e0f27348 $$$$ 165998 ROtclserve11150011362D 0 0.00000 0.000001119779 50 52 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -1.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -0.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -0.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -1.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -2.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 -0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7249 -2.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5719 -3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7988 -2.2997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 -3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -0.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3819 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 0.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 10 28 2 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 165998 > 59903-01-4 > COC1=C(OC)C=C(CCNC(=O)CCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1 > 753047c7728ccc2a $$$$ 165999 ROtclserve11150011362D 0 0.00000 0.000001119786 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 165999 > CC(=O)OCC1=CC2=C(C=CC=C2)N=C1C > de5e725996847309 $$$$ 166000 ROtclserve11150011362D 0 0.00000 0.000001119799 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 166000 > CCN(CC)C(=O)CN1C=CC(=N)NC1=O > 7b1872f0540c5f37 $$$$ 166001 ROtclserve11150011362D 0 0.00000 0.000001119813 65 69 0 0 0 0 0 0 0 0 1 V2000 6.3363 -3.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -4.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 -5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8004 -4.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -6.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -6.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 -6.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -7.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 0.4255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 2.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 3.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 4.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 5.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 6.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 6.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 5.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 7.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 7.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 7.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 3.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 3.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 1.3766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0113 0.4255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 -3.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 -3.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 -4.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 -6.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -6.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5314 -7.9723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -2.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -0.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 -0.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 -0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 -2.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 -1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 1.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 4.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 5.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 4.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 6.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 7.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 7.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 1.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 2.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 3.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3503 3.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 25 28 1 0 0 0 0 30 32 2 0 0 0 0 23 33 2 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 22 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 15 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 166001 > N=C1NC(=O)N(CC(=O)N2CCC3(CC2)SSC4(CCN(CC4)C(=O)CN5C=CC(=N)NC5=O)S3)C=C1 > fcb140592aef0282 $$$$ 166002 ROtclserve11150011362D 0 0.00000 0.000001119819 37 37 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 166002 > CSCSC[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O > ad4013c0a5458709 $$$$ 166003 ROtclserve11150011362D 0 0.00000 0.000001119844 38 38 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 166003 > CSCSC[CH](CO)NS(=O)(=O)C1=CC=C(C)C=C1 > 5f4a5f5c58c0c99e $$$$ 166004 ROtclserve11150011362D 0 0.00000 0.000001119862 24 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 166004 > COC(=O)[CH](N)CSCSC > 9850587f3710e35a $$$$ 166005 ROtclserve11150011362D 0 0.00000 0.00000122255 999-99-9 32 34 0 0 0 0 0 0 0 0 2 V2000 3.7982 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -0.5710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3860 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 3.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -1.1588 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -1.1574 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6950 -0.5710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5764 -2.1034 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 5.1957 -2.1034 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -1.1574 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1897 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -2.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 1.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 1.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 1.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 3.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 2.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 3.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 4.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 9 11 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 6 6 1 10 -1 11 1 12 1 13 1 15 -1 M END > 166005 > 999-99-9 > CCOC(C)C1=[N+]2[N-]C(=[S+][Pd]23[S+]=C(N)[N-][N+]3=C1)N > 13cb257d9a906999 $$$$ 166006 ROtclserve11150011362D 0 0.00000 0.00000122256 20994-43-8 32 34 0 0 0 0 0 0 0 0 2 V2000 3.7982 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -0.5710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3860 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 3.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -1.1588 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -1.1574 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6950 -0.5710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5764 -2.1034 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 5.1957 -2.1034 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -1.1574 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1897 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -2.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 1.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 1.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 1.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 3.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 2.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 3.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 4.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 9 11 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 6 6 1 10 -1 11 1 12 1 13 1 15 -1 M END > 166006 > 20994-43-8 > CCOC(C)C1=[N+]2[N-]C(=[S+][Ni]23[S+]=C(N)[N-][N+]3=C1)N > 85d101eb352f38f6 $$$$ 166007 ROtclserve11150011362D 0 0.00000 0.00000122257 999-99-9 37 38 0 0 0 0 0 0 0 0 2 V2000 3.1756 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 5.3511 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -4.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 3.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 5.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 -2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -3.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 -5.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 9 11 1 0 0 0 0 14 15 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M RAD 1 9 2 M END > 166007 > 999-99-9 > NC(=O)CCC1N[Cu]2(NC(CCC(N)=O)C(=O)O2)OC1=O > 81ce03e4a64b3826 $$$$ 166009 ROtclserve11150011362D 0 0.00000 0.00000122258 24476-79-7 39 44 0 0 0 0 0 0 0 0 3 V2000 7.2476 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 0.0331 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 4.6660 1.0050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5321 2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -0.9447 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8805 0.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -2.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 -3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8806 -2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -2.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -3.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4031 -1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 -2.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 21 26 2 0 0 0 0 24 27 2 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 19 23 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M CHG 2 6 1 8 1 M RAD 1 5 2 M END > 166009 > 24476-79-7 > O=C1O[Cu]2(OC(=O)C3=CC=C4C=CC=CC4=[N+]23)[N+]5=C1C=CC6=C5C=CC=C6 > 9ac2f89514a1ab9a $$$$ 166010 ROtclserve11150011362D 0 0.00000 0.00000122259 14363-26-9 31 34 0 0 0 0 0 0 0 0 3 V2000 2.0380 -0.5089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0380 -0.5050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9021 -0.0017 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 3.0418 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9098 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5230 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0080 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 -1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 8 10 1 0 0 0 0 12 14 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 4 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M CHG 4 1 -1 2 1 7 1 11 -1 M RAD 1 3 2 M END > 166010 > 14363-26-9 > [O-][N+]1=CC2=CC=CC=C2O[Cu]13OC4=C(C=CC=C4)C=[N+]3[O-] > 92dcb8754ad36c71 $$$$ 166011 ROtclserve11150011362D 0 0.00000 0.000001119876 49 51 0 0 0 0 0 0 0 0 1 V2000 6.3465 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 1.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 3.8210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.7780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2433 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.6093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6590 0.8413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 -0.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 0.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 2.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 2.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 2.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5132 2.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -1.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -4.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 0.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1802 1.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 13 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 166011 > 61852-34-4 > FC(F)(F)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN(CCCl)CCCl)C=C1 > aad2e57440176a76 $$$$ 166012 ROtclserve11150011362D 0 0.00000 0.00000122261 5068-14-4 39 41 0 0 0 0 0 0 0 0 1 V2000 5.1086 0.7414 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -2.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -3.2586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 3.2586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 0.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 -0.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 0.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 2.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 2.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -2.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -2.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 1.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 3.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 1.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 166012 > 5068-14-4 > CP(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C3=CC=C(Cl)C=C3 > e2a807096abb681a $$$$ 166013 ROtclserve11150011362D 0 0.00000 0.000001119880 58 58 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 5 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 166013 > CCCCCOC(=O)CN(CC(=O)OCCCCC)C1=CC=C(C=O)C=C1 > 3b35423852864610 $$$$ 166014 ROtclserve11150011362D 0 0.00000 0.000001119905 35 37 0 0 0 0 0 0 0 0 1 V2000 6.4404 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 0.4040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4495 -0.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 2.3699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2723 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 1.8641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 0.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -3.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 3.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 3.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 4.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0603 0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8636 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1224 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7432 2.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 166014 > C1CN2CCC1[CH](C2)OCC3=CC=CC=C3 > dffc3b3560d72e10 $$$$ 166015 ROtclserve11150011362D 0 0.00000 0.000001119923 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 166015 > CC1=CC=C(NC(=N)NC#N)C=C1C > e9f0f96a02ee328d $$$$ 166016 ROtclserve11150011362D 0 0.00000 0.000001119929 28 30 0 0 0 0 0 0 0 0 2 V2000 7.2525 2.5294 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2564 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -1.4706 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 3.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 3.0260 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1243 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -3.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 1.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 1.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 19 21 2 0 0 0 0 3 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M CHG 2 1 1 8 -1 M END > 166016 > [O-][N+](=O)C1=CC(=C(Cl)C=C1)C2=NC3=C(C=CC=C3)C(=O)O2 > a1084693d9a0e654 $$$$ 166017 ROtclserve11150011362D 0 0.00000 0.000001119931 36 38 0 0 0 0 0 0 0 0 1 V2000 4.6144 2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6260 -0.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2567 -1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 -1.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4084 -2.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2562 -2.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0325 -1.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 17 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 166017 > CCOC1=CC=C(C=C1)[CH]2NC(=O)C3=C(N2)C=CC=C3 > 64be2cc833ced163 $$$$ 166018 ROtclserve11150011362D 0 0.00000 0.000001119955 32 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 166018 > OC1=CC(=C(C=C1)C(=O)C2=C3C=CC=CC3=CC=C2)O > f0aee1a897c7c867 $$$$ 166019 ROtclserve11150011362D 0 0.00000 0.000001119958 56 56 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 166019 > CCCCCOC(=O)CN(CC(=O)OCCCCC)C1=CC=CC=C1 > ea81a819a8658ba9 $$$$ 166020 ROtclserve11150011362D 0 0.00000 0.000001119968 74 75 0 0 0 0 0 0 0 0 1 V2000 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 M END > 166020 > CCCCCCCCCCCCCCCCN(C(=S)C1=CC=CC=C1)C2=CC=CC=C2 > 8f04055433078f93 $$$$ 166021 ROtclserve11150011362D 0 0.00000 0.000001119978 37 38 0 0 0 0 0 0 0 0 2 V2000 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 166021 > COC1=CC=CC(=C1OC)CNC2=CC(=CC=C2)[N+]([O-])=O > 47012dd350d2b9be $$$$ 166022 ROtclserve11150011362D 0 0.00000 0.00000122271 84879-56-1 29 39 0 0 0 0 0 0 0 0 3 V2000 8.2708 -2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 -3.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 -2.2841 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.8507 -1.8226 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.4307 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2708 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 -0.5937 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.2201 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 0.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 2.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 3.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 3.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -0.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 4.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 3.6826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 11 2 M END > 166022 > 84879-56-1 > O=C(NN=C[C-]12C3=C4C5=C1[Fe++]23456789[C-]%10C6=C7C8=C9%10)C%11=CC=CC=C%11 > b92e1167a67a2fbc $$$$ 166023 ROtclserve11150011362D 0 0.00000 0.000001120003 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 2 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 166023 > 92556-21-3 > COC1=CC=C(NC(=S)NNC(=S)NNC2=CC=CC=C2)C=C1 > 00b81530c2c8bb8d $$$$ 166024 ROtclserve11150011362D 0 0.00000 0.000001120007 45 47 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 166024 > 15798-65-9 > S=C1SCN(CN1C2CCCCC2)C3CCCCC3 > c2ce161c5da06ea9 $$$$ 166025 ROtclserve11150011362D 0 0.00000 0.000001120013 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 M END > 166025 > 52416-62-3 > CCCN1CSC(=S)N(CCC)C1 > 21a9e9a4b81cd4f2 $$$$ 166026 ROtclserve11150011362D 0 0.00000 0.000001120038 61 63 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 16 19 1 0 0 0 0 3 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 22 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 166026 > 23514-98-9 > COC1=C(OC)C=C(CCN2CSC(=S)N(CCC3=CC(=C(OC)C=C3)OC)C2)C=C1 > 3e6ee7d41f889711 $$$$ 166027 ROtclserve11150011362D 0 0.00000 0.000001120040 47 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 166027 > 15798-68-2 > CCOC1=CC=C(C=C1)N2CSC(=S)N(C2)C3=CC=C(OCC)C=C3 > 540a541a69e82999 $$$$ 166028 ROtclserve11150011362D 0 0.00000 0.00000122277 999-99-9 34 45 0 0 0 0 0 0 0 0 3 V2000 7.9682 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2278 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -1.2822 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 7.5482 -0.8207 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.1282 -0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9682 -0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2278 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 0.4082 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.1809 -0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 -1.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -1.3012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -1.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 0.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -2.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 -0.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -2.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 0.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 2.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 3.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 3.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 19 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 27 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 18 19 1 0 0 0 0 26 27 1 0 0 0 0 12 28 1 0 0 0 0 18 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 166028 > 999-99-9 > O=C1NN=C(C2=CC=CC=C2)C(=O)N1N=C[C-]34C5=C6C7=C3[Fe++]456789%10%11[C-]%12C8=C9C%10=C%11%12 > f67fbae37cf8f7ab $$$$ 166029 ROtclserve11150011362D 0 0.00000 0.000001120041 35 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 166029 > CC1=CC=C(C=C1)C(=O)C=NC2=CC=C(C=C2)S(N)(=O)=O > 624f5b966b501110 $$$$ 166030 ROtclserve11150011362D 0 0.00000 0.000001120049 36 37 0 0 0 0 0 0 0 0 2 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 166030 > COC1=CC(=C(C=C1)N=CC(=O)C2=CC=C(C)C=C2)[N+]([O-])=O > 523d1ac381037a8d $$$$ 166031 ROtclserve11150011362D 0 0.00000 0.000001120051 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 166031 > CC1=CC=C(C=C1)C(=O)C=NC2=CC=C(C=C2)C(O)=O > 09c220c0d43780e4 $$$$ 166032 ROtclserve11150011362D 0 0.00000 0.000001120055 34 35 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 166032 > COC1=C(C=CC(=C1)Cl)N=CC(=O)C2=CC=C(C)C=C2 > 91563cc5b39a1eb5 $$$$ 166033 ROtclserve11150011362D 0 0.00000 0.000001120057 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 8 11 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 166033 > CC1=CC=C(C=C1)C(=O)C=NC2=CC=C(Br)C=C2 > 2d4879ff8713ff82 $$$$ 166034 ROtclserve11150011362D 0 0.00000 0.000001120062 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 166034 > CC1=CC=C(C=C1)C(=O)C=NC2=CC=C(O)C=C2 > d95cd8219d24a7a0 $$$$ 166035 ROtclserve11150011362D 0 0.00000 0.000001120064 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 166035 > CC1=CC=C(C=C1)C(=O)C=NC2=C(C=CC=C2)[N+]([O-])=O > a9624e99cd06a131 $$$$ 166036 ROtclserve11150011362D 0 0.00000 0.000001120067 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 166036 > 87046-90-0 > CC1=CC=C(C=C1)C(=O)C=NC2=C(C=CC=C2)C(O)=O > 9c6821f515d28b9e $$$$ 166037 ROtclserve11150011362D 0 0.00000 0.000001120070 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 166037 > COC1=CC(=C(OC)C=C1)N=CC(=O)C2=CC=C(C)C=C2 > 56c912c59df3a68f $$$$ 166038 ROtclserve11150011362D 0 0.00000 0.000001120075 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 166038 > COC1=CC=CC(=C1)N=CC(=O)C2=CC=C(C)C=C2 > 4cf46993a80a079a $$$$ 166039 ROtclserve11150011362D 0 0.00000 0.000001120079 41 44 0 0 0 0 0 0 0 0 2 V2000 5.5321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.7673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9962 3.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.2673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 15 27 1 0 0 0 0 1 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 166039 > [O-][N+](=O)C1=CC=C(C=C1)N=CC(=O)C2=C3C=CC=CC3=CC4=C2C=CC=C4 > 470ac737836f1b5a $$$$ 166040 ROtclserve11150011362D 0 0.00000 0.000001120083 42 45 0 0 0 0 0 0 0 0 1 V2000 5.5321 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 15 27 1 0 0 0 0 1 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 166040 > OC(=O)C1=C(C=CC=C1)N=CC(=O)C2=C3C=CC=CC3=CC4=C2C=CC=C4 > 1c65ecae32dc6576 $$$$ 166041 ROtclserve11150011362D 0 0.00000 0.000001120092 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 5 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 166041 > CC1=CC(=C(O)C=C1)C(C)=NNC(=S)NC2=C(C)C=CC(=C2)I > 9a491cfcb892bed1 $$$$ 166042 ROtclserve11150011362D 0 0.00000 0.000001120093 41 42 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 166042 > CC1=C(NC(=S)NN=C(C)C2=CC(=C(O)C=C2O)[N+]([O-])=O)C=C(I)C=C1 > c63ec93ce43b340c $$$$ 166043 ROtclserve11150011362D 0 0.00000 0.000001120095 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 166043 > CC(=NNC(=S)NC1=C(Cl)C=CC(=C1)Cl)C2=CC=C(O)C=C2 > 3eda6a6dde1149b6 $$$$ 166044 ROtclserve11150011362D 0 0.00000 0.000001120097 38 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 166044 > CC1=C(O)C=CC(=C1)C(C)=NNC(=S)NC2=C(Cl)C=CC(=C2)Cl > 74b32e5bfd86ae47 $$$$ 166045 ROtclserve11150011362D 0 0.00000 0.000001120099 38 39 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 166045 > CC(=NNC(=S)NC1=C(Cl)C=CC(=C1)Cl)C2=CC(=C(O)C=C2O)[N+]([O-])=O > f70b5804822e4105 $$$$ 166046 ROtclserve11150011362D 0 0.00000 0.000001120100 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 166046 > CC(=NNC(=S)NC1=C(Cl)C=CC(=C1)Cl)C2=C(O)C=C(O)C=C2 > edfe54c27a619ebd $$$$ 166047 ROtclserve11150011362D 0 0.00000 0.000001120101 46 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 166047 > COC1=CC(=C(OC)C=C1)NC(=S)NN=C(C)C2=C(O)C=C(C)C(=C2)Cl > f0de5123ae8fa3bd $$$$ 166048 ROtclserve11150011362D 0 0.00000 0.000001120104 46 47 0 0 0 0 0 0 0 0 2 V2000 6.3301 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > 166048 > COC1=CC(=C(OC)C=C1)NC(=S)NN=C(C)C2=CC(=C(O)C=C2O)[N+]([O-])=O > 9bd1b7eda0c9b7f4 $$$$ 166049 ROtclserve11150011362D 0 0.00000 0.000001120110 43 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 166049 > COC1=CC(=C(OC)C=C1)NC(=S)NN=C(C)C2=C(O)C=CC(=C2)Cl > d7f1c5e47a2e53f3 $$$$ 166050 ROtclserve11150011362D 0 0.00000 0.000001120111 46 47 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 166050 > COC1=CC(=C(OC)C=C1)NC(=S)NN=C(C)C2=CC(=C(O)C=C2)C > 925a9f762695bcae $$$$ 166051 ROtclserve11150011362D 0 0.00000 0.000001120113 46 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 17 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 166051 > COC(=O)C1=C(C)NC(=S)N[CH]1C2=C(Cl)C=C(C=C2)N(CCCl)CCCl > d3ca5938e4638a08 $$$$ 166052 ROtclserve11150011362D 0 0.00000 0.000001120135 49 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 18 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 166052 > CCOC(=O)C1=C(C)NC(=O)N[CH]1C2=C(Cl)C=C(C=C2)N(CCCl)CCCl > efc6ddcc4743a90b $$$$ 166053 ROtclserve11150011362D 0 0.00000 0.000001120159 37 39 0 0 0 0 0 0 0 0 2 V2000 2.7167 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.1488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5827 -2.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -3.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.3512 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1808 3.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 3.8512 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1808 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -0.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -1.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -0.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -1.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 7 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 166053 > CC(=O)C1=C(NC(=O)N[CH]1C2=CC=CO2)C3=CC=C(C=C3)[N+]([O-])=O > e19b0eb9de139c7b $$$$ 166054 ROtclserve11150011362D 0 0.00000 0.000001120173 35 37 0 0 0 0 0 0 0 0 1 V2000 4.4487 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3147 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 2.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 2.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 166054 > CC(=O)C1=C(NC(=O)N[CH]1C2=CC=CO2)C3=CC=CC=C3 > f19bb7527cf900d9 $$$$ 166055 ROtclserve11150011362D 0 0.00000 0.000001120186 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 166055 > COC(=O)C1=C(C)NC(=S)N[CH]1C2=CC=CO2 > dbb13c9e0c007346 $$$$ 166056 ROtclserve11150011362D 0 0.00000 0.000001120199 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 166056 > COC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=C(OC)C=C2 > b25149ee6130d870 $$$$ 166057 ROtclserve11150011362D 0 0.00000 0.000001120218 49 51 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 166057 > CCOC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=C(C=C2)N=CC3=C(O)C=CC(=C3)Br > 8c12c5fa5727917b $$$$ 166058 ROtclserve11150011362D 0 0.00000 0.000001120238 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 166058 > CCOC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=C(C)C=C2 > f407c24c00650705 $$$$ 166059 ROtclserve11150011362D 0 0.00000 0.000001120254 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 166059 > COC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=CC=C2 > 695aba82d7bf528e $$$$ 166060 ROtclserve11150011362D 0 0.00000 0.000001120265 49 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 166060 > 5966-92-7 > CCOC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=C(C=C2)N(CCCl)CCCl > a538dd424105260c $$$$ 166061 ROtclserve11150011362D 0 0.00000 0.000001120290 50 51 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 17 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 166061 > COC(=O)C1=C(C)NC(=O)N[CH]1C2=CC=C(N(CCCl)CCCl)C(=C2)OC > acbcf4161fe73270 $$$$ 166062 ROtclserve11150011362D 0 0.00000 0.000001120308 145152 0 0 0 0 0 0 0 0 1 V2000 14.3987 -0.9004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5366 -1.4071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6667 -0.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6590 0.0862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7892 0.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9347 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5212 0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3910 0.0996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2532 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2455 1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1076 2.1128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9775 1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8396 2.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7095 1.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7172 0.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8319 3.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6941 3.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5639 3.1395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4261 3.6462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2959 3.1529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1581 3.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1735 1.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3036 2.1529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5716 2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4415 1.6462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4492 0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4183 4.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9621 3.6195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0999 3.1128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2301 3.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9543 4.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2686 -1.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5443 -2.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -1.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 0.5662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1511 1.0800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -0.4547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5993 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -0.9547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6228 0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -0.9615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 -0.4547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6071 -2.0031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6717 -2.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1750 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -3.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7404 -0.9254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6883 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 -0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1511 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2505 2.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 2.1647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0456 3.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 2.7216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0010 2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0010 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4035 -1.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0021 -1.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1274 -0.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 -0.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3863 0.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4697 0.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8629 0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5683 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8444 1.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3209 1.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9170 2.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1827 0.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8271 3.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5591 3.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9606 3.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8352 2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6974 3.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1783 1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8381 2.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9069 1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8292 0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4540 0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0692 0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9529 4.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4966 3.9336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0951 3.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6955 3.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4150 4.9253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8031 -1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0836 -2.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8094 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 1.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -1.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8114 -1.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1819 -1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5089 -1.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 0.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 0.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -3.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -3.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 -4.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -3.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -3.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -3.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -2.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -1.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 0.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 0.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -2.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -2.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -2.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -1.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 1.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 1.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7465 -1.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5447 -1.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2662 -1.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6680 -0.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7077 2.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 2.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 1.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6656 3.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0385 4.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 3.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 3.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 2.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 2.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 1.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 24 23 1 0 0 0 0 21 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 36 6 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 42 41 1 0 0 0 0 39 42 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 52 51 1 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 44 54 1 0 0 0 0 53 55 1 0 0 0 0 46 56 1 0 0 0 0 56 57 1 0 0 0 0 42 57 1 0 0 0 0 45 58 1 0 0 0 0 58 59 1 0 0 0 0 38 59 2 0 0 0 0 39 60 1 0 0 0 0 60 61 1 0 0 0 0 36 61 1 0 0 0 0 63 62 1 0 0 0 0 37 63 1 0 0 0 0 65 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 36 67 1 0 0 0 0 1 68 1 0 0 0 0 2 69 1 0 0 0 0 3 70 1 0 0 0 0 4 71 1 0 0 0 0 9 72 1 0 0 0 0 10 73 1 0 0 0 0 10 74 1 0 0 0 0 12 75 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 0 0 0 0 15 78 1 0 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 19 81 1 0 0 0 0 20 82 1 0 0 0 0 21 83 1 0 0 0 0 22 84 1 0 0 0 0 23 85 1 0 0 0 0 24 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 0 0 0 0 27 89 1 0 0 0 0 27 90 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 30 93 1 0 0 0 0 31 94 1 0 0 0 0 32 95 1 0 0 0 0 33 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 0 0 0 0 37 99 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 40102 1 0 0 0 0 41103 1 0 0 0 0 41104 1 0 0 0 0 41105 1 0 0 0 0 43106 1 0 0 0 0 43107 1 0 0 0 0 43108 1 0 0 0 0 45109 1 0 0 0 0 46110 1 0 0 0 0 48111 1 0 0 0 0 48112 1 0 0 0 0 49113 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 50116 1 0 0 0 0 51117 1 0 0 0 0 52118 1 0 0 0 0 53119 1 0 0 0 0 54120 1 0 0 0 0 54121 1 0 0 0 0 55122 1 0 0 0 0 56123 1 0 0 0 0 56124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 58127 1 0 0 0 0 58128 1 0 0 0 0 59129 1 0 0 0 0 60130 1 0 0 0 0 60131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 63137 1 0 0 0 0 64138 1 0 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 65141 1 0 0 0 0 66142 1 0 0 0 0 66143 1 0 0 0 0 67144 1 0 0 0 0 67145 1 0 0 0 0 M END > 166062 > 16830-15-2 > C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C[CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2[CH]1C)C(=O)O[CH]6O[CH](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](C)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)[CH](O)[CH](O)[CH]6O > 360c2e71a3d796cc $$$$ 166063 ROtclserve11150011362D 0 0.00000 0.000001120310 83 87 0 0 0 0 0 0 0 0 1 V2000 8.0339 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -0.2390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2572 0.2610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5993 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1511 1.7956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0572 1.2818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0010 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0010 2.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 3.4373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1260 2.8803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2505 3.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0456 4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9347 -0.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7892 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1511 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.2610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -0.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6071 -1.2875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6717 -1.8372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1750 -2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -2.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7404 -0.2097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6883 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 0.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -1.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -1.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5089 -0.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -0.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8114 -1.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1819 -0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 2.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 1.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 1.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 2.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 3.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 3.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 2.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 3.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7077 3.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 2.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6656 4.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0385 5.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3285 0.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2662 -0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6680 0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7465 -0.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5447 -0.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 0.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 1.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 0.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 1.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -1.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -2.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -3.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 -4.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -3.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -2.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 0.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -2.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -2.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -1.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 23 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 30 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 23 32 1 0 0 0 0 31 33 1 0 0 0 0 24 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 6 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 24 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 M END > 166063 > 464-92-6 > C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C[CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O > 342b69fbf6530440 $$$$ 166064 ROtclserve11150011362D 0 0.00000 0.000001120312 28 29 0 0 0 0 0 0 0 0 1 V2000 4.0032 1.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0032 1.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3122 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 0.9571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7431 0.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 2.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 1.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 1.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 1.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 3.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 3.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 13 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 166064 > OC[CH]1O[CH]([CH](O)[CH]1O)C2=COC(=O)NC2=O > c98a9edc9d5c96d9 $$$$ 166065 ROtclserve11150011362D 0 0.00000 0.000001120337 45 49 0 0 0 0 0 0 0 0 1 V2000 7.3650 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -0.9184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6069 -0.5027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9369 -1.2190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9590 -1.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4054 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0703 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 3.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 3.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 -2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -3.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 -2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8715 -3.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 -2.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8954 -0.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 -0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -0.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 1.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -0.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 3.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 4.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 2.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 -3.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -2.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -3.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 -2.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -2.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -3.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7311 -4.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4754 -3.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 166065 > 49686-55-7 > COC1=C[C]23CCCN2C[CH](O)C4=C(C=C5OCOC5=C4)[CH]3[CH]1O > 56633b20eef9a683 $$$$ 166066 ROtclserve11150011362D 0 0.00000 0.00000122315 51151-93-0 45 50 0 0 0 0 0 0 0 0 1 V2000 6.1585 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8814 -2.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -0.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -1.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 -2.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 3.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 -0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -0.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -2.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -2.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -3.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 -2.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 0.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 -2.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 -2.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -1.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 -0.0594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -2.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 -3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -3.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 2.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 3.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 4.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 5 8 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 166066 > 51151-93-0 > COC12CC34CCCN3CC(O1)C5=C(C=C6OCOC6=C5)C4C2O > bbfbfe29e9787bec $$$$ 166067 ROtclserve11150011362D 0 0.00000 0.000001120361 50 54 0 0 0 0 0 0 0 0 1 V2000 4.3260 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 2.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 1.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8792 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -1.3030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0835 -1.7187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9623 -2.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8612 -2.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -2.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 2.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 1.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 2.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 2.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 3.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 3.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -0.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -3.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -3.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -2.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -2.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -0.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 2.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 2.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -0.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 2.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 0.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 166067 > CO[CH]1C[C]23N(CCCC4=C2C=C(OC)C(=C4)OC)C[CH]5O[C]35C=C1 > f6381dcfef775bb0 $$$$ 166068 ROtclserve11150011362D 0 0.00000 0.000001120374 51 54 0 0 0 0 0 0 0 0 1 V2000 4.3260 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 2.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 1.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8792 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -1.3030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5315 -2.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 2.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 1.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 2.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 2.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 3.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 3.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -0.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -3.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -3.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -2.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 0.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5615 1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -2.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -2.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -0.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 2.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 2.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -0.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 2.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 166068 > 38750-53-7 > CO[CH]1CC=C2CCN3CCCC4=C(C=C(OC)C(=C4)OC)[C]23C1 > fabbf28c890c3a9f $$$$ 166069 ROtclserve11150011362D 0 0.00000 0.000001120398 51 54 0 0 0 0 0 0 0 0 1 V2000 4.3260 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 2.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 1.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8792 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -1.3030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5315 -2.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 2.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 1.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 2.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 2.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 3.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 3.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -0.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -3.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -3.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -2.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 0.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5615 1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -2.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -2.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -0.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 2.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 2.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -0.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 2.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 166069 > 51095-85-3 > CO[CH]1CC=C2CCN3CCCC4=C(C=C(OC)C(=C4)OC)[C]23C1 > fabbf28c890c3a9f $$$$ 166070 ROtclserve11150011362D 0 0.00000 0.000001120422 46 50 0 0 0 0 0 0 0 0 1 V2000 5.9912 2.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 2.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 1.1410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8792 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -1.2386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5315 -1.9548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -2.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 1.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 2.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 2.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 2.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5451 2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 1.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -0.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -3.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -3.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -2.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 0.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5615 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -1.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -2.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -0.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.4803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -0.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -0.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 2.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 3.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 1.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 166070 > 24204-36-2 > CO[CH]1CC=C2CCN3CCCC4=C(C=C5OCOC5=C4)[C]23C1 > b94b96453d7e7f39 $$$$ 166071 ROtclserve11150011362D 0 0.00000 0.000001120435 41 42 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 166071 > 10140-70-2 > C[CH]1CCCCCC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 > f79ed429093a128e $$$$ 166073 ROtclserve11150011362D 0 0.00000 0.00000122321 999-99-9 37 40 0 0 0 0 0 0 0 0 1 V2000 4.8968 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 1.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 0.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -1.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2442 -0.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 18 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 166073 > 999-99-9 > O=C1O[Zn]2(NC13CCCC3)NC4(CCCC4)C(=O)O2 > 2980419ccf05e583 $$$$ 166074 ROtclserve11150011362D 0 0.00000 0.000001120441 45 48 0 0 0 0 0 0 0 0 1 V2000 6.8335 1.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 2.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7905 1.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.5591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -2.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -2.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.4978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 1.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 2.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6490 2.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5004 0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0936 0.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 0.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 -0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -0.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -0.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 6 26 2 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 166074 > 40501-68-6 > ClC1=CC=C(OCC2=C(CN3CCOCC3)C4=CC(=CC=C4S2)Cl)C=C1 > 56ed76563194f784 $$$$ 166075 ROtclserve11150011362D 0 0.00000 0.000001120449 47 50 0 0 0 0 0 0 0 0 1 V2000 6.8335 1.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 2.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7905 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.5591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -2.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -2.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.4978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 1.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 2.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6490 2.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3374 1.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1730 2.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5004 0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0936 0.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 0.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 -0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -0.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -0.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 1 8 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 6 26 2 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 166075 > 40448-99-5 > ClC1=CC=C(OCC2=C(CN3CCCCC3)C4=CC(=CC=C4S2)Cl)C=C1 > 76f8ccdee2dade93 $$$$ 166087 ROtclserve11150011362D 0 0.00000 0.000001120455 27 28 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 166087 > 24706-50-1 > O=C1CCCC(=C1)NC2=CC=CC=C2 > c34d1be02f91de58 $$$$ 166099 ROtclserve11150011362D 0 0.00000 0.000001120459 33 35 0 0 0 0 0 0 0 0 2 V2000 7.4852 0.9308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8955 0.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1549 -0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -0.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4911 0.8225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8191 1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9819 1.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8744 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1871 -1.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -0.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.3993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 1.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 0.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 1.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4880 -0.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 0.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 -1.2617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -2.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -1.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 1 14 1 M END > 166099 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC3=[N+](C=CN3)C2=O > 3e4e116bd4790803 $$$$ 166100 ROtclserve11150011362D 0 0.00000 0.000001120484 62 64 0 0 0 0 0 0 0 0 2 V2000 3.7321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 7 10 1 0 0 0 0 12 23 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M CHG 2 7 1 12 1 M END > 166100 > 23476-83-7 > O[CH](CCl)CN1CC[N+]2(CC1)CC[N+]3(CCN(CC3)C[CH](O)CCl)CC2 > 3c18a8e7de716e1d $$$$ 166101 ROtclserve11150011362D 0 0.00000 0.000001120507 29 30 0 0 0 0 0 0 0 0 1 V2000 5.8144 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 3.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 4.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 4.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166101 > COC(=O)C1=CN(C=CC2=CC=CC=C2)C=N1 > 0157f1705b70e0ee $$$$ 166102 ROtclserve11150011362D 0 0.00000 0.000001120511 32 33 0 0 0 0 0 0 0 0 1 V2000 6.2353 1.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -0.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 0.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 3.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 4.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 4.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 12 13 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 166102 > COC(=O)C1=C(N(C=CC2=CC=CC=C2)C=N1)C(O)=O > 63cb6ca88df2ec6e $$$$ 166103 ROtclserve11150011362D 0 0.00000 0.000001120520 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166103 > C1=CC=C(C=C1)C=CN2C=CN=C2 > 4182396c4f3d8215 $$$$ 166104 ROtclserve11150011362D 0 0.00000 0.000001120522 30 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 0.3861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1719 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -0.9186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 0.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7180 1.9378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 2.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 1.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -1.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -2.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 -1.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 2 0 0 0 0 16 17 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 166104 > 69707-18-2 > CCOC(=O)C1=CN2C=CC3=C(C=CC=C3)C2=N1 > e09c56f6435c6800 $$$$ 166105 ROtclserve11150011362D 0 0.00000 0.000001120532 35 36 0 0 0 0 0 0 0 0 1 V2000 7.1863 0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -0.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 0.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 0.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 1.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 3.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 4.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 4.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 6 14 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 166105 > COC(=O)C1=C(N(C=CC2=CC=CC=C2)C=N1)C(=O)OC > 1d881191ba0bb9b0 $$$$ 166106 ROtclserve11150011362D 0 0.00000 0.000001120541 29 31 0 0 0 0 0 0 0 0 1 V2000 5.2619 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 2 8 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166106 > 71323-25-6 > C1=CC=C(C=C1)C=CN2C=NC3=CC=CC=C23 > 63b472ad4a22e1f0 $$$$ 166107 ROtclserve11150011362D 0 0.00000 0.000001120543 50 54 0 0 0 0 0 0 0 0 1 V2000 4.2929 1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.1901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7071 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 -0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 -2.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -2.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 1.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 3.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 3.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 2.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 166107 > 19352-70-6 > O=C1N([CH](C2=CC=CC=C2)C1(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 7fa2255eb15cc769 $$$$ 166108 ROtclserve11150011362D 0 0.00000 0.000001120553 49 53 0 0 0 0 0 0 0 0 1 V2000 4.2929 1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.1901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7071 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 3.1901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 -0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 -2.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -2.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 1.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 3.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 2.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 166108 > 51527-30-1 > O=C1N([CH](C2=CC=CC=C2)C1(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CN=C5 > 1727e3b0bfa27a3c $$$$ 166109 ROtclserve11150011362D 0 0.00000 0.000001120564 52 56 0 0 0 0 0 0 0 0 2 V2000 5.7071 3.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 0.7064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7071 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -3.2936 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8411 -3.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -3.7936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5731 -1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 3.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 3.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 3.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7944 2.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7944 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 0.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -2.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -2.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 3.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 4.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9739 3.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 2.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 1.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 -0.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 -1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9739 -1.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 0.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 1.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 166109 > 51527-35-6 > [O-][N+](=O)C1=CC=C(C=C1)[CH]2N(C3=CC=CC=C3)C(=O)C2(C4=CC=CC=C4)C5=CC=CC=C5 > f0dc6f350b2832b6 $$$$ 166110 ROtclserve11150011362D 0 0.00000 0.000001120571 49 53 0 0 0 0 0 0 0 0 1 V2000 4.2929 1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.1901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7071 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 -2.3114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 -0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -2.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 1.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 3.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 3.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 2.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 166110 > 51527-34-5 > O=C1N([CH](C2=CC=NC=C2)C1(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 347b0bff01e52f11 $$$$ 166111 ROtclserve11150011362D 0 0.00000 0.000001120574 32 34 0 0 0 0 0 0 0 0 1 V2000 6.6353 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.0550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 -0.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -0.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 3.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 166111 > O[CH](CN1C=NC2=C1C=CC=C2)C3=CC=CC=C3 > 5c12b3039806c557 $$$$ 166112 ROtclserve11150011362D 0 0.00000 0.00000122338 999-99-9 39 44 0 0 0 0 0 0 0 0 2 V2000 7.2476 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 0.0331 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5321 2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -0.9447 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8805 0.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -2.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 -3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8806 -2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -2.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -3.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4031 -1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 -2.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 21 26 2 0 0 0 0 24 27 2 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 19 23 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M CHG 2 6 1 8 1 M END > 166112 > 999-99-9 > O=C1O[Zn]2(OC(=O)C3=CC=C4C=CC=CC4=[N+]23)[N+]5=C1C=CC6=C5C=CC=C6 > 89a58658db8ca66d $$$$ 166113 ROtclserve11150011362D 0 0.00000 0.000001120595 39 38 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 166113 > OCCC(=CCCCC=C(CCO)C(O)=O)C(O)=O > c41089f1cb3810a3 $$$$ 166114 ROtclserve11150011362D 0 0.00000 0.000001120615 42 41 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 166114 > OCCC(=CCCCCC=C(CCO)C(O)=O)C(O)=O > 4dc00a6935e359b0 $$$$ 166115 ROtclserve11150011362D 0 0.00000 0.000001120627 45 44 0 0 0 0 0 0 0 0 1 V2000 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 18 20 1 0 0 0 0 4 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 166115 > OCCC(=CCCCCCC=C(CCO)C(O)=O)C(O)=O > 8be9eab8042b54fa $$$$ 166116 ROtclserve11150011362D 0 0.00000 0.000001120636 48 47 0 0 0 0 0 0 0 0 1 V2000 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 19 21 1 0 0 0 0 4 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 166116 > OCCC(=CCCCCCCC=C(CCO)C(O)=O)C(O)=O > f8dd80cf784e500c $$$$ 166117 ROtclserve11150011362D 0 0.00000 0.000001120646 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 3.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9408 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -1.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 0.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 0.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -0.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3557 2.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 2.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 1.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7733 1.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -4.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -3.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -3.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -2.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 2 15 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 166117 > 67194-29-0 > O=C1OCCC1=CCCCC=C2CCOC2=O > 0035c462e49edd1a $$$$ 166118 ROtclserve11150011362D 0 0.00000 0.000001120654 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1672 3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 3.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 4.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 4.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 4.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2517 4.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 3.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 2.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -4.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -4.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -3.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -2.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 2 16 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 166118 > O=C1OCCC1=CCCCCC=C2CCOC2=O > 891da30e30a43bdb $$$$ 166119 ROtclserve11150011362D 0 0.00000 0.000001120662 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1377 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8069 3.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 4.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 0.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -0.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 1.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 1.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 2.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8733 4.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1153 4.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 4.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 4.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -4.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -2.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 2 17 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 166119 > O=C1OCCC1=CCCCCCC=C2CCOC2=O > 3dbd0f9be70444bd $$$$ 166120 ROtclserve11150011362D 0 0.00000 0.000001120677 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 5.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0332 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -5.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3306 5.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 5.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3432 3.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 4.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -5.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -5.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -4.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -3.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 2 18 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 166120 > O=C1OCCC1=CCCCCCCC=C2CCOC2=O > 76aeeaa5a72572a1 $$$$ 166121 ROtclserve11150011362D 0 0.00000 0.000001120687 41 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -4.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -5.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -4.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -2.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 3.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 4.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 3.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 1.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 2.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -2.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -1.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 5.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 5.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -5.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -5.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -4.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -3.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 2 15 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 166121 > C=CCCCCCCCCC=C1CCOC1=O > 9f6dcaa9474facc1 $$$$ 166122 ROtclserve11150011362D 0 0.00000 0.000001120693 27 28 0 0 0 0 0 0 0 0 1 V2000 4.8535 -0.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 2.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 2.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 11 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 166122 > O=C1OCCC1=C[CH]2CCC=CC2 > a2b759c8a7a1756c $$$$ 166123 ROtclserve11150011362D 0 0.00000 0.00000122349 999-99-9 63 68 0 0 0 0 0 0 0 0 1 V2000 5.7812 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 0.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2708 -0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6020 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -1.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1558 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3218 -2.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -2.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1684 -2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2639 -1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 2.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1495 -2.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 0.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 -1.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2014 0.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0338 -2.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -1.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -1.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 0.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 -1.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3351 -0.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7746 -0.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3013 -0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1549 -2.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 -2.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8369 -3.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6895 -3.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3694 -2.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2789 -2.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4074 -2.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5839 -1.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 24 26 1 0 0 0 0 18 27 1 0 0 0 0 17 28 1 0 0 0 0 28 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 166123 > 999-99-9 > CC1CC2OC(=O)C(=C)C2C(OC(=O)C3C4CC5CC(C4)CC3C5)C6(C)C1C=CC6=O > 63ad3a97e17b14f2 $$$$ 166124 ROtclserve11150011362D 0 0.00000 0.000001120701 42 44 0 0 0 0 0 0 0 0 1 V2000 2.9749 0.6213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1974 -0.3537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0984 -0.7876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9994 -0.3537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7812 -0.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 1.4031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2219 0.6213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9872 0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 2.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 1.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 2.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -2.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 1.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -0.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -2.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0271 -2.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 1.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 0.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 -0.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 0.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -2.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -1.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -0.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 17 20 2 0 0 0 0 3 21 1 0 0 0 0 6 22 2 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 166124 > 10180-86-6 > C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH]1C=CC3=O > 0873eb366603c14d $$$$ 166125 ROtclserve11150011362D 0 0.00000 0.000001120706 55 58 0 0 0 0 0 0 0 0 1 V2000 4.9994 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 0.4171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9994 0.8510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7812 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 0.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 1.8259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1974 0.8510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5984 2.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 2.6077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2219 1.8259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1500 2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 3.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 3.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 3.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1242 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4896 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 -2.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2314 -3.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 -3.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4784 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -0.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 0.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 1.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 2.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 2.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 1.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 2.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 1.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 2.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -1.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 0.2128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -0.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -0.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -0.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 -2.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 -4.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4468 -4.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4568 -3.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8650 -1.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 18 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 166125 > 40737-25-5 > C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(=O)CCC3=CC=CC=C3)[C]4(C)[CH]1C=CC4=O > ff4dc3e394803579 $$$$ 166126 ROtclserve11150011362D 0 0.00000 0.000001120709 49 51 0 0 0 0 0 0 0 0 1 V2000 3.5984 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 2.2092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2219 1.4274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9994 0.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7812 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 1.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1974 0.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0984 0.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9994 -0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 3.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 1.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 3.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1267 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 2.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 2.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 1.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 2.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 0.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -0.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -0.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -1.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 0.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 -2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 -3.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 -3.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -2.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7039 -1.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -1.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 2 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 166126 > 40737-20-0 > C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(=O)C=C(C)C)[C]3(C)[CH]1C=CC3=O > 0a74630ebd7f0e43 $$$$ 166127 ROtclserve11150011362D 0 0.00000 0.000001120714 51 53 0 0 0 0 0 0 0 0 1 V2000 3.5984 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 2.2092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2219 1.4274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9994 0.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7812 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 1.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1974 0.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0984 0.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9994 -0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 3.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 1.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 3.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1267 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 2.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 2.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 1.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 2.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 0.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -0.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -0.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -1.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 0.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -1.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 -2.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 -1.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 -3.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 -3.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -2.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7039 -1.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -1.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 2 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 166127 > 40737-22-2 > CC(C)CC(=O)O[CH]1[CH]2[CH](C[CH](C)[CH]3C=CC(=O)[C]13C)OC(=O)C2=C > 41f43ef169b71064 $$$$ 166128 ROtclserve11150011362D 0 0.00000 0.000001120734 84 86 0 0 0 0 0 0 0 0 1 V2000 4.9994 4.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 4.8556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9994 5.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7812 4.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 4.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 4.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 6.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1974 5.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5984 7.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 7.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2219 6.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9872 6.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 6.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 8.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 7.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 7.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 3.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 4.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 3.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8286 0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4614 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 -4.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5780 -5.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3598 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2107 -6.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9926 -7.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8435 -8.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 3.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 4.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 4.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 5.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 7.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 6.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 5.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 6.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 5.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 7.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 7.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 7.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 5.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 5.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 6.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 3.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 4.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 3.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 2.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7836 2.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 2.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 1.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 0.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4163 0.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1251 1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 0.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3831 -0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0491 -0.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -1.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 -2.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6819 -2.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3907 -1.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3574 -3.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6486 -3.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3147 -4.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0235 -3.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9902 -4.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2814 -5.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9475 -5.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 -5.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 -6.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 -7.1648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5803 -7.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2891 -6.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2305 -8.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7511 -8.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -8.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 18 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 M END > 166128 > 40780-06-1 > CCCCCCCCCCCCCCCC(=O)O[CH]1[CH]2[CH](C[CH](C)[CH]3C=CC(=O)[C]13C)OC(=O)C2=C > 1c7bcedc44a120fe $$$$ 166129 ROtclserve11150011362D 0 0.00000 0.000001120751 20 21 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.6785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7431 1.0093 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5352 0.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166129 > [O-][N+](=O)N1C=NN=C1C2=CC=CC=C2 > 8c45f6cca8093fa9 $$$$ 166130 ROtclserve11150011362D 0 0.00000 0.000001120754 14 14 0 0 0 0 0 0 0 0 1 V2000 5.3692 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 166130 > 55248-20-9 > NNC1=NN=CN1N > 6846dd402ab5943a $$$$ 166131 ROtclserve11150011362D 0 0.00000 0.000001120756 17 17 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.1452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 166131 > 20939-16-6 > CCC1=NNC(=S)N1N > 3edff64cfc196e00 $$$$ 166132 ROtclserve11150011362D 0 0.00000 0.000001120761 25 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 5 10 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 166132 > NC1=C(Br)C=C(C=N1)C(=O)C2=CC=CC=C2 > 900f2a4196954dbf $$$$ 166134 ROtclserve11150011362D 0 0.00000 0.000001120763 136140 0 0 0 0 0 0 0 0 1 V2000 9.3678 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2501 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1162 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9822 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9822 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8482 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1162 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2501 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 -2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -2.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1359 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3491 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0289 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4019 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1641 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0620 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8921 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7901 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6202 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5182 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3483 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2462 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3141 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3254 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6575 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3087 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7192 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5523 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8580 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1162 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9082 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1582 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3852 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8344 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -2.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 -1.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -3.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -1.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -2.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -1.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -1.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 -0.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -0.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 -2.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -1.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -0.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -0.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 1.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 2.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 0.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 0.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 1.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 0.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -1.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3468 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 -2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5602 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3062 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9254 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3730 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0367 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8971 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7281 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4766 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9001 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7485 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6531 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 38 37 1 0 0 0 0 36 38 1 0 0 0 0 40 39 1 0 0 0 0 38 40 1 0 0 0 0 42 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 4 52 1 0 0 0 0 52 53 2 0 0 0 0 51 54 1 0 0 0 0 51 55 1 0 0 0 0 5 55 1 0 0 0 0 56 57 1 0 0 0 0 47 57 1 0 0 0 0 46 58 1 0 0 0 0 45 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 44 63 1 0 0 0 0 43 64 1 0 0 0 0 8 65 1 0 0 0 0 14 21 1 0 0 0 0 1 66 1 0 0 0 0 7 67 1 0 0 0 0 7 68 1 0 0 0 0 7 69 1 0 0 0 0 11 70 1 0 0 0 0 15 71 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 80 1 0 0 0 0 20 81 1 0 0 0 0 22 82 1 0 0 0 0 22 83 1 0 0 0 0 23 84 1 0 0 0 0 23 85 1 0 0 0 0 24 86 1 0 0 0 0 24 87 1 0 0 0 0 25 88 1 0 0 0 0 25 89 1 0 0 0 0 26 90 1 0 0 0 0 26 91 1 0 0 0 0 27 92 1 0 0 0 0 27 93 1 0 0 0 0 28 94 1 0 0 0 0 28 95 1 0 0 0 0 29 96 1 0 0 0 0 32 97 1 0 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 34100 1 0 0 0 0 35101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 39107 1 0 0 0 0 40108 1 0 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42112 1 0 0 0 0 43113 1 0 0 0 0 44114 1 0 0 0 0 45115 1 0 0 0 0 46116 1 0 0 0 0 47117 1 0 0 0 0 48118 1 0 0 0 0 49119 1 0 0 0 0 54120 1 0 0 0 0 54121 1 0 0 0 0 54122 1 0 0 0 0 56123 1 0 0 0 0 56124 1 0 0 0 0 56125 1 0 0 0 0 58126 1 0 0 0 0 58127 1 0 0 0 0 58128 1 0 0 0 0 61129 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 63132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 64135 1 0 0 0 0 65136 1 0 0 0 0 M END > 166134 > CO[CH]1C=CO[C]2(C)OC3=C(C2=O)C4=C(O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)C(=C4C(=C3C)O)O)C=NN5CCCCCCCCCCCC5 > 7cad8f7422ebb4cd $$$$ 166135 ROtclserve11150011362D 0 0.00000 0.000001120764 150153 0 0 0 0 0 0 0 0 1 V2000 9.8612 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8496 0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7436 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4756 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4756 2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3417 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7436 2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8496 2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8612 3.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9436 2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9436 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2115 1.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 0.7517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 2.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 3.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 4.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8346 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -4.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9628 -3.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -2.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2231 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0456 1.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0352 2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8425 3.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 0.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 -0.2590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5224 -1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -1.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8953 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 -0.8198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6575 -1.3775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5555 -0.9374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3856 -1.4950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2835 -1.0549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1136 -1.6126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0116 -1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8417 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7397 -1.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8075 -0.2924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8188 -0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1510 -0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8021 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2126 0.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8758 -3.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0458 -2.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -0.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 -2.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4197 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -2.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6234 0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -2.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 3.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4017 -0.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6517 2.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8786 3.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0317 3.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3279 4.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0819 0.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 1.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 1.7217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 0.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 1.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 0.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 2.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 2.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 2.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 4.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 4.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 3.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 5.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5267 -5.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3728 -5.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1426 -4.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3557 -4.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 -5.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 -3.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 -3.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4839 -3.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8851 -3.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 -2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3008 -1.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 -1.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 -2.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8302 -0.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 -0.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -0.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 -0.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 1.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 0.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 0.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 2.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 0.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -0.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -0.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -2.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 0.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 0.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -0.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 -1.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 -0.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 -1.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8403 -0.7821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5569 -1.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0537 -0.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7996 -2.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7379 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4188 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8664 0.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5301 -3.6826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3905 -3.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2216 -2.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9700 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 0.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 -0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -3.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -4.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9704 -3.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2419 0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 0.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0048 0.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 -2.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1465 4.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 16 32 1 0 0 0 0 12 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 36 37 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 42 41 1 0 0 0 0 40 42 1 0 0 0 0 44 43 1 0 0 0 0 42 44 1 0 0 0 0 46 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 4 56 1 0 0 0 0 56 57 2 0 0 0 0 55 58 1 0 0 0 0 55 59 1 0 0 0 0 5 59 1 0 0 0 0 60 61 1 0 0 0 0 51 61 1 0 0 0 0 50 62 1 0 0 0 0 49 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 48 67 1 0 0 0 0 47 68 1 0 0 0 0 8 69 1 0 0 0 0 1 70 1 0 0 0 0 7 71 1 0 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 11 74 1 0 0 0 0 14 75 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 80 1 0 0 0 0 19 81 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 21 84 1 0 0 0 0 21 85 1 0 0 0 0 22 86 1 0 0 0 0 22 87 1 0 0 0 0 23 88 1 0 0 0 0 23 89 1 0 0 0 0 24 90 1 0 0 0 0 24 91 1 0 0 0 0 24 92 1 0 0 0 0 25 93 1 0 0 0 0 25 94 1 0 0 0 0 25 95 1 0 0 0 0 26 96 1 0 0 0 0 26 97 1 0 0 0 0 27 98 1 0 0 0 0 27 99 1 0 0 0 0 28100 1 0 0 0 0 28101 1 0 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 30105 1 0 0 0 0 31106 1 0 0 0 0 31107 1 0 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 36111 1 0 0 0 0 36112 1 0 0 0 0 36113 1 0 0 0 0 38114 1 0 0 0 0 39115 1 0 0 0 0 40116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 42120 1 0 0 0 0 43121 1 0 0 0 0 44122 1 0 0 0 0 45123 1 0 0 0 0 45124 1 0 0 0 0 45125 1 0 0 0 0 46126 1 0 0 0 0 47127 1 0 0 0 0 48128 1 0 0 0 0 49129 1 0 0 0 0 50130 1 0 0 0 0 51131 1 0 0 0 0 52132 1 0 0 0 0 53133 1 0 0 0 0 58134 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 60137 1 0 0 0 0 60138 1 0 0 0 0 60139 1 0 0 0 0 62140 1 0 0 0 0 62141 1 0 0 0 0 62142 1 0 0 0 0 65143 1 0 0 0 0 65144 1 0 0 0 0 65145 1 0 0 0 0 67146 1 0 0 0 0 67147 1 0 0 0 0 67148 1 0 0 0 0 68149 1 0 0 0 0 69150 1 0 0 0 0 M END > 166135 > 52474-42-7 > CCCCCCCCN(CCCCCCCC)N=CC1=C2NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]3(C)OC4=C(C3=O)C(=C1O)C(=C2O)C(=C4C)O)C > cd8a62d438a90035 $$$$ 166136 ROtclserve11150011362D 0 0.00000 0.000001120768 15 16 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 166136 > 41230-55-1 > CC1=NOC2=C1N=CC(=N2)Cl > 8c63336e6c93774a $$$$ 166137 ROtclserve11150011362D 0 0.00000 0.000001120769 11 11 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > 166137 > 19847-12-2 > N#CC1=CN=CC=N1 > 0e1a44bb6a097581 $$$$ 166138 ROtclserve11150011362D 0 0.00000 0.000001120770 15 15 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.7500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 4 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > 166138 > 39204-48-3 > [N-]=[N+]=NCC1=CN=CC=N1 > 7867317e28ac5ebc $$$$ 166139 ROtclserve11150011362D 0 0.00000 0.000001120777 17 18 0 0 0 0 0 0 0 0 1 V2000 4.9889 -1.7553 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 8 1 0 0 0 0 1 6 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 166139 > 56481-29-9 > CC1=NC(=C2C=NC=CN12)Br > 9ab2abcdb43d4bb7 $$$$ 166140 ROtclserve11150011362D 0 0.00000 0.000001120778 28 29 0 0 0 0 0 0 0 0 1 V2000 6.2781 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6888 2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 0.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 0.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 1.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 10 1 0 0 0 0 2 14 1 0 0 0 0 8 13 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 166140 > 56481-34-6 > CN(C)CC1=C2C=NC=CN2C(=N1)C > d432bacc85511bd6 $$$$ 166141 ROtclserve11150011362D 0 0.00000 0.000001120786 32 33 0 0 0 0 0 0 0 0 2 V2000 4.6783 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9459 1.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 0.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5526 1.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -2.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 2.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 2.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 2.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -0.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 10 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 7 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M CHG 1 3 1 M END > 166141 > 56481-37-9 > CC1=NC(=C2C=NC=CN12)C[N+](C)(C)C > 1e2a17be894697e0 $$$$ 166142 ROtclserve11150011362D 0 0.00000 0.00000122367 999-99-9 70 71 0 0 0 0 0 0 0 0 2 V2000 5.3884 3.0274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 3.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 3.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 3.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 5.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 3.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 4.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 6.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5530 4.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -4.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -4.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -5.9726 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7903 -6.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -6.4726 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5173 2.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 2.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 3.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 4.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 2.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 2.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 4.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 4.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 5.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 4.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 4.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 3.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 2.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 1.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 1.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1281 5.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 6.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5225 3.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 4.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 4.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 6.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 6.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 6.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 4.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 4.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0514 4.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 4.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -4.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -4.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 16 20 1 0 0 0 0 28 29 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > 166142 > 999-99-9 > CCCCP(CCCC)(CCCC)CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > ae04e901488bf9e9 $$$$ 166143 ROtclserve11150011362D 0 0.00000 0.000001120790 34 35 0 0 0 0 0 0 0 0 1 V2000 6.3291 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -2.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1263 -1.7552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -3.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 -4.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 -3.7794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 -1.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 20 21 3 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 166143 > 40448-82-6 > COC(=O)NC1=CC=CC2=C1C=C[CH](C#N)N2C(=O)OC > 80481b4898faa03a $$$$ 166144 ROtclserve11150011362D 0 0.00000 0.000001120797 29 30 0 0 0 0 0 0 0 0 1 V2000 7.1893 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5099 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1263 -0.0176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 -3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 -2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 17 18 3 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 166144 > 40448-88-2 > CCOC(=O)N1[CH](C=CC2=C1C=CC(=C2)Cl)C#N > 4ba14e9bbff00d06 $$$$ 166145 ROtclserve11150011362D 0 0.00000 0.000001120805 30 31 0 0 0 0 0 0 0 0 1 V2000 7.1893 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.9891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1263 -0.0176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 -2.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 17 18 3 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 166145 > 40448-81-5 > CC1=CC2=C(C=C1)N([CH](C=C2)C#N)C(=O)OC=C > 16a012cdba39601e $$$$ 166146 ROtclserve11150011362D 0 0.00000 0.000001120812 43 44 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1851 -0.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8744 -0.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5987 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1879 1.6141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8805 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5509 3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1384 1.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1367 0.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9447 -0.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9484 1.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 -2.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4580 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6227 -0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1387 1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1372 0.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6270 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4997 3.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3326 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3604 3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6903 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0386 -0.3088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5115 -0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8847 2.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0780 -1.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 10 26 1 0 0 0 0 26 27 2 0 0 0 0 17 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 166146 > NC1=NC(=C2N=CN([CH]3C[CH](CO)[CH](O)[CH]3O)C2=N1)N.OS(O)(=O)=O > 552e535051d84d4d $$$$ 166147 ROtclserve11150011362D 0 0.00000 0.000001120813 32 34 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.2218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 -0.7287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8004 -0.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 0.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 1.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 1.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 0.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 166147 > 91311-05-6 > NC1=NC(=C2N=NN([CH]3C[CH](O)[CH](CO)C3)C2=N1)Cl > 004749bc285ccf0b $$$$ 166148 ROtclserve11150011362D 0 0.00000 0.000001120838 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7047 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8434 2.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 3.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 166148 > 53458-32-5 > CSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(Cl)N=C23 > 25768b5555725827 $$$$ 166149 ROtclserve11150011362D 0 0.00000 0.000001120863 57 59 0 0 0 0 0 0 0 0 1 V2000 9.0084 -2.1723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 -1.2218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2706 -0.9144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0786 -1.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -3.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7327 -0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3219 0.3963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2724 0.0856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0824 0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0145 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6849 2.0899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0479 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7406 4.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4110 5.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7567 -1.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8236 -0.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6455 -1.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2120 -2.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7097 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1765 0.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0187 1.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6336 1.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4666 1.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9967 3.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8296 2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4288 3.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5959 4.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3597 5.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1926 4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8710 5.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8267 5.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9510 5.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 166149 > 53458-27-8 > CCCCSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(SCCCC)N=C23 > 3025b2f3ff777047 $$$$ 166150 ROtclserve11150011362D 0 0.00000 0.000001120889 45 47 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 3.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 1.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 3.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7528 3.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8577 1.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6768 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3640 2.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 166150 > 53458-39-2 > CCCCSC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC3=C(N)N=CN=C23 > 4a1f30d87fa19d30 $$$$ 166151 ROtclserve11150011362D 0 0.00000 0.000001120914 44 46 0 0 0 0 0 0 0 0 1 V2000 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0641 2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9769 2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 3.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9064 1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6993 1.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4116 3.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6188 3.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7237 1.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5429 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2301 2.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 166151 > 53458-21-2 > CCCCSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(Cl)N=C23 > dce8aa1407ae2490 $$$$ 166152 ROtclserve11150011362D 0 0.00000 0.000001120939 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 166152 > 53458-23-4 > NC1=C2N=CN([CH]3O[CH](CCl)[CH](O)[CH]3O)C2=NC(=N1)Cl > 47da75519042018f $$$$ 166153 ROtclserve11150011362D 0 0.00000 0.000001120964 28 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 2.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 2.2044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 2.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 4.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 3.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 1.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 166153 > 57464-42-3 > CSC1=C2N=CN(N=CC3=CC=CN3)C2=NC=N1 > 6a00f8cc726ae733 $$$$ 166154 ROtclserve11150011362D 0 0.00000 0.000001120970 41 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 -1.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 1.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 0.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 0.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8562 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -2.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -1.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 166154 > CSC1=C2N=C(CN(C)C3=CC=C(C=C3)C(O)=O)C=NC2=NC(=N1)N > 918318c983fb402f $$$$ 166155 ROtclserve11150011362D 0 0.00000 0.000001120987 30 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 2.7070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7307 1.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 3.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 4.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 2.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 166155 > 57464-45-6 > CSC1=C2N=CN(NCC3=CC=CN3)C2=NC=N1 > b396134e95c0bc2e $$$$ 166156 ROtclserve11150011362D 0 0.00000 0.000001121012 17 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 166156 > 28919-10-0 > CN(C)CNC=O > d6c9b5068ffcd66f $$$$ 166157 ROtclserve11150011362D 0 0.00000 0.000001121027 36 37 0 0 0 0 0 0 0 0 1 V2000 7.6138 0.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.3925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 2.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -0.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 -0.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 2.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 1.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 1.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 166157 > 57464-48-9 > CSC1=NC=NC2=C1N=CN2N[CH](CO)CCCO > d6971ac7a7e4cd17 $$$$ 166158 ROtclserve11150011362D 0 0.00000 0.000001121030 38 40 0 0 0 0 0 0 0 0 1 V2000 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0009 1.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 1.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5072 2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 3.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 166158 > 53458-18-7 > CCSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(F)N=C23 > 7bf6eefd664f8076 $$$$ 166159 ROtclserve11150011362D 0 0.00000 0.000001121055 39 41 0 0 0 0 0 0 0 0 1 V2000 6.4103 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6726 -0.0676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4806 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 0.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.2431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6743 0.9324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 2.9366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4499 4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -0.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 0.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0474 -0.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 1.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 0.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 2.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 1.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 4.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 5.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 5.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 4.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 3.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 166159 > 53458-26-7 > CCSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(O)N=C23 > 757453dc6f0392e6 $$$$ 166160 ROtclserve11150011362D 0 0.00000 0.000001121080 22 22 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 3 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 166160 > COC1=CC=CC(=C1OC)OC#N > 028dc52b4be0cf2a $$$$ 166161 ROtclserve11150011362D 0 0.00000 0.000001121084 31 33 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 166161 > 53458-47-2 > NC1=C2C=NN([CH]3O[CH](CCl)[CH](O)[CH]3O)C2=NC=N1 > 754db0101d473606 $$$$ 166162 ROtclserve11150011362D 0 0.00000 0.000001121109 30 32 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 166162 > 53458-33-6 > NC1=C2N=NN([CH]3O[CH](CCl)[CH](O)[CH]3O)C2=NC=N1 > 41646837f13b289b $$$$ 166163 ROtclserve11150011362D 0 0.00000 0.000001121134 42 43 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.7592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1851 -0.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8744 -0.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5987 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1879 1.6141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8805 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5509 3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1384 1.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1367 0.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9447 -0.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9484 1.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 -2.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4580 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6227 -0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1387 1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1372 0.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6270 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4997 3.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3326 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3604 3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6903 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0386 -0.3088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5115 -0.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8847 2.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0780 -1.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 9 26 1 0 0 0 0 25 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 166163 > NC1=NC(=C2N=CN([CH]3C[CH](CO)[CH](O)[CH]3O)C2=N1)S.OS(O)(=O)=O > f49b1a90e7eefa44 $$$$ 166164 ROtclserve11150011362D 0 0.00000 0.000001121135 26 27 0 0 0 0 0 0 0 0 1 V2000 3.4781 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 0.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 -3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 3.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -0.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -1.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 -1.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -2.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -3.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -3.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -3.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 -2.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 0.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 2.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 166164 > CCCCN1C=NC(=O)C2=C1N=CN2 > f978586f7e7f2534 $$$$ 166165 ROtclserve11150011362D 0 0.00000 0.000001121153 50 52 0 0 0 0 0 0 0 0 1 V2000 6.3580 3.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0448 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1807 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -0.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1730 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9050 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0525 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9166 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 2.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 2.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6550 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2591 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5705 -1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9664 -1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1869 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9026 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4547 0.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 2 0 0 0 0 14 27 1 0 0 0 0 27 28 2 0 0 0 0 11 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 4 31 2 0 0 0 0 30 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 166165 > 51043-68-6 > NC1=NC2=NN=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)N=C2C(=N1)O > ce6ebda2e4726a2b $$$$ 166166 ROtclserve11150011362D 0 0.00000 0.000001121178 62 64 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -1.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 0.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -0.0188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1807 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0448 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9050 -3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9012 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7653 -4.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1730 -3.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0525 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9166 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7845 0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6486 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -0.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 1.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1869 0.6012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5705 -0.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9664 -1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6550 -1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2591 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2910 -3.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6869 -4.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4532 -5.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3010 -4.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0773 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1849 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3878 0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3366 -0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1844 -0.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9607 0.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 2.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 2 0 0 0 0 13 30 1 0 0 0 0 30 31 2 0 0 0 0 10 31 1 0 0 0 0 6 32 2 0 0 0 0 3 32 1 0 0 0 0 4 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 2 35 1 0 0 0 0 34 36 1 0 0 0 0 1 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 166166 > 51934-26-0 > CCOC(=O)CC[CH](NC(=O)C1=CC=C(NCC2=NC3=C(S)N=C(N)N=C3N=N2)C=C1)C(=O)OCC > a2bae855a96fbd91 $$$$ 166167 ROtclserve11150011362D 0 0.00000 0.000001121192 19 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 166167 > 21615-66-7 > CCOC(=O)[CH](N)CCl > 955530f0f917035a $$$$ 166168 ROtclserve11150011362D 0 0.00000 0.000001121217 13 12 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > 166168 > 3157-46-8 > N[CH](CCl)C(O)=O > 23d0f5f726bb0ce8 $$$$ 166169 ROtclserve11150011362D 0 0.00000 0.000001121235 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 166169 > 51-80-9 > CN(C)CN(C)C > 87d6fc5c5712c766 $$$$ 166170 ROtclserve11150011362D 0 0.00000 0.000001121239 10 9 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > 166170 > 16696-83-6 > CSC(N)=S > de136a8d4fa90c58 $$$$ 166171 ROtclserve11150011362D 0 0.00000 0.000001121241 33 35 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 166171 > 61038-38-8 > CSC1=C2N=NN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC=N1 > f68a3b9120a98cbf $$$$ 166184 ROtclserve11150011362D 0 0.00000 0.000001121266 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3465 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 1.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 3.8210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -3.7780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6590 0.8413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 -0.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 0.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 2.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 2.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 2.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5132 2.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -1.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -4.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 0.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1802 1.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 13 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 166184 > 61852-36-6 > CCC1=CC2=C(SC3=C(C=CC=C3)N2CCCN(CCCl)CCCl)C=C1 > 9914d29db3a8e12b $$$$ 166185 ROtclserve11150011362D 0 0.00000 0.000001121291 46 48 0 0 0 0 0 0 0 0 1 V2000 6.3981 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -3.7780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 1.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 3.8210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9212 1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7929 0.8413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -4.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -1.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 0.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -0.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -0.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 2.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 2.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 2.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 2.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6680 0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4650 0.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3142 1.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5172 1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 166185 > 61852-35-5 > ClCCN(CCCl)CCCN1C2=C(SC3=CC=C(Cl)C=C13)C=CC=C2 > 367a61c18b0bff8c $$$$ 166186 ROtclserve11150011362D 0 0.00000 0.000001121295 54 57 0 0 0 0 0 0 0 0 1 V2000 5.5398 2.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 5.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 3.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 5.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 5.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -3.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -5.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -5.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -5.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -2.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 3.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 5.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 5.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 6.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 6.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 5.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 5.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -3.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 -4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 -6.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 -5.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 -5.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -5.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -5.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -6.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 -0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 11 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 5 26 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 27 30 2 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 166186 > CN(C)CCN1C(=O)C2=C3C(=CC=C4C(=O)N(CCN(C)C)C(=O)C(=C34)C=C2)C1=O > 790939430d1db04e $$$$ 166187 ROtclserve11150011362D 0 0.00000 0.000001121320 66 69 0 0 0 0 0 0 0 0 1 V2000 5.5398 2.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 5.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 3.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 5.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 6.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 5.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -3.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -5.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -5.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -6.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -5.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -2.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 3.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 6.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 7.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 6.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 4.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 5.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 6.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 7.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 6.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 5.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 4.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -3.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 -4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -5.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -4.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 -6.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 -7.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -6.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -6.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -7.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 -6.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -4.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -5.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 -0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 11 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 30 31 1 0 0 0 0 22 31 1 0 0 0 0 5 30 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 31 34 2 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 166187 > CCN(CC)CCN1C(=O)C2=C3C(=CC=C4C(=O)N(CCN(CC)CC)C(=O)C(=C34)C=C2)C1=O > 242c0fbec5b190f4 $$$$ 166188 ROtclserve11150011362D 0 0.00000 0.000001121339 82 87 0 0 0 0 0 0 0 0 2 V2000 5.5398 2.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 3.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 6.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 5.0726 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3544 6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 6.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2146 7.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 7.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 5.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 5.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -2.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -3.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 -6.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -5.0726 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3544 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 -6.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2146 -7.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -7.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -5.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 -5.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -2.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 3.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 6.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 5.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 5.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 6.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 7.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 8.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 7.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 4.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 5.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 5.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 5.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 5.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 4.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -3.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 -4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 -5.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -6.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 -5.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 -6.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 -7.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -8.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -7.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -5.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -5.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 -4.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -4.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -5.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -5.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 -0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 11 24 2 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 40 41 1 0 0 0 0 27 41 1 0 0 0 0 5 40 2 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 3 43 1 0 0 0 0 41 44 2 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 M CHG 2 16 1 32 1 M END > 166188 > C[N+](C)(CCN1C(=O)C2=C3C(=CC=C4C(=O)N(CC[N+](C)(C)CC5=CC=CC=C5)C(=O)C(=C34)C=C2)C1=O)CC6=CC=CC=C6 > 0ee682031f79f018 $$$$ 166189 ROtclserve11150011362D 0 0.00000 0.000001121341 58 60 0 0 0 0 0 0 0 0 2 V2000 5.6312 3.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2835 1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0515 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0434 2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1334 3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1334 4.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 4.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 1.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 -2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -0.5242 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9961 -4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3893 -0.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1420 0.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5896 1.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 2.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6704 4.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 5.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 4.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 1.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 0.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8213 -0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 0.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -1.9341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -2.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -2.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -1.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -0.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 -1.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 -4.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -5.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 -4.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -2.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -4.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -4.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 -2.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -1.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 -1.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -1.0842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 0.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 0.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 0.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 14 27 2 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M CHG 2 20 1 21 1 M END > 166189 > 41737-15-9 > C[N+](C)(C)CCC[N+](C)(C)CCN1C(=O)C2=C3C(=CC=C2)C=CC=C3C1=O > f643b0f51737797c $$$$ 166190 ROtclserve11150011362D 0 0.00000 0.000001121349 52 53 0 0 0 0 0 0 0 0 2 V2000 4.9641 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 2 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 27 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M CHG 4 7 1 13 -1 23 1 29 -1 M END > 166190 > 24332-42-1 > CCCCCCN(S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O > 0904d3d91b6ec961 $$$$ 166191 ROtclserve11150011362D 0 0.00000 0.000001121364 27 28 0 0 0 0 0 0 0 0 1 V2000 3.9732 -2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.2867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0640 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7543 0.6618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2543 1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 2.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 -1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 -0.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -0.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -2.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 -2.9308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1009 -2.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 0.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 1.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 1.5279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -2.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 166191 > 6040-45-5 > CC1(C)[CH]2CC[C]1(C)[CH]2C=O > 9d922b92d9a2b43e $$$$ 166192 ROtclserve11150011362D 0 0.00000 0.000001121373 49 52 0 0 0 0 0 0 0 0 1 V2000 8.4916 2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7788 1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 0.2295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0388 -0.0795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9851 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9851 -1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 -1.0795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5687 -0.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 -1.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5000 -0.5795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5000 -0.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7788 -2.3396 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 2.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9019 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3927 1.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8004 1.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5262 0.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0396 0.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5224 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7340 0.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0396 -1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5262 -1.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2185 -1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 20 27 1 0 0 0 0 11 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 166192 > 38361-03-4 > COC[CH]1[CH]2CC(=O)O[CH]2[CH](I)[CH]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 > 5385654e57228972 $$$$ 166193 ROtclserve11150011362D 0 0.00000 0.000001121384 67 66 0 0 0 0 0 0 0 0 2 V2000 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7976 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -3.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 M CHG 2 4 1 29 -1 M END > 166193 > CCCCCC(=O)C=CC[CH](CCCCCCC#N)[CH](CC(OC)OC)[N+]([O-])=O > a855952faff55f2a $$$$ 166194 ROtclserve11150011362D 0 0.00000 0.000001121391 51 50 0 0 0 0 0 0 0 0 1 V2000 10.2942 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.6340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6244 -0.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 -1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6742 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 4 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 166194 > CC(C)=CCCC(C)=CCC[C](C)(OC(=O)NC(=O)C(Cl)(Cl)Cl)C=C > 3432f2380c790afa $$$$ 166195 ROtclserve11150011362D 0 0.00000 0.000001121398 33 34 0 0 0 0 0 0 0 0 1 V2000 4.9641 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -1.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 -0.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 0.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 1.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 1.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 166195 > 5164-40-9 > CC1(C)C(CC[CH]2CCCC=C12)=NO > 96573048ea992da2 $$$$ 166196 ROtclserve11150011362D 0 0.00000 0.000001121405 37 37 0 0 0 0 0 0 0 0 2 V2000 4.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M CHG 2 11 1 17 -1 M END > 166196 > 52374-18-2 > CCCCCCNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O > a2d8c9964f07abac $$$$ 166197 ROtclserve11150011362D 0 0.00000 0.000001121412 42 43 0 0 0 0 0 0 0 0 1 V2000 5.0981 1.6340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2321 1.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 1.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 2.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 2.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 2.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 2.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 9 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 1 19 1 0 0 0 0 1 16 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 166197 > 50524-30-6 > CCOP(=O)(OCC)[CH]1[CH](C)N1C(=O)NC2=CC=CC=C2 > f6fe17f61d565e4e $$$$ 166198 ROtclserve11150011362D 0 0.00000 0.000001121431 42 43 0 0 0 0 0 0 0 0 1 V2000 5.0981 1.6340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2321 1.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 1.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 2.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 2.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 2.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 2.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 9 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 1 19 1 0 0 0 0 1 16 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 166198 > 50524-29-3 > CCOP(=O)(OCC)[CH]1[CH](C)N1C(=O)NC2=CC=CC=C2 > f6fe17f61d565e4e $$$$ 166199 ROtclserve11150011362D 0 0.00000 0.000001121450 43 47 0 0 0 0 0 0 0 0 1 V2000 4.5390 0.9971 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 2.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 1.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 2.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 3.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 0.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 1.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 166199 > 53743-43-4 > O=P(NC12CC3CC(CC(C3)C1)C2)(N4CC4)N5CC5 > 148210e55ad227c7 $$$$ 166200 ROtclserve11150011362D 0 0.00000 0.00000122413 53790-11-7 71 76 0 0 0 0 0 0 0 0 1 V2000 4.1340 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -3.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -3.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -3.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 3.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 3.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5390 3.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 -2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 -1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 -1.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -2.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 -1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 -2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 -3.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -3.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -3.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 1.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1505 2.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3128 2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -3.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 -3.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -4.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -4.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -3.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 -4.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 3.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 3.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6478 3.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 3.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 3.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 4.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 4.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0203 3.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7322 4.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 15 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 M END > 166200 > 53790-11-7 > ClCCN(CCCl)P(=O)(NC12CC3CC(CC(C3)C1)C2)NC45CC6CC(CC(C6)C4)C5 > 4125d55b5979c6f4 $$$$ 166201 ROtclserve11150011362D 0 0.00000 0.000001121454 41 43 0 0 0 0 0 0 0 0 1 V2000 4.0390 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.9301 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0390 0.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.6622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 2.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 1.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 2.3932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 3.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 3.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 2 8 1 0 0 0 0 2 5 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 166201 > 56252-43-8 > CCO[P](=O)(CCl)NC12CC3CC(CC(C3)C1)C2 > cd2119289eb7807a $$$$ 166202 ROtclserve11150011362D 0 0.00000 0.000001121460 34 36 0 0 0 0 0 0 0 0 1 V2000 4.0390 2.0461 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.1801 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 5.4050 2.6801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 1.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 2 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 166202 > 56252-45-0 > ClC[P](Cl)(=O)NC12CC3CC(CC(C3)C1)C2 > 2cf5db5a4f5eb46a $$$$ 166203 ROtclserve11150011362D 0 0.00000 0.000001121464 40 43 0 0 0 0 0 0 0 0 1 V2000 4.0390 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.0641 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0390 0.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.7961 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 2.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 0.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 1.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 2.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 2.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 2 8 1 0 0 0 0 2 5 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 166203 > 56252-40-5 > ClC[P](=O)(NC12CC3CC(CC(C3)C1)C2)N4CC4 > fc60352509099c1e $$$$ 166204 ROtclserve11150011362D 0 0.00000 0.000001121469 51 53 0 0 0 0 0 0 0 0 1 V2000 4.5390 0.6311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -0.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 3.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 2.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7341 0.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4471 0.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 1.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -0.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 -0.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -0.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 14 21 1 0 0 0 0 1 11 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 166204 > 53743-44-5 > CC(C)OP(=O)(NC12CC3CC(CC(C3)C1)C2)OC(C)C > 7b53a1a571f29821 $$$$ 166205 ROtclserve11150011362D 0 0.00000 0.000001121474 45 47 0 0 0 0 0 0 0 0 1 V2000 4.5390 0.6311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -0.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 1.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 3.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 0.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 0.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4471 0.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 1.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 166205 > 49802-18-8 > CCOP(=O)(NC12CC3CC(CC(C3)C1)C2)OCC > 88f3e91e51269b42 $$$$ 166206 ROtclserve11150011362D 0 0.00000 0.000001121479 57 59 0 0 0 0 0 0 0 0 1 V2000 4.5390 -0.2350 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 4.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -4.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 1.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 2.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 3.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 4.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 4.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 3.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 -0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 -0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 0.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 0.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6046 -0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 -0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1791 -0.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4061 0.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5591 0.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -4.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -4.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -2.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -4.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 21 23 1 0 0 0 0 16 23 1 0 0 0 0 1 13 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 166206 > 53790-09-3 > CCCCOP(=O)(NC12CC3CC(CC(C3)C1)C2)OCCCC > f7d8281981421dac $$$$ 166207 ROtclserve11150011362D 0 0.00000 0.000001121485 39 41 0 0 0 0 0 0 0 0 1 V2000 4.5390 1.0641 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 1.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 3.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 3.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 0.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 0.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 1.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 15 17 1 0 0 0 0 10 17 1 0 0 0 0 1 7 1 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 166207 > 50607-00-6 > COP(=O)(NC12CC3CC(CC(C3)C1)C2)OC > f2744135c608bfa5 $$$$ 166208 ROtclserve11150011372D 0 0.00000 0.000001121490 53 57 0 0 0 0 0 0 0 0 1 V2000 6.0000 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.1801 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -2.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -2.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 3.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 4.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -1.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -2.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -3.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 -3.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -1.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -1.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -2.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -3.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 -3.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 -1.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -2.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -4.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3737 -4.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 25 27 1 0 0 0 0 20 27 1 0 0 0 0 2 17 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 166208 > 49802-24-6 > O=P(NC12CC3CC(CC(C3)C1)C2)(OC4=CC=CC=C4)OC5=CC=CC=C5 > 9bc88961d0fec66a $$$$ 166209 ROtclserve11150011372D 0 0.00000 0.000001121496 31 33 0 0 0 0 0 0 0 0 1 V2000 5.4050 1.9971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.4971 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 2.3631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 1.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -1.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -2.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -2.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 2 5 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 166209 > 50606-99-0 > ClP(Cl)(=O)NC12CC3CC(CC(C3)C1)C2 > 1071e73d918dcd28 $$$$ 166210 ROtclserve11150011372D 0 0.00000 0.000001121498 44 46 0 0 0 0 0 0 0 0 1 V2000 4.5390 -0.0699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -0.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 1.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 2.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 3.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 3.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 2.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 1.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 3.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 3.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -3.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -4.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -4.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -4.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 1 9 2 0 0 0 0 1 3 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 166210 > CC(C)(N)COP(=O)=NC12CC3CC(CC(C3)C1)C2 > 019916f9e4fb66ee $$$$ 166211 ROtclserve11150011372D 0 0.00000 0.000001121503 29 29 0 0 0 0 0 0 0 0 1 V2000 2.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 1.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 13 1 0 0 0 0 2 10 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 166211 > 54529-67-8 > CN(N)P(=O)(N(C)N)C1=CC=CC=C1 > 04323da43d637068 $$$$ 166212 ROtclserve11150011372D 0 0.00000 0.000001121526 29 29 0 0 0 0 0 0 0 0 1 V2000 2.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 1.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 13 1 0 0 0 0 2 10 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 166212 > 54529-68-9 > CN(N)P(=S)(N(C)N)C1=CC=CC=C1 > 2750448698eac56c $$$$ 166213 ROtclserve11150011372D 0 0.00000 0.000001121550 62 64 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1451 4.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 3.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 1.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1451 1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 3.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 26 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 166213 > 56966-84-8 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC3=C(C=CC=C3)C=C2 > a7d5515cb95cccb7 $$$$ 166214 ROtclserve11150011372D 0 0.00000 0.000001121562 59 61 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1657 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1451 4.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 3.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 1.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1451 1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 3.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 166214 > 56966-85-9 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC3=C(C=CC=C3)C=C2)Cl > 579a002a8359bbff $$$$ 166215 ROtclserve11150011372D 0 0.00000 0.000001121581 59 61 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1451 4.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 3.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 1.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1451 1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 3.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 8 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 2 5 1 0 0 0 0 27 31 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 166215 > 56966-83-7 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC3=C(C=CC=C3)C=C2 > b1a24f2c6a0d110d $$$$ 166216 ROtclserve11150011372D 0 0.00000 0.000001121606 57 58 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 25 32 1 0 0 0 0 31 33 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 26 55 1 0 0 0 0 30 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 166216 > 56966-87-1 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC(=C(O)C(=C2)Cl)Cl > 83bf81a8d6308fb7 $$$$ 166217 ROtclserve11150011372D 0 0.00000 0.000001121631 54 55 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 25 32 1 0 0 0 0 31 33 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 30 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 166217 > 56966-88-2 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC(=C(O)C(=C2)Cl)Cl)Cl > 28fd7284b291aefb $$$$ 166218 ROtclserve11150011372D 0 0.00000 0.000001121648 54 55 0 0 0 0 0 0 0 0 1 V2000 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 16 32 1 0 0 0 0 2 5 1 0 0 0 0 11 13 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 166218 > 56966-86-0 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC(=C(O)C(=C2)Cl)Cl > 60f67ebc37e83b16 $$$$ 166219 ROtclserve11150011372D 0 0.00000 0.000001121673 54 55 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 28 33 1 0 0 0 0 30 32 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 166219 > 56966-91-7 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC(=C(O)C(=C2)Br)Br)Cl > 7e1ee61e431b919f $$$$ 166220 ROtclserve11150011372D 0 0.00000 0.000001121678 57 58 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 28 33 1 0 0 0 0 30 32 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 26 55 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 166220 > 56966-90-6 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC(=C(O)C(=C2)Br)Br > 32416b4161857f2f $$$$ 166221 ROtclserve11150011372D 0 0.00000 0.000001121700 54 55 0 0 0 0 0 0 0 0 1 V2000 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 16 32 1 0 0 0 0 2 5 1 0 0 0 0 11 13 1 0 0 0 0 24 30 1 0 0 0 0 27 29 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 166221 > 56966-89-3 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC(=C(O)C(=C2)Br)Br > 978a36c55591ba0f $$$$ 166222 ROtclserve11150011372D 0 0.00000 0.000001121722 56 57 0 0 0 0 0 0 0 0 1 V2000 5.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 166222 > 56966-93-9 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC(=CC=C2)Cl > 7ecc36b3f2e4d2ff $$$$ 166223 ROtclserve11150011372D 0 0.00000 0.000001121747 53 54 0 0 0 0 0 0 0 0 1 V2000 5.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 166223 > 56966-94-0 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC(=CC=C2)Cl)Cl > ea499c9637c122b5 $$$$ 166224 ROtclserve11150011372D 0 0.00000 0.000001121757 53 54 0 0 0 0 0 0 0 0 1 V2000 6.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 2 0 0 0 0 16 30 1 0 0 0 0 2 5 1 0 0 0 0 11 13 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 166224 > 56966-92-8 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC(=CC=C2)Cl > db32aab651142b2a $$$$ 166225 ROtclserve11150011372D 0 0.00000 0.000001121782 56 57 0 0 0 0 0 0 0 0 1 V2000 5.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 27 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 166225 > 56966-96-2 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC(=CC=C2)Br > d9a153b965e0d779 $$$$ 166226 ROtclserve11150011372D 0 0.00000 0.000001121807 53 54 0 0 0 0 0 0 0 0 1 V2000 5.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 27 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 166226 > 56966-97-3 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC(=CC=C2)Br)Cl > 3742081a857c90ad $$$$ 166227 ROtclserve11150011372D 0 0.00000 0.000001121827 53 54 0 0 0 0 0 0 0 0 1 V2000 6.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 19 29 1 0 0 0 0 29 30 2 0 0 0 0 16 30 1 0 0 0 0 2 5 1 0 0 0 0 11 13 1 0 0 0 0 24 28 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 166227 > 56966-95-1 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC(=CC=C2)Br > aebfbaa3467f89ba $$$$ 166228 ROtclserve11150011372D 0 0.00000 0.000001121852 59 60 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 25 33 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 166228 > 56967-03-4 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC=C(C=C2)C(O)=O > 8bb905bda5c2adf6 $$$$ 166229 ROtclserve11150011372D 0 0.00000 0.000001121867 56 57 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 25 33 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 166229 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC=C(C=C2)C(O)=O)Cl > 8dfca13532567b59 $$$$ 166230 ROtclserve11150011372D 0 0.00000 0.000001121872 56 57 0 0 0 0 0 0 0 0 1 V2000 6.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 22 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 16 32 1 0 0 0 0 2 5 1 0 0 0 0 11 13 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 166230 > 56967-02-3 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(O)=O > fcaf6307fc46bc13 $$$$ 166231 ROtclserve11150011372D 0 0.00000 0.000001121889 59 60 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 25 33 2 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 166231 > 56967-01-2 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC=CC(=C2)C(O)=O > a092947c6a0856c9 $$$$ 166232 ROtclserve11150011372D 0 0.00000 0.000001121907 56 57 0 0 0 0 0 0 0 0 1 V2000 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 16 32 1 0 0 0 0 2 5 1 0 0 0 0 11 13 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 166232 > 56967-00-1 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC(=CC=C2)C(O)=O > 9c6923e65aa9f838 $$$$ 166233 ROtclserve11150011372D 0 0.00000 0.000001121932 59 60 0 0 0 0 0 0 0 0 1 V2000 5.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 166233 > 56967-07-8 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=C(C=CC=C2)C(O)=O > b4f209bbde607386 $$$$ 166234 ROtclserve11150011372D 0 0.00000 0.000001121933 68 70 0 0 0 0 0 0 0 0 1 V2000 6.6859 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 5.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 5.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 6.6149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 7.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 7.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 7.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 5.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 5.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 17 37 1 0 0 0 0 25 27 1 0 0 0 0 30 34 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 166234 > 58423-68-0 > CC1=NC(=C(C)S1)C2=CC=C(C=C2)N=CC3=C(C)C=C(C=C3)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > 9a3e93bd960695ba $$$$ 166235 ROtclserve11150011372D 0 0.00000 0.000001121958 65 67 0 0 0 0 0 0 0 0 1 V2000 6.6859 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 5.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 5.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 6.6149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 7.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 7.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 7.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 5.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 5.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 15 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 16 33 1 0 0 0 0 33 34 2 0 0 0 0 19 34 1 0 0 0 0 18 35 1 0 0 0 0 11 36 1 0 0 0 0 36 37 2 0 0 0 0 8 37 1 0 0 0 0 20 23 1 0 0 0 0 26 30 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 17 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > 166235 > 58423-69-1 > CC1=NC(=C(C)S1)C2=CC=C(C=C2)N=CC3=C(Cl)C=C(C=C3)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > 63f42bf9f8c519f9 $$$$ 166236 ROtclserve11150011372D 0 0.00000 0.000001121983 65 67 0 0 0 0 0 0 0 0 1 V2000 4.9538 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -5.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -5.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -6.6149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -7.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 -7.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 -7.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -5.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -5.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 15 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 16 33 1 0 0 0 0 33 34 2 0 0 0 0 19 34 1 0 0 0 0 11 35 1 0 0 0 0 35 36 2 0 0 0 0 8 36 1 0 0 0 0 20 23 1 0 0 0 0 26 30 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 166236 > 58457-04-8 > CC1=NC(=C(C)S1)C2=CC=C(C=C2)N=CC3=CC=C(C=C3)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > cdbec546d4024f88 $$$$ 166237 ROtclserve11150011372D 0 0.00000 0.000001122008 65 67 0 0 0 0 0 0 0 0 1 V2000 5.5981 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 5.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 6.6149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 5.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 7.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 7.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 7.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 26 33 1 0 0 0 0 32 34 1 0 0 0 0 28 35 1 0 0 0 0 35 36 2 0 0 0 0 25 36 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 4 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 26 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 166237 > 58423-50-0 > CC1=NC(=CS1)C2=CC=C(C=C2)N=CC3=C(C)C=C(C=C3)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > a5ccdee951fd1949 $$$$ 166238 ROtclserve11150011372D 0 0.00000 0.000001122031 62 64 0 0 0 0 0 0 0 0 1 V2000 2.7782 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -5.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -6.6149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 -7.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -7.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -7.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -5.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 13 30 1 0 0 0 0 30 31 2 0 0 0 0 16 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 2 0 0 0 0 5 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 4 35 2 0 0 0 0 17 20 1 0 0 0 0 23 27 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 6 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 166238 > 58423-49-7 > CC1=NC(=CS1)C2=CC=C(C=C2)N=CC3=CC=C(C=C3)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > 698f71127969d199 $$$$ 166239 ROtclserve11150011372D 0 0.00000 0.000001122045 75 78 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 6.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 7.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 8.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 7.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.2446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -2.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 6.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 5.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 6.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 8.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 9.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 9.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 7.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 4.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 10 21 2 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 6 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 28 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 31 33 1 0 0 0 0 36 40 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 166239 > 58423-52-2 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC=C(C=C2)C3=CSC(=N3)CC4=CC=CC=C4 > ce776322a51bef86 $$$$ 166240 ROtclserve11150011372D 0 0.00000 0.000001122070 72 75 0 0 0 0 0 0 0 0 1 V2000 3.0000 -1.7942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 6.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 7.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 8.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 7.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.2446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 6.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 5.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 6.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 8.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 9.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 9.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 7.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 4.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 26 39 1 0 0 0 0 39 40 1 0 0 0 0 28 40 2 0 0 0 0 29 41 1 0 0 0 0 41 42 2 0 0 0 0 25 42 1 0 0 0 0 11 13 1 0 0 0 0 16 20 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 23 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > 166240 > 58423-65-7 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC=C(C=C2)C3=CSC(=N3)CC4=CC=CC=C4)Cl > ff87a75e2af7aeb4 $$$$ 166241 ROtclserve11150011372D 0 0.00000 0.000001122095 72 75 0 0 0 0 0 0 0 0 1 V2000 6.4641 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -4.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -6.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -6.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 -7.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -8.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 -7.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -5.2446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -5.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -6.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 -7.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -9.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -9.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 -8.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 -6.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -4.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 20 32 2 0 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 17 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 8 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 2 5 1 0 0 0 0 35 39 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 166241 > 58423-51-1 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CSC(=N3)CC4=CC=CC=C4 > 8bf3e8aae3eca1e8 $$$$ 166242 ROtclserve11150011372D 0 0.00000 0.000001122120 72 75 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.4014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 8.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 6.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 6.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 7.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 4.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 6.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 8.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 7.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 6 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 28 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 31 33 1 0 0 0 0 36 40 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 14 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 166242 > 58423-01-1 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC=C(C=C2)C3=CSC(=N3)C4=CC=C(Cl)C=C4 > c39da8cd90831cac $$$$ 166243 ROtclserve11150011372D 0 0.00000 0.000001122126 69 72 0 0 0 0 0 0 0 0 1 V2000 3.0000 -1.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.4014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.4503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 8.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 6.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 6.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 7.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 4.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 6.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 8.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 7.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 38 40 1 0 0 0 0 28 41 1 0 0 0 0 41 42 2 0 0 0 0 25 42 1 0 0 0 0 11 13 1 0 0 0 0 16 20 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 23 60 1 0 0 0 0 26 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > 166243 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC=C(C=C2)C3=CN=C(S3)C4=CC=C(Cl)C=C4)Cl > 8eba5b034592bd92 $$$$ 166244 ROtclserve11150011372D 0 0.00000 0.000001122133 69 72 0 0 0 0 0 0 0 0 1 V2000 7.4492 8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -7.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -6.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -6.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -5.4014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -4.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 -8.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -7.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -6.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 -4.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 18 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 28 30 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 20 32 2 0 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 17 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 8 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 2 5 1 0 0 0 0 35 39 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 166244 > 58423-00-0 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CSC(=N3)C4=CC=C(Cl)C=C4 > 690e9e5c0b11cba0 $$$$ 166245 ROtclserve11150011372D 0 0.00000 0.000001122147 72 75 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.4014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 7.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 6.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 6.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 8.6375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 4.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 7.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 8.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 6.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 14 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 6 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 28 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 31 33 1 0 0 0 0 36 40 1 0 0 0 0 18 21 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 14 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 166245 > 58423-07-7 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC=C(C=C2)C3=CSC(=N3)C4=CC=C(Br)C=C4 > 8708fb10d8aad0e6 $$$$ 166246 ROtclserve11150011372D 0 0.00000 0.000001122154 69 72 0 0 0 0 0 0 0 0 1 V2000 3.0000 -1.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 7.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 6.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 6.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 8.6375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.4014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 7.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 8.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 6.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 4.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 26 39 1 0 0 0 0 39 40 1 0 0 0 0 28 40 2 0 0 0 0 29 41 1 0 0 0 0 41 42 2 0 0 0 0 25 42 1 0 0 0 0 11 13 1 0 0 0 0 16 20 1 0 0 0 0 35 38 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 23 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > 166246 > 58423-59-9 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC(=C(C=C1)C=NC2=CC=C(C=C2)C3=CSC(=N3)C4=CC=C(Br)C=C4)Cl > e0ce8a2bb8b0e73a $$$$ 166247 ROtclserve11150011372D 0 0.00000 0.000001122159 69 72 0 0 0 0 0 0 0 0 1 V2000 7.4492 8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -6.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -6.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -7.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -7.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.6375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -5.4014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -4.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 7.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -5.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -6.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 -8.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -7.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 -4.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 6.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 6.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 5.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 9.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 20 32 2 0 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 17 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 8 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 2 5 1 0 0 0 0 35 39 1 0 0 0 0 27 30 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 166247 > 58423-06-6 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CSC(=N3)C4=CC=C(Br)C=C4 > bb75ff7c4e6a4017 $$$$ 166248 ROtclserve11150011372D 0 0.00000 0.000001122173 82 85 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -7.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.9555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -7.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.9555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 3.1323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.0833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 9.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 8.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 7.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 5.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 4.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 4.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 9.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -2.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -3.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -4.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -6.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -5.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -7.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -8.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -10.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -8.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -7.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -5.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -6.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 9.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 8.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 7.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 8.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 5.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 4.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 9.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 10.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 10.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 7.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 5.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 31 35 2 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 33 42 1 0 0 0 0 36 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 2 0 0 0 0 42 45 1 0 0 0 0 11 13 1 0 0 0 0 16 20 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 7 51 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 23 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 166248 > 58423-22-6 > CCCOC1=CC=C(C=C1)C2=NC(=CS2)C3=CC=C(C=C3)N=CC4=C(C)C=C(C=C4)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > a20226c36cbda83c $$$$ 166249 ROtclserve11150011372D 0 0.00000 0.000001122188 79 82 0 0 0 0 0 0 0 0 1 V2000 3.0000 -2.9555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -7.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.9555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -7.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.9555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 3.1323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.0833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 9.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 8.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 7.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 5.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 4.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 4.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 9.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -4.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -6.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -5.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -7.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -8.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -10.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -8.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -7.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -5.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -6.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -9.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 9.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 8.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 7.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 8.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 5.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 4.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 9.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 10.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 10.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 7.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 5.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 31 35 2 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 33 42 1 0 0 0 0 36 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 2 0 0 0 0 42 45 1 0 0 0 0 11 13 1 0 0 0 0 16 20 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 23 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 M END > 166249 > 58423-61-3 > CCCOC1=CC=C(C=C1)C2=NC(=CS2)C3=CC=C(C=C3)N=CC4=C(Cl)C=C(C=C4)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > 16a29f27751fd340 $$$$ 166250 ROtclserve11150011372D 0 0.00000 0.000001122198 72 75 0 0 0 0 0 0 0 0 1 V2000 7.3301 3.2148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.7536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 6.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 7.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 8.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 8.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 7.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -4.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -5.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -5.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -4.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 4.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 5.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 7.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 8.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 8.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 7.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 11 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 32 36 2 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 37 42 1 0 0 0 0 19 21 1 0 0 0 0 24 28 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 12 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > 166250 > 58423-67-9 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC(=C(C=C2)C3=CSC(=N3)C4=CC=CC=C4)Cl > a4a8076ab0144e6a $$$$ 166251 ROtclserve11150011372D 0 0.00000 0.000001122223 78 81 0 0 0 0 0 0 0 0 1 V2000 6.6859 6.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 4.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 6.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8669 7.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4602 8.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 7.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 5.2446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1165 5.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 6.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 4.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 3.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 3.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 7.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8246 9.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 9.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 8.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 6.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -4.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -8.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -2.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 28 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 23 43 1 0 0 0 0 31 33 1 0 0 0 0 36 40 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 M END > 166251 > 58424-09-2 > CC1=C(N=C(CC2=CC=CC=C2)S1)C3=CC=C(C=C3)N=CC4=C(C)C=C(C=C4)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > ee669d9f661c08d1 $$$$ 166252 ROtclserve11150011372D 0 0.00000 0.000001122240 76 79 0 0 0 0 0 0 0 0 1 V2000 4.7321 -1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 5.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 3.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 6.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 9.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 9.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 8.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 7.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 4.8923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 3.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -7.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.1465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.1465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -2.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 6.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 5.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 8.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 9.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 9.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 8.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 6.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 3.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -5.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -5.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -9.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -6.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -5.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -5.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 3 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 29 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 32 34 1 0 0 0 0 37 41 1 0 0 0 0 1 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > 166252 > 58424-16-1 > CC1=C(C=CC(=C1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)C=NC2=CC=C(C=C2)C3=CSC(=N3)COC4=CC=CC=C4 > eddfb9eb99b93ad2 $$$$ 166253 ROtclserve11150011372D 0 0.00000 0.000001122248 73 76 0 0 0 0 0 0 0 0 1 V2000 7.4492 9.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 8.1465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 7.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 6.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 5.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 5.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 0.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -4.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -5.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -6.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -7.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -9.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -9.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -4.8923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -3.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 7.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 6.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 5.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 9.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 8.1465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 8.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 9.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 6.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 5.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 5.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 3.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 3.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 0.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -0.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -5.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 -6.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -6.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -8.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -9.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -9.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -8.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 -3.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -0.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 6.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 5.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 5.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 9.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 9.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 18 32 1 0 0 0 0 32 33 1 0 0 0 0 20 33 2 0 0 0 0 21 34 1 0 0 0 0 34 35 2 0 0 0 0 17 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 2 5 1 0 0 0 0 36 40 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > 166253 > 58424-15-0 > CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CSC(=N3)COC4=CC=CC=C4 > 80d67750dbd0ef5b $$$$ 166254 ROtclserve11150011372D 0 0.00000 0.000001122273 69 71 0 0 0 0 0 0 0 0 1 V2000 2.1340 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 -5.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -6.6149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -5.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 4.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 5.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 8.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 7.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 -7.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 -7.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -7.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -5.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -5.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -3.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 2 0 0 0 0 35 36 1 0 0 0 0 30 37 1 0 0 0 0 37 38 2 0 0 0 0 26 38 1 0 0 0 0 6 10 1 0 0 0 0 13 17 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 166254 > 58424-44-5 > COC1=C(C=CC(=C1)C=NC2=CC=C(C=C2)C3=C(C)SC(=N3)C)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O > 4f6b383f4bca1349 $$$$ 166255 ROtclserve11150011372D 0 0.00000 0.000001122279 42 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 166255 > CN1CCC=C(C1)C(=O)N(C2=CC=CC=C2)C3=CC=CC=C3 > 3c4033c05811cd97 $$$$ 166256 ROtclserve11150011372D 0 0.00000 0.000001122280 43 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 2 0 0 0 0 2 19 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 166256 > CN1CCC=C(C1)CN(C2=CC=CC=C2)C3=CC=CC=C3 > 525a387da61b7f5e $$$$ 166257 ROtclserve11150011372D 0 0.00000 0.000001122287 41 44 0 0 0 0 0 0 0 0 1 V2000 3.7427 0.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 2.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 1.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 3.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 1.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4253 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 0.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 166257 > CN1CCC=C(C1)C(=O)N2C3=C(SC4=C2C=CC=C4)C=CC=C3 > d2860655779a0b70 $$$$ 166258 ROtclserve11150011372D 0 0.00000 0.00000122471 999-99-9 56 58 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6766 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5368 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5252 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4085 0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5254 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3854 2.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2687 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5254 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4692 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3739 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2572 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4692 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4578 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0673 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3065 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9159 1.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4157 -0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5182 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4875 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8780 0.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5182 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0049 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9938 3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3667 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7539 3.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8689 1.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4625 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -2.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0049 -2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 23 29 2 0 0 0 0 25 30 2 0 0 0 0 18 22 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 166258 > 999-99-9 > CN1CCC=C(C1)CN2C3=C(SC4=C2C=CC=C4)C=CC=C3.OC(=O)CCC(O)=O > 8b05668cffca2129 $$$$ 166259 ROtclserve11150011372D 0 0.00000 0.00000122472 999-99-9 55 57 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5426 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6709 1.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 -0.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4028 1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2746 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3913 2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 -2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3914 -0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1348 1.0762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2514 2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 -2.5230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3914 -2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3352 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0065 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1232 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.4884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3352 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8816 0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6786 0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8508 2.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3843 0.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6445 3.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8474 3.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3843 -3.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8709 -0.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7027 0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5470 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3103 1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7350 1.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3285 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 -2.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8709 -2.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 19 23 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 27 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 166259 > 999-99-9 > CN1CCC=C(C1)C(=O)N2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3.OC(=O)CCC(O)=O > 12175703b4660d5b $$$$ 166260 ROtclserve11150011372D 0 0.00000 0.000001122341 42 45 0 0 0 0 0 0 0 0 1 V2000 7.1777 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 2.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9883 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 3.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 1.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2914 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 0.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 -0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 11 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 4 23 2 0 0 0 0 2 21 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 166260 > CN1CCC=C(C1)CN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3 > 7f60f1ddbaead3ad $$$$ 166261 ROtclserve11150011372D 0 0.00000 0.000001122360 46 49 0 0 0 0 0 0 0 0 1 V2000 5.4088 -1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6189 0.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 1.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 0.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -3.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -3.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 3.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 0.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -0.5469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3869 -0.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 0.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7588 0.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 1.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 2.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 2.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 166261 > 74024-51-4 > CN1CCC=C(C1)C(=O)N2C3=C(CCC4=C2C=CC=C4)C=CC=C3 > 35fc25d9d48e2dad $$$$ 166262 ROtclserve11150011372D 0 0.00000 0.000001122366 110109 0 0 0 0 0 0 0 0 1 V2000 21.9186 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 0 0 0 0 24 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 26 87 1 0 0 0 0 26 88 1 0 0 0 0 27 89 1 0 0 0 0 27 90 1 0 0 0 0 28 91 1 0 0 0 0 28 92 1 0 0 0 0 28 93 1 0 0 0 0 29 94 1 0 0 0 0 29 95 1 0 0 0 0 30 96 1 0 0 0 0 30 97 1 0 0 0 0 31 98 1 0 0 0 0 31 99 1 0 0 0 0 32100 1 0 0 0 0 32101 1 0 0 0 0 33102 1 0 0 0 0 33103 1 0 0 0 0 34104 1 0 0 0 0 34105 1 0 0 0 0 35106 1 0 0 0 0 35107 1 0 0 0 0 36108 1 0 0 0 0 36109 1 0 0 0 0 36110 1 0 0 0 0 M END > 166262 > 55517-89-0 > CCCCCCCCCCCCC(CCCCCCCCCCC)CCCCCCCCCCCC > 2452a70e235d25a6 $$$$ 166263 ROtclserve11150011372D 0 0.00000 0.000001122367 116115 0 0 0 0 0 0 0 0 1 V2000 23.6506 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3406 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9606 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 64 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 17 71 1 0 0 0 0 17 72 1 0 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 23 83 1 0 0 0 0 23 84 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 25 87 1 0 0 0 0 25 88 1 0 0 0 0 26 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 28 95 1 0 0 0 0 29 96 1 0 0 0 0 29 97 1 0 0 0 0 30 98 1 0 0 0 0 30 99 1 0 0 0 0 31100 1 0 0 0 0 31101 1 0 0 0 0 32102 1 0 0 0 0 32103 1 0 0 0 0 33104 1 0 0 0 0 33105 1 0 0 0 0 34106 1 0 0 0 0 34107 1 0 0 0 0 35108 1 0 0 0 0 35109 1 0 0 0 0 36110 1 0 0 0 0 36111 1 0 0 0 0 37112 1 0 0 0 0 37113 1 0 0 0 0 38114 1 0 0 0 0 38115 1 0 0 0 0 38116 1 0 0 0 0 M END > 166263 > 55517-73-2 > CCCCCCCCCCCCCC(CCCCCCCCCCCC)CCCCCCCCCCCC > 3c885d55d681cd91 $$$$ 166264 ROtclserve11150011372D 0 0.00000 0.000001122368 105105 0 0 0 0 0 0 0 0 1 V2000 14.1244 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7444 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4764 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2364 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 7.8501 -7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -7.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -7.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -7.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 32 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 16 71 1 0 0 0 0 16 72 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 21 81 1 0 0 0 0 22 82 1 0 0 0 0 22 83 1 0 0 0 0 23 84 1 0 0 0 0 23 85 1 0 0 0 0 24 86 1 0 0 0 0 24 87 1 0 0 0 0 25 88 1 0 0 0 0 25 89 1 0 0 0 0 26 90 1 0 0 0 0 26 91 1 0 0 0 0 27 92 1 0 0 0 0 27 93 1 0 0 0 0 28 94 1 0 0 0 0 28 95 1 0 0 0 0 29 96 1 0 0 0 0 29 97 1 0 0 0 0 30 98 1 0 0 0 0 30 99 1 0 0 0 0 31100 1 0 0 0 0 31101 1 0 0 0 0 32102 1 0 0 0 0 32103 1 0 0 0 0 33104 1 0 0 0 0 34105 1 0 0 0 0 34106 1 0 0 0 0 35107 1 0 0 0 0 35108 1 0 0 0 0 36109 1 0 0 0 0 36110 1 0 0 0 0 37111 1 0 0 0 0 37112 1 0 0 0 0 38113 1 0 0 0 0 38114 1 0 0 0 0 39115 1 0 0 0 0 39116 1 0 0 0 0 39117 1 0 0 0 0 M END > 166265 > 55517-75-4 > CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C1CCCCC1 > 8690df62a16287c5 $$$$ 166266 ROtclserve11150011372D 0 0.00000 0.000001122381 76 77 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 6 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 M END > 166266 > 55334-09-3 > CCCCCCCCCCC[CH](C1CCC(C)CC1)C2CCC(C)CC2 > 75ffb6ad02fb1858 $$$$ 166267 ROtclserve11150011372D 0 0.00000 0.000001122396 74 76 0 0 0 0 0 0 0 0 1 V2000 9.8622 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -5.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -4.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 3.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 4.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 4.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6500 5.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 4.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 -6.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 -6.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1722 -5.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 -5.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 -6.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 -4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -4.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 -4.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 -2.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 -3.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 0.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 0.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -0.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 2.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 2.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2607 3.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 5.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 6.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 5.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 6.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 6.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0601 5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 6.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 4.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 4.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 3.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 2.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 3.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 5.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 5.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 4.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 4.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 3.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 2.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 2.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 2.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 M END > 166267 > 55334-01-5 > CCCCCCCCCCCC[CH]1C[CH]2CCCC[CH]2[CH]3CCCC[CH]13 > c8a63b779170b81c $$$$ 166268 ROtclserve11150011372D 0 0.00000 0.000001122398 78 81 0 0 0 0 0 0 0 0 1 V2000 11.3241 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9221 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7882 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6542 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5202 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4664 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3959 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5298 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5836 1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7882 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6542 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5202 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4664 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9255 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7226 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5886 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7916 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6576 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4546 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3207 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5236 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7882 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0527 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2557 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5858 0.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0038 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2154 0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5109 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5109 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8566 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0595 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1935 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9905 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3275 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4614 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -0.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 1.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -0.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1776 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5761 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2557 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0527 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5858 -1.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2154 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0038 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 9 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 M END > 166268 > 55334-71-9 > C(CCCCC[CH]1CC[CH]2CCC[CH]2C1)CCCC[CH]3CC[CH]4CCC[CH]4C3 > 605e531f58b639ed $$$$ 166269 ROtclserve11150011372D 0 0.00000 0.000001122401 72 72 0 0 0 0 0 0 0 0 1 V2000 10.6603 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 M END > 166269 > 2655-95-0 > CCCCCCCCCCC1=CC=C(CCCCCCCCCC)C=C1 > 73b22ab0ca3eb728 $$$$ 166270 ROtclserve11150011372D 0 0.00000 0.000001122426 78 78 0 0 0 0 0 0 0 0 1 V2000 10.6603 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 M END > 166270 > 55334-20-8 > CCCCCCCCCCC1CCC(CCCCCCCCCC)CC1 > b316b0e011877b59 $$$$ 166271 ROtclserve11150011372D 0 0.00000 0.000001122442 72 72 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -8.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -7.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 6 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 M END > 166271 > 55191-39-4 > CCCCCCCCCCCCCCCCCCC1=C(C)C=CC(=C1)C > 698a1acc1c84d192 $$$$ 166272 ROtclserve11150011372D 0 0.00000 0.000001122446 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 166272 > 75908-66-6 > CSCC[CH](C#N)C1=CC=CC=C1 > 465f7a76772384d6 $$$$ 166273 ROtclserve11150011372D 0 0.00000 0.000001122471 66 66 0 0 0 0 0 0 0 0 1 V2000 18.4545 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7645 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1445 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1855 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 2 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 M END > 166273 > CCCCCCCCCCCCCCCCOC1=C(C=CC=C1)C(C)=O > be82e0d99c5f063e $$$$ 166274 ROtclserve11150011372D 0 0.00000 0.000001122476 49 50 0 0 0 0 0 0 0 0 1 V2000 6.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -2.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -3.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -0.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 166274 > 57197-27-0 > CCOC(=O)C(CC1=CC(=C(Cl)C=C1)Cl)(CC2=CC(=C(Cl)C=C2)Cl)C(=O)OCC > bc5b7b0484100226 $$$$ 166275 ROtclserve11150011372D 0 0.00000 0.000001122485 46 49 0 0 0 0 0 0 0 0 1 V2000 8.9961 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 1.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7446 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6161 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3761 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0644 1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1246 -1.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7374 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3645 -1.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 1.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 1.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 166275 > CC1=CC(=NC2=C1C=C(C=C2C)C3=CC4=C(N=C(O)C=C4C)C(=C3)C)O > 570445188a63d6ae $$$$ 166276 ROtclserve11150011372D 0 0.00000 0.000001122487 36 36 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 166276 > 42487-09-2 > CC(=O)CC(=O)NC1=CC(=C(NC(=O)CC(C)=O)C=C1Cl)Cl > 73500346a171149d $$$$ 166277 ROtclserve11150011372D 0 0.00000 0.000001122495 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166277 > 92231-41-9 > CC1=C(C=C(Cl)C=C1)N=CC2=C(O)C=CC=C2 > f77b394b1f2e8bd7 $$$$ 166278 ROtclserve11150011372D 0 0.00000 0.000001122498 21 21 0 0 0 0 0 0 0 0 2 V2000 4.5981 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166278 > 1798-11-4 > OC(=O)COC1=CC=C(C=C1)[N+]([O-])=O > 1b9a5c9443dc545e $$$$ 166279 ROtclserve11150011372D 0 0.00000 0.000001122512 24 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.1340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 166279 > 50597-26-7 > COC1=CC(=CC=C1O)[CH](O)C(Cl)(Cl)Cl > d3eff58616980c6d $$$$ 166280 ROtclserve11150011372D 0 0.00000 0.000001122516 32 33 0 0 0 0 0 0 0 0 1 V2000 5.8424 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.3559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -1.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -0.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 2.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 3.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 0.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 166280 > CN1N(C(=O)C(=C1C)NCO)C2=CC=CC=C2 > bbc4043373ab1626 $$$$ 166281 ROtclserve11150011372D 0 0.00000 0.000001122522 31 31 0 0 0 0 0 0 0 0 1 V2000 2.4067 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.1964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.7352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8566 2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -3.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -1.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -1.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 1.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 0.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 3.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 2.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 2.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 3.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 2.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 1.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 0.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 166281 > COCCN1CC[C](C)(CO)C1 > 7ab9a3f3c2025304 $$$$ 166282 ROtclserve11150011372D 0 0.00000 0.000001122547 39 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 1.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 166282 > 67105-41-3 > CCCCC(CCCC)(C#N)C(=O)OCC > bcbe844a21b9bb77 $$$$ 166283 ROtclserve11150011372D 0 0.00000 0.000001122557 44 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 166283 > 38771-25-4 > CC[CH](C)[CH](C(=O)OCCN(C)C)C1=CC=CC=C1 > 8a5c1dded43059ea $$$$ 166284 ROtclserve11150011372D 0 0.00000 0.000001122575 18 18 0 0 0 0 0 0 0 0 2 V2000 5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M CHG 2 4 1 9 -1 M END > 166284 > OS(=O)(=O)C1=CC=CC(=C1)[N+]([O-])=O > 1dc3fa47a8631877 $$$$ 166285 ROtclserve11150011372D 0 0.00000 0.000001122580 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 166285 > 94-07-5 > CNC[CH](O)C1=CC=C(O)C=C1 > 8b80f069ba4f0794 $$$$ 166286 ROtclserve11150011372D 0 0.00000 0.000001122601 17 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 3 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 166286 > 86240-43-9 > CCOCC(C#N)C#N > f2c7f4a0d89a2e42 $$$$ 166287 ROtclserve11150011372D 0 0.00000 0.000001122612 23 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 166287 > 55358-01-5 > CO[CH](C)C(OC)OC > 697ec34cd579ae75 $$$$ 166288 ROtclserve11150011372D 0 0.00000 0.000001122619 27 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 166288 > 5582-86-5 > CCOC(=O)C(O)(CC)CC > 2e5d529d32f582a8 $$$$ 166289 ROtclserve11150011372D 0 0.00000 0.000001122629 24 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 0.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 1.8189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 2.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 166289 > 2585-18-4 > CC1=CC2=NC(=CC(=C2C=C1)C)O > 3fc67d1b9e439a1a $$$$ 166290 ROtclserve11150011372D 0 0.00000 0.000001122630 20 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 166290 > 3289-50-7 > COC1=NC(=NC(=C1)N)OC > b6642c2d0ca43cb5 $$$$ 166291 ROtclserve11150011372D 0 0.00000 0.000001122634 19 19 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 166291 > NS(=O)(=O)C1=CC=C(SC#N)C=C1 > 92b84f0e084b0e8d $$$$ 166292 ROtclserve11150011372D 0 0.00000 0.000001122640 9 8 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > 166292 > 22515-76-0 > CS(O)(=O)=O > 28af5bb0822df007 $$$$ 166293 ROtclserve11150011372D 0 0.00000 0.000001122641 26 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 166293 > 6614-50-2 > NC(=O)[CH](O)[CH](O)[CH](O)[CH](O)C(N)=O > 4c0bac9ecbd3174a $$$$ 166294 ROtclserve11150011372D 0 0.00000 0.000001122666 47 46 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 M END > 166294 > CCCCOC(=O)C(CC)(CC)C(=O)OCCCC > 95f78e248bf2a10e $$$$ 166295 ROtclserve11150011372D 0 0.00000 0.000001122668 26 26 0 0 0 0 0 0 0 0 1 V2000 5.9375 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5549 -0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2620 -1.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -2.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.3066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -1.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 1.3066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5549 0.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2620 1.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 2.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -2.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -2.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -1.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 1.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 2.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 2.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 166295 > 34839-78-6 > O[CH]1COC(=O)[CH](O)[CH](O)[CH](O)[CH]1O > 708f349483b0c3ea $$$$ 166296 ROtclserve11150011372D 0 0.00000 0.000001122672 22 22 0 0 0 0 0 0 0 0 1 V2000 3.2321 3.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 166296 > 405-43-6 > OC(=O)C1=CC=C(OC(F)(F)[CH](F)Cl)C=C1 > 63633ec9303c975a $$$$ 166297 ROtclserve11150011372D 0 0.00000 0.000001122686 42 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 166297 > 92671-73-3 > CCCCC(CCCC)(C(N)=O)C(=O)OCC > ab6477713d7bcb6c $$$$ 166298 ROtclserve11150011372D 0 0.00000 0.000001122690 38 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 166298 > COC1=CC(=NC(=N1)OC)NS(=O)(=O)C2=CC=C(C=C2)C(C)=O > 64d2eb562dd4124d $$$$ 166299 ROtclserve11150011372D 0 0.00000 0.000001122715 35 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 166299 > 1626-24-0 > Cl[Ge](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 35b9ccb00d9d1a4e $$$$ 166300 ROtclserve11150011372D 0 0.00000 0.000001122731 29 28 0 0 0 0 0 0 0 0 1 V2000 4.9641 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 166300 > 4593-81-1 > CCCC[Ge](Cl)(Cl)CCCC > 92cbfbc97705ab7f $$$$ 166301 ROtclserve11150011372D 0 0.00000 0.000001122755 25 26 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 166301 > 1613-66-7 > Cl[Ge](Cl)(C1=CC=CC=C1)C2=CC=CC=C2 > 5c916d07f0c54494 $$$$ 166302 ROtclserve11150011372D 0 0.00000 0.000001122761 38 39 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > 166302 > 14759-07-0 > C1CCN(CC1)CC[CH]2CCCCN2 > 151560c389fefb2b $$$$ 166303 ROtclserve11150011372D 0 0.00000 0.000001122786 38 39 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > 166303 > 14759-09-2 > C1CCN(CC1)CCC2CCNCC2 > f057cd411ef9a6ac $$$$ 166304 ROtclserve11150011372D 0 0.00000 0.000001122810 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > 166304 > 14759-08-1 > C1CCN(C1)CCC2CCNCC2 > 330ad4747aebec2e $$$$ 166305 ROtclserve11150011372D 0 0.00000 0.000001122835 37 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > 166305 > 64168-10-1 > CCN(CC)CCC1CCNCC1 > 27b0b0e638a2298a $$$$ 166306 ROtclserve11150011372D 0 0.00000 0.000001122860 31 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 166306 > 60717-49-9 > CN(C)CC[CH]1CCCCN1 > 6af9c352d6741928 $$$$ 166307 ROtclserve11150011372D 0 0.00000 0.000001122885 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > 166307 > 70724-66-2 > CCCCOCCC1CCNCC1 > 7ae7854b5182854e $$$$ 166308 ROtclserve11150011372D 0 0.00000 0.000001122890 31 33 0 0 0 0 0 0 0 0 1 V2000 6.3962 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 0.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -1.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8641 -0.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.3019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -1.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -0.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 0.6047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -1.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -1.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -2.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -2.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 166308 > 82-53-1 > COC1=C2[CH](Cl)N(C)CCC2=CC3=C1OCO3 > 5978971007f3e983 $$$$ 166309 ROtclserve11150011372D 0 0.00000 0.000001122897 52 52 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 166309 > 20025-91-6 > CCCCCCCCCCCCC1=CC=C(CS)C=C1 > ee23a9a5ee4d14ba $$$$ 166310 ROtclserve11150011372D 0 0.00000 0.000001122901 27 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > 166310 > 22457-23-4 > CC[CH](C)CC(CC)=NO > 0b5566cc5cb5bb24 $$$$ 166311 ROtclserve11150011372D 0 0.00000 0.000001122926 47 46 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 M END > 166311 > 19155-06-7 > CCN(CC)CCN(C)CCN(CC)CC > 2d46267665a80b4b $$$$ 166312 ROtclserve11150011372D 0 0.00000 0.000001122945 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 166312 > 10563-23-2 > CCNCCCN > 9b1d5fbf9ce0940d $$$$ 166313 ROtclserve11150011372D 0 0.00000 0.000001122970 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 166313 > 102-11-4 > CNCCN(C)CC1=CC=CC=C1 > 1d3d1607b8e3c02f $$$$ 166314 ROtclserve11150011372D 0 0.00000 0.000001122995 44 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 166314 > 102-18-1 > CN(CCN(C)CC1=CC=CC=C1)CC2=CC=CC=C2 > 8d78f6b77502beb4 $$$$ 166315 ROtclserve11150011372D 0 0.00000 0.000001123020 26 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 166315 > 112-22-1 > CCNCC#CCNCC > d4465e9330a88bec $$$$ 166316 ROtclserve11150011372D 0 0.00000 0.000001123045 32 31 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > 166316 > 24426-16-2 > CCN(CC)CCNCCN > 096953d7a1fcff1e $$$$ 166317 ROtclserve11150011372D 0 0.00000 0.000001123049 30 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 166317 > 106-66-1 > CCN(C)CCN(C)CC > 2b3c529ca8299002 $$$$ 166318 ROtclserve11150011372D 0 0.00000 0.000001123074 24 23 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 166318 > 23764-31-0 > CCCNCCCN > 89041015c1cde4a6 $$$$ 166319 ROtclserve11150011372D 0 0.00000 0.000001123099 36 35 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 M END > 166319 > 13093-05-5 > CCNCCCCCCNCC > 607062e3ff995fe3 $$$$ 166320 ROtclserve11150011372D 0 0.00000 0.000001123100 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 166320 > 111-37-5 > CCNCCNC > 471f0839a58a6289 $$$$ 166321 ROtclserve11150011372D 0 0.00000 0.000001123125 29 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 M END > 166321 > 105-84-0 > CNCCN(C)CCNC > cc03d37bda679fff $$$$ 166322 ROtclserve11150011372D 0 0.00000 0.000001123150 35 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 M END > 166322 > 123-70-6 > CNCCCN(C)CCCNC > 602f69034ec62070 $$$$ 166323 ROtclserve11150011372D 0 0.00000 0.000001123157 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 166323 > 108-15-6 > C[CH](N)CN(C)C > be7aac13760f6caf $$$$ 166324 ROtclserve11150011372D 0 0.00000 0.000001123163 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 166324 > 111-39-7 > CCCNCCN > de4478a592ad26ef $$$$ 166325 ROtclserve11150011372D 0 0.00000 0.000001123188 30 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 166325 > 123-10-4 > CCN(CC)CCN(C)C > 1f0204d63a2cc0ee $$$$ 166326 ROtclserve11150011372D 0 0.00000 0.000001123213 24 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 166326 > 108-74-7 > CN1CN(C)CN(C)C1 > fb8594971de556c9 $$$$ 166327 ROtclserve11150011372D 0 0.00000 0.000001123216 30 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 166327 > 19435-68-8 > CCNCCCCNCC > 393f2ce1cc240bb2 $$$$ 166328 ROtclserve11150011372D 0 0.00000 0.000001123217 38 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > 166328 > 105-18-0 > CCN(CC)CC#CCN(CC)CC > d277dbb3d6eefb34 $$$$ 166329 ROtclserve11150011372D 0 0.00000 0.000001123242 22 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > 166329 > 111-72-8 > CNCC=CCNC > a21dd0c6ebaa694b $$$$ 166330 ROtclserve11150011372D 0 0.00000 0.000001123266 31 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 166330 > 51254-17-2 > CCN(CC)CCNCCO > faf97f4286a8f249 $$$$ 166331 ROtclserve11150011372D 0 0.00000 0.000001123270 21 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 166331 > 19764-58-0 > C[CH](CN)N(C)C > c8ef5c16c87651eb $$$$ 166332 ROtclserve11150011372D 0 0.00000 0.000001123276 39 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 166332 > 120-70-7 > OC1=C(C=CC=C1)C=NCCCN=CC2=C(O)C=CC=C2 > 59dcd13db03562f2 $$$$ 166333 ROtclserve11150011372D 0 0.00000 0.000001123297 24 23 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 166333 > CNCC(C)CNC > 536fa95b8428388c $$$$ 166334 ROtclserve11150011372D 0 0.00000 0.000001123321 42 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 M END > 166334 > 10556-98-6 > CC(C)N1CN(CN(C1)C(C)C)C(C)C > 9b5e8df616589a55 $$$$ 166335 ROtclserve11150011372D 0 0.00000 0.000001123322 30 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 166335 > 121-05-1 > CC(C)N(CCN)C(C)C > 5c73a923591561d4 $$$$ 166336 ROtclserve11150011372D 0 0.00000 0.00000122549 999-99-9 42 62 0 0 0 0 0 0 0 0 1 V2000 2.6796 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -5.2227 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -6.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 5.2227 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 6.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -7.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 7.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 28 32 1 0 0 0 0 29 32 2 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 166336 > 999-99-9 > C1=C(C=CC(=C1)C=CC23C4=C5C6=C2[Fe]3456789%10C%11C7=C8C9=C%10%11)C=CC%12%13C%14=C%15C%16=C%12[Fe]%13%14%15%16%17%18%19%20C%21C%17=C%18C%19=C%20%21 > 3020b95b1d0612c2 $$$$ 166337 ROtclserve11150011372D 0 0.00000 0.00000122550 999-99-9 37 48 0 0 0 0 0 0 0 0 3 V2000 11.9203 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1799 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5003 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8207 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -0.4457 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 11.5003 0.0158 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 11.0803 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9203 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1799 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5003 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8207 1.2447 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 10.1331 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3818 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4346 -0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2386 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2914 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 0.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0115 0.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 1.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -1.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 0.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 2.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 -1.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8049 -1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 25 2 0 0 0 0 17 26 2 0 0 0 0 14 27 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 166337 > 999-99-9 > C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=C[C-]34C5=C6C7=C3[Fe++]456789%10%11[C-]%12C8=C9C%10=C%11%12 > f28fa023225d9d99 $$$$ 166338 ROtclserve11150011372D 0 0.00000 0.00000122551 12113-23-4 28 38 0 0 0 0 0 0 0 0 3 V2000 8.3274 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5870 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 -0.4457 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 7.9074 0.0158 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.4874 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3274 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5870 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 1.2447 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.5401 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 0.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 1.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 1.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -1.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 5 2 M END > 166338 > 12113-23-4 > CC1=CC=C(C=C1)N=C[C-]23C4=C5C6=C2[Fe++]3456789%10[C-]%11C7=C8C9=C%10%11 > 9b160f6b6d53a9a6 $$$$ 166339 ROtclserve11150011372D 0 0.00000 0.00000122552 999-99-9 40 60 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2227 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2227 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -6.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 18 19 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 28 32 1 0 0 0 0 29 32 2 0 0 0 0 1 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 13 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 21 39 1 0 0 0 0 28 40 1 0 0 0 0 M END > 166339 > 999-99-9 > C1=C(C=CC(=C1)N=CC23C4=C5C6=C2[Fe]3456789%10C%11C7=C8C9=C%10%11)N=CC%12%13C%14=C%15C%16=C%12[Fe]%13%14%15%16%17%18%19%20C%21C%17=C%18C%19=C%20%21 > 6658ff2680b693f5 $$$$ 166340 ROtclserve11150011372D 0 0.00000 0.000001123326 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 0.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 0.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9511 -0.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 166340 > 33373-80-7 > ClC(Cl)(Cl)[CH]1NCCO1 > 0af6a8a82508fa3f $$$$ 166341 ROtclserve11150011372D 0 0.00000 0.000001123330 18 18 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 166341 > 2488-53-1 > FC(F)S(=O)(=O)C1=CC=C(Cl)C=C1 > 478d89ec0218854a $$$$ 166342 ROtclserve11150011372D 0 0.00000 0.000001123344 63 63 0 0 0 0 0 0 0 0 1 V2000 4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 7.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 8.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 M END > 166342 > 1806-71-9 > CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=C(Cl)C=C1 > dc2646d36ccdedde $$$$ 166343 ROtclserve11150011372D 0 0.00000 0.000001123346 33 32 0 0 0 0 0 0 0 0 1 V2000 7.5622 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 166343 > NNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F > 2271ec15ec987440 $$$$ 166344 ROtclserve11150011372D 0 0.00000 0.000001123348 22 22 0 0 0 0 0 0 0 0 1 V2000 4.0981 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 166344 > 349-07-5 > CC1=C(OC(F)(F)[CH](F)Cl)C=CC=C1 > 6b92e504ea5a4620 $$$$ 166345 ROtclserve11150011372D 0 0.00000 0.000001123355 22 22 0 0 0 0 0 0 0 0 1 V2000 4.0981 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 166345 > 350-54-9 > CC1=CC=CC(=C1)OC(F)(F)[CH](F)Cl > ec2ade855071f49a $$$$ 166346 ROtclserve11150011372D 0 0.00000 0.000001123370 23 23 0 0 0 0 0 0 0 0 2 V2000 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 13 16 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M CHG 2 4 1 9 -1 M END > 166346 > OC1=C(C=C(C=C1S(O)(=O)=O)S(O)(=O)=O)[N+]([O-])=O > fb5f254b07bba7dd $$$$ 166347 ROtclserve11150011372D 0 0.00000 0.000001123392 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 166347 > 31574-94-4 > NNC1=CC=C(C=C1)S(=O)(=O)C(F)(F)[CH](F)Cl > 52c5335b28997c37 $$$$ 166348 ROtclserve11150011372D 0 0.00000 0.000001123417 20 20 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 1 17 1 0 0 0 0 9 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 M CHG 2 7 1 12 -1 M END > 166348 > 2488-54-2 > [O-][N+](=O)C1=CC(=CC=C1Cl)S(=O)(=O)C(F)F > 26fac71d67f5d475 $$$$ 166349 ROtclserve11150011372D 0 0.00000 0.000001123436 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 166349 > NCC(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1 > 36b94f86d2e8f64e $$$$ 166350 ROtclserve11150011372D 0 0.00000 0.000001123443 51 52 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 166350 > 2192-21-4 > CCN(CC)CCOC1=C(C=CC=C1)C(=O)CCC2=CC=CC=C2 > a24a39f3f3141f81 $$$$ 166351 ROtclserve11150011372D 0 0.00000 0.000001123458 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 166351 > 101-91-7 > CCCC(=O)NC1=CC=C(O)C=C1 > 1d2144deeddacd18 $$$$ 166352 ROtclserve11150011372D 0 0.00000 0.000001123470 41 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 166352 > 101-95-1 > CCCCCCCCC(=O)NC1=CC=C(O)C=C1 > c3a769a195cc2a98 $$$$ 166353 ROtclserve11150011372D 0 0.00000 0.000001123474 50 50 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 166353 > 103-98-0 > CCCCCCCCCCCC(=O)NC1=CC=C(O)C=C1 > 9e168e862474ef9b $$$$ 166354 ROtclserve11150011372D 0 0.00000 0.000001123486 68 68 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 8.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 M END > 166354 > 103-99-1 > CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(O)C=C1 > 3f0e89de4fe5455a $$$$ 166355 ROtclserve11150011372D 0 0.00000 0.000001123493 29 29 0 0 0 0 0 0 0 0 1 V2000 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 166355 > CCOC(=O)C1=CC=C(O)C(=C1)NC(C)=O > ff40fea8c8e70b80 $$$$ 166356 ROtclserve11150011372D 0 0.00000 0.000001123505 39 39 0 0 0 0 0 0 0 0 1 V2000 10.4897 3.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 2.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -1.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -1.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -0.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -2.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7997 2.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0266 3.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1797 3.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4116 3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0131 2.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8357 1.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2343 1.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 1.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -3.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -3.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -2.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -3.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -3.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -1.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -1.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -3.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 2 0 0 0 0 8 17 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 166356 > CCCCOC(=O)C1=COC=C1C(=O)OCCCC > c0411e09fbac38b7 $$$$ 166357 ROtclserve11150011372D 0 0.00000 0.000001123530 29 28 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 166357 > 92671-74-4 > CCOC(=O)OCCCN(C)C > 04b905b114ab7477 $$$$ 166358 ROtclserve11150011372D 0 0.00000 0.000001123540 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 166358 > CC(=O)O[CH](C#N)C1=CC=CO1 > 77ac7d08b98989bd $$$$ 166359 ROtclserve11150011372D 0 0.00000 0.000001123551 53 56 0 0 0 0 0 0 0 0 1 V2000 4.2982 1.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 2.8269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 2.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 1.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4611 -1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -1.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -2.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -4.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -4.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 -4.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -5.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2701 -5.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -5.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -6.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 -1.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3579 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 -1.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 3.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 4.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 5.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 5.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 4.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 5.7995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 6.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 6.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 -3.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 -4.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6731 -4.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6731 -3.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8070 -7.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8595 -0.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7223 0.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8563 0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 1.2035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4055 1.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 2.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 2.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 3.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 5.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 4.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 7.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 21 23 1 0 0 0 0 9 24 1 0 0 0 0 5 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 17 20 1 0 0 0 0 7 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 20 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 166359 > 51596-04-4 > CC1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=C1C=C3C(=NN(C4=CC=C(C=C4)S(O)(=O)=O)C3=O)C)O > f718160abc94ae39 $$$$ 166360 ROtclserve11150011372D 0 0.00000 0.000001123576 36 37 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 166360 > COC1=C(NC(=O)CC(=O)C2=CC(=CC=C2)O)C=CC=C1 > d589e71115b38cb1 $$$$ 166361 ROtclserve11150011372D 0 0.00000 0.000001123601 13 13 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > 166361 > 21663-61-6 > ClC1=CC(=C(Cl)C=C1)C#N > 14d8a284b8a5f504 $$$$ 166362 ROtclserve11150011372D 0 0.00000 0.000001123602 32 32 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 166362 > 22411-59-2 > CCN(CC)C1=CC=C(C=CC=O)C=C1 > 2bcb9ac8764fe551 $$$$ 166363 ROtclserve11150011372D 0 0.00000 0.000001123625 27 28 0 0 0 0 0 0 0 0 2 V2000 4.9889 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7296 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -1.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 13 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 1 6 1 M END > 166363 > CC1=[N+](CCC(O)=O)C2=C(S1)C=CC=C2 > 27a08d738c43c639 $$$$ 166364 ROtclserve11150011372D 0 0.00000 0.000001123646 35 34 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 6 9 3 0 0 0 0 9 10 1 0 0 0 0 7 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 166364 > CC#CC(=O)SCCNC(=O)CC(C)(C)C > a0d5427cdbe05b3e $$$$ 166365 ROtclserve11150011372D 0 0.00000 0.000001123654 53 56 0 0 0 0 0 0 0 0 1 V2000 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 166365 > 16140-28-6 > C[CH]1CCCCN1CCNC2=C3C(=O)C4=CC=CC=C4SC3=C(CO)C=C2 > 8eeb7dd3fe95baaf $$$$ 166366 ROtclserve11150011372D 0 0.00000 0.000001123665 50 53 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 4 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 166366 > 16140-27-5 > OCC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCN4CCCCC4)C=C1 > f71b2c510bc3497b $$$$ 166367 ROtclserve11150011372D 0 0.00000 0.000001123673 47 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 0.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.5347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -2.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 166367 > 3613-13-6 > CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C=O)C=C1 > 3d64b469279cdf56 $$$$ 166368 ROtclserve11150011372D 0 0.00000 0.000001123687 49 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 166368 > 3613-16-9 > CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3OC2=C(CO)C=C1 > eef00f83c694c39f $$$$ 166369 ROtclserve11150011372D 0 0.00000 0.000001123712 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 166369 > 14146-37-3 > CCN(CC)CCNC1=CC(=C(CO)C=C1)Cl > e90177ea70f2ad6f $$$$ 166370 ROtclserve11150011372D 0 0.00000 0.000001123728 49 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8692 -2.0458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 22 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 166370 > 16140-33-3 > CCN(CC)CCNC1=C2C(=O)C3=CC=C(Cl)C=C3OC2=C(CO)C=C1 > 685e91536fc92c00 $$$$ 166371 ROtclserve11150011372D 0 0.00000 0.000001123741 43 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 4 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 166371 > 13479-19-1 > CCNCCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1 > a6587c328f4133a3 $$$$ 166372 ROtclserve11150011372D 0 0.00000 0.000001123751 53 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 0.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6567 0.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6159 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 0.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 -2.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6159 -1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6567 -2.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 -2.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 166372 > 4461-80-7 > CCN(CC)CCNC1=C2C(=O)C3=C(CCCC3)SC2=C(CO)C=C1 > ab04e04bec97c2ed $$$$ 166373 ROtclserve11150011372D 0 0.00000 0.000001123755 56 59 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 0.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.5347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -2.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 4 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 166373 > 16140-35-5 > CC[CH]1CCCCN1CCNC2=C3C(=O)C4=CC=CC=C4SC3=C(CO)C=C2 > 5d10580986199daf $$$$ 166374 ROtclserve11150011372D 0 0.00000 0.000001123769 50 52 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.7847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8692 -2.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 4 26 1 0 0 0 0 23 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 166374 > 17319-11-8 > CCN(CCO)CCNC1=C2C(=O)C3=CC=C(Cl)C=C3SC2=C(CO)C=C1 > cdd3e8e22c901464 $$$$ 166375 ROtclserve11150011372D 0 0.00000 0.00000122588 57981-56-3 68 68 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1042 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4842 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 10 11 1 0 0 0 0 22 26 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > 166375 > 57981-56-3 > CCN(CC)CCNC1=C(C)C(=C(CO)C=C1C)Cl.OS(=O)(=O)NC2CCCCC2 > 4b02aa22b337a770 $$$$ 166376 ROtclserve11150011372D 0 0.00000 0.000001123789 55 56 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4641 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9561 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7933 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7371 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7371 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7933 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9561 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9446 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7862 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2729 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2729 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7862 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 3.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5841 3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 4.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 4.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 4.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 15 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 7 29 1 0 0 0 0 30 31 1 0 0 0 0 7 31 1 0 0 0 0 6 7 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M CHG 2 6 -1 7 1 M END > 166376 > CC[N+]([O-])(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1.OC=O > 550416b39e96a257 $$$$ 166377 ROtclserve11150011372D 0 0.00000 0.000001123790 52 54 0 0 0 0 0 0 0 0 1 V2000 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 166377 > CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C=C1)[CH](C)O > 9e681d6f76c3a20e $$$$ 166378 ROtclserve11150011372D 0 0.00000 0.000001123812 45 47 0 0 0 0 0 0 0 0 1 V2000 7.2125 -0.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -3.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -3.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -3.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -0.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 166378 > 32484-50-7 > CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=CC=C1 > c9c7b7caf8a25618 $$$$ 166379 ROtclserve11150011372D 0 0.00000 0.000001123823 56 58 0 0 0 0 0 0 0 0 1 V2000 7.2125 0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.7847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -2.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -2.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 4.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 5.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 4.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 166379 > 57292-31-6 > CCN(CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1)CC(C)(C)O > 52914c5b7173236b $$$$ 166380 ROtclserve11150011372D 0 0.00000 0.000001123827 52 54 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8692 -2.0458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 14 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 21 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 166380 > CCN(CC)CCN(C)C1=C2C(=O)C3=CC=C(Cl)C=C3SC2=C(CO)C=C1 > d199f73b9978bb95 $$$$ 166381 ROtclserve11150011372D 0 0.00000 0.000001123846 52 55 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8711 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 4 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 166381 > CN1CCN(CCNC2=C3C(=O)C4=CC=CC=C4SC3=C(CO)C=C2)CC1 > 46dee342711b4a27 $$$$ 166382 ROtclserve11150011372D 0 0.00000 0.000001123859 53 55 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -3.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -2.0347 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 8.1301 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 13 26 1 0 0 0 0 26 27 2 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 166382 > CCN(CC)CCN(C)C1=C2C(=O)C3=CC=CC=C3[S](=O)C2=C(CO)C=C1 > a6750657ac261624 $$$$ 166383 ROtclserve11150011372D 0 0.00000 0.000001123874 43 45 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.0347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -2.0458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 4 23 1 0 0 0 0 20 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 166383 > 57292-30-5 > CCNCCNC1=C2C(=O)C3=CC=C(Cl)C=C3SC2=C(CO)C=C1 > c113769d9bcd3377 $$$$ 166388 ROtclserve11150011372D 0 0.00000 0.000001123881 18 18 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166388 > 5042-55-7 > NC1=CC(=CC(=C1)N)[N+]([O-])=O > 3d58e5d190506ceb $$$$ 166389 ROtclserve11150011372D 0 0.00000 0.000001123882 34 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 166389 > 31463-56-6 > CC(=O)OC1=C(N=C(O1)C2=CC=CC=C2)C3=CC=CC=C3 > 25bd9c11a05056c7 $$$$ 166390 ROtclserve11150011372D 0 0.00000 0.000001123884 56 61 0 0 0 0 0 0 0 0 1 V2000 4.7563 1.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 0.2505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3678 -0.6405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -2.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7128 -0.2035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5789 -0.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3220 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9693 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9474 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2564 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5873 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6092 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 0.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7128 1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -3.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 1.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8479 3.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 2.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -2.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 -3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -1.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7777 1.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3623 0.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8629 -0.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7789 -1.9909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1943 -1.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -1.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -2.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 -2.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 -1.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 0.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1013 2.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0599 3.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 3.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 1.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 22 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > 166390 > 28687-82-3 > O=C1OC(=N[C]1(C2=CC=CC=C2)[C]3(N=C(OC3=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 > cc4697259d946932 $$$$ 166391 ROtclserve11150011372D 0 0.00000 0.000001123908 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 166391 > 2486-64-8 > CCOC1=C(C)C=CC(=C1)N > 46a647ed3e8244e9 $$$$ 166392 ROtclserve11150011372D 0 0.00000 0.000001123913 27 28 0 0 0 0 0 0 0 0 2 V2000 5.8550 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.7296 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -1.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 14 2 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 1 6 1 M END > 166392 > 42952-32-9 > CC1=[N+](CCC(O)=O)C2=C(S1)C=CC(=C2)Cl > 0fc9f659dce2c27e $$$$ 166393 ROtclserve11150011372D 0 0.00000 0.000001123930 27 29 0 0 0 0 0 0 0 0 2 V2000 3.4887 -1.1759 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1566 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 1.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 2.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -0.3712 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -2.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -1.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -2.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -3.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -3.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 3.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 3.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 -0.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 1 1 1 M END > 166393 > CC[N+]1=C(C)SC2=C1C=C3OCOC3=C2 > 9cc88af8e7a024cc $$$$ 166394 ROtclserve11150011372D 0 0.00000 0.000001123934 37 39 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8550 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7905 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -1.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 2.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 2.6484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 1.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 -0.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -0.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 7 12 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M CHG 1 12 1 M END > 166394 > CC1=[N+](CC2=CC=CC=C2)C3=C(O1)C=C(C)C(=C3)C > cdc7d591a846e28d $$$$ 166395 ROtclserve11150011372D 0 0.00000 0.000001123948 26 26 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166395 > NCCC1=C(C=C(C=C1)S(O)(=O)=O)[N+]([O-])=O > da16c81566fb532c $$$$ 166396 ROtclserve11150011372D 0 0.00000 0.000001123973 27 28 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 6 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M CHG 1 1 1 M END > 166396 > CC[N+]1=C2C=CC=CC2=CC=C1C > 21e270a7d9451165 $$$$ 166397 ROtclserve11150011372D 0 0.00000 0.000001123976 15 16 0 0 0 0 0 0 0 0 1 V2000 4.6783 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 166397 > 7778-70-3 > S=C1NC2=CC=CC=C2S1 > 7309e0d29be11ef2 $$$$ 166398 ROtclserve11150011372D 0 0.00000 0.000001123977 22 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 166398 > 35274-18-1 > CCC(=S)NC1=CC=C(Cl)C=C1 > 14f3880c0edccdc7 $$$$ 166399 ROtclserve11150011372D 0 0.00000 0.000001123983 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.6739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 2 11 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 166399 > 90-31-3 > CC1=NN(C(=O)C1)C2=CC(=CC=C2)Cl > f93181ed9222095b $$$$ 166400 ROtclserve11150011372D 0 0.00000 0.000001123985 17 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 166400 > 15952-61-1 > ClC1=CC2=C(OCO2)C=C1C=O > 7554f379289723ef $$$$ 166401 ROtclserve11150011372D 0 0.00000 0.000001123987 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 166401 > 32428-61-8 > CC1=CC=CC(=C1)NC(=O)CCl > 3c47489b08606511 $$$$ 166402 ROtclserve11150011372D 0 0.00000 0.000001123994 20 20 0 0 0 0 0 0 0 0 2 V2000 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 166402 > 19921-01-8 > [O-][N+](=O)C1=CC=CC(=C1)OC(=O)CCl > 06980a2beac6ab1d $$$$ 166403 ROtclserve11150011372D 0 0.00000 0.000001124004 72 72 0 0 0 0 0 0 0 0 1 V2000 11.5263 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 6 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > 166403 > CCCCCCCCCCCCCCCCC1=CC=C(CCCC(O)=O)C=C1 > 337ab4687c62fa90 $$$$ 166404 ROtclserve11150011372D 0 0.00000 0.000001124017 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 166404 > CC(=O)CC(=O)NC1=C(C)C=CC=N1 > 60bb7d05e2c967dc $$$$ 166405 ROtclserve11150011372D 0 0.00000 0.000001124034 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 166405 > CC(=O)CC(=O)NCC1=CC=CN=C1 > 8048f2ea433fe805 $$$$ 166406 ROtclserve11150011372D 0 0.00000 0.000001124059 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 166406 > CC(=O)CC(=O)NCC1=CC=NC=C1 > 5d0407cf467afef7 $$$$ 166407 ROtclserve11150011372D 0 0.00000 0.000001124084 32 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 1.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 3.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -2.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 166407 > CC(=O)CC(=O)NCCN1CCN=C1C > 6124a03e24191a43 $$$$ 166408 ROtclserve11150011372D 0 0.00000 0.000001124092 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 166408 > CC(=O)CC(=O)NCC1=CC=CC(=N1)C > e80f8a494122b300 $$$$ 166409 ROtclserve11150011372D 0 0.00000 0.000001124117 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 166409 > C[CH]1CCCCN1C(=O)CC(C)=O > d3bccf8726ed36f6 $$$$ 166410 ROtclserve11150011372D 0 0.00000 0.000001124142 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 166410 > 92671-71-1 > C[CH]1CCCN(C1)C(=O)CC(C)=O > af776c821be6af40 $$$$ 166411 ROtclserve11150011372D 0 0.00000 0.000001124167 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 166411 > CC1CCN(CC1)C(=O)CC(C)=O > 70874b94c09e3426 $$$$ 166412 ROtclserve11150011372D 0 0.00000 0.000001124188 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 166412 > CCOC(CNC(=O)CC(C)=O)OCC > 579e173291ffe075 $$$$ 166413 ROtclserve11150011372D 0 0.00000 0.00000122622 53522-69-3 31 42 0 0 0 0 0 0 0 0 3 V2000 8.3317 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5913 -3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 -3.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -2.3163 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.9117 -1.8548 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.4917 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3317 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5913 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -0.6259 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.2810 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 0.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 3.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -0.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -0.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 2.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 1.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 3.1013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 4.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 22 23 2 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M RAD 1 11 2 M END > 166413 > 53522-69-3 > C1=CC2=C(C=C1)C=C(C=C2)N=C[C-]34C5=C6C7=C3[Fe++]456789%10%11[C-]%12C8=C9C%10=C%11%12 > 3bb63fd17abfd145 $$$$ 166414 ROtclserve11150011372D 0 0.00000 0.000001124192 33 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 166414 > CCCN(CCC)C(=O)C1=CC=NC=C1 > 2ae50757c4acc6b7 $$$$ 166415 ROtclserve11150011372D 0 0.00000 0.000001124209 26 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 166415 > 4188-03-8 > NNC(=O)CC1=NC2=C(C=CC=C2)N=C1O > ccb99263cb7ef9d3 $$$$ 166416 ROtclserve11150011372D 0 0.00000 0.000001124223 41 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 10 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 24 27 1 0 0 0 0 20 22 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 166416 > CC1=CC2=NC(=C(N=C2C=C1)C3=C(O)C=CC(=C3)Br)C4=C(O)C=CC(=C4)Br > 6138a4f7dd2e0b6f $$$$ 166417 ROtclserve11150011372D 0 0.00000 0.000001124228 38 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 -1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 11 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 25 28 1 0 0 0 0 21 23 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 12 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 M END > 166417 > OC1=C(C=C(Br)C=C1)C2=C(N=C3C=C(Cl)C(=CC3=N2)Cl)C4=C(O)C=CC(=C4)Br > 36f42331f51f4f0e $$$$ 166418 ROtclserve11150011372D 0 0.00000 0.000001124233 27 28 0 0 0 0 0 0 0 0 1 V2000 5.4921 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 0.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.6876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 1.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9408 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 3.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 3.1821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -1.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -0.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -1.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -4.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -2.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5574 2.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 3.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 13 17 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 166418 > 24521-42-4 > CC(NC1=NC=NN1)=CC(=O)NC2=NC=NN2 > b85440a7ce2bb5bf $$$$ 166419 ROtclserve11150011372D 0 0.00000 0.000001124241 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 166419 > 17354-79-9 > O=CC1=CC=C(C=C1)N(CCC#N)CCC#N > d4e1e5f5979bc69b $$$$ 166420 ROtclserve11150011372D 0 0.00000 0.000001124259 20 20 0 0 0 0 0 0 0 0 1 V2000 6.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 166420 > 28284-82-4 > OS(=O)(=O)C1=C(CC#N)C=CC=C1 > 2ea806ed6a366974 $$$$ 166421 ROtclserve11150011372D 0 0.00000 0.000001124277 19 19 0 0 0 0 0 0 0 0 1 V2000 3.2321 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 166421 > 26574-57-2 > F[CH](Cl)C(F)(F)SC1=CC=C(Cl)C=C1 > 7c00a5aa348424af $$$$ 166422 ROtclserve11150011372D 0 0.00000 0.000001124281 22 22 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 2 10 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 166422 > 339-48-0 > FC(F)(F)COS(=O)(=O)C1=CC=CC=C1 > 84479ed88288c80b $$$$ 166423 ROtclserve11150011372D 0 0.00000 0.000001124290 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 166423 > 1479-24-9 > CCOC(=O)CC(=O)C1=C(F)C=CC=C1 > 602a2ae16a0271d1 $$$$ 166424 ROtclserve11150011372D 0 0.00000 0.000001124315 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 166424 > CC(=O)NC1=C2C=CC=CC2=C(C=C1)C#N > dc5036f575031897 $$$$ 166425 ROtclserve11150011372D 0 0.00000 0.000001124317 16 16 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 166425 > 3215-65-4 > ClC1=CC=C(Cl)C(=C1Cl)CC#N > f1eb1ab7867b9c94 $$$$ 166426 ROtclserve11150011372D 0 0.00000 0.000001124319 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 166426 > 4960-48-9 > ClC1=CC=C(Cl)C(=C1Cl)CBr > 5c60a182689258ef $$$$ 166427 ROtclserve11150011372D 0 0.00000 0.000001124322 19 19 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 4 7 1 10 -1 15 1 17 -1 M END > 166427 > 1143-31-3 > OC(=O)C1=C(Cl)C(=CC(=C1Cl)[N+]([O-])=O)[N+]([O-])=O > 391eff67c3f0c069 $$$$ 166428 ROtclserve11150011372D 0 0.00000 0.000001124328 17 17 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 12 17 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166428 > CC1=C(Cl)C(=CC(=C1Cl)[N+]([O-])=O)Cl > fca3c3c6343f8b8f $$$$ 166429 ROtclserve11150011372D 0 0.00000 0.000001124329 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 166429 > 14863-58-2 > CN(C)C(=O)OC1=C(Cl)C=CC=C1Cl > e3a9cd734e5d8846 $$$$ 166430 ROtclserve11150011372D 0 0.00000 0.000001124333 32 34 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 1 2 1 M END > 166430 > C[N+]1=C(C=CC=C1)C=CC2=CC3=C(OCO3)C=C2 > c24088e37ecf9f5b $$$$ 166431 ROtclserve11150011372D 0 0.00000 0.000001124338 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 166431 > 2564-07-0 > CC1=CC=CC(=C1C)NC(=O)CCl > aeade2c4a5e4e4d9 $$$$ 166432 ROtclserve11150011372D 0 0.00000 0.000001124344 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 166432 > 620-73-5 > ClCC(=O)OC1=CC=CC=C1 > e1a9983a8cf1a18b $$$$ 166433 ROtclserve11150011372D 0 0.00000 0.000001124350 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 166433 > 24197-66-8 > CC1=CC=C(SC(=O)CCl)C=C1 > be91c22ef6f73664 $$$$ 166434 ROtclserve11150011372D 0 0.00000 0.000001124357 42 44 0 0 0 0 0 0 0 0 2 V2000 10.6603 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 5 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M CHG 1 2 1 M END > 166434 > CC(=O)NC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C > 0127654ef3a34250 $$$$ 166435 ROtclserve11150011372D 0 0.00000 0.000001124359 39 41 0 0 0 0 0 0 0 0 2 V2000 9.7942 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 5 1 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M CHG 1 2 1 M END > 166435 > 86467-58-5 > COC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C > 262d9953b762dc5c $$$$ 166436 ROtclserve11150011372D 0 0.00000 0.000001124364 38 39 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 14 1 20 -1 M END > 166436 > 1161-23-5 > CN(C)C1=CC=C(C=CC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1 > e1a147c6d281ca3b $$$$ 166437 ROtclserve11150011372D 0 0.00000 0.000001124367 33 34 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M CHG 1 2 1 M END > 166437 > 32353-56-3 > COC1=CC=C(C=C1)C=CC2=[N+](C)C=CC=C2 > 2fababcd50cf233f $$$$ 166438 ROtclserve11150011372D 0 0.00000 0.000001124371 38 41 0 0 0 0 0 0 0 0 2 V2000 9.5920 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7260 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3920 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3920 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -1.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4788 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4788 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 2 6 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 1 2 1 M END > 166438 > C[N+]1=C2C=CC=CC2=CC=C1C=CC3=CC4=C(OCO4)C=C3 > 1badc0b8de27f3bf $$$$ 166439 ROtclserve11150011372D 0 0.00000 0.000001124373 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 166439 > 41420-57-9 > OC1=C(C=CC=C1)C(=O)C=CC=CC2=CC=CC=C2 > 069881c769b1edc8 $$$$ 166440 ROtclserve11150011372D 0 0.00000 0.000001124376 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 166440 > 30313-22-5 > CC1=CC=C(C=C1)C(=O)C=CC=CC2=CC=CC=C2 > a2e022eb3ffe1e33 $$$$ 166441 ROtclserve11150011372D 0 0.00000 0.000001124377 41 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M END > 166441 > 94473-23-1 > CCCCN(CCCC)CCCCO > 99db63185bb3c367 $$$$ 166442 ROtclserve11150011372D 0 0.00000 0.000001124385 25 25 0 0 0 0 0 0 0 0 2 V2000 6.9642 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -0.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5001 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 166442 > 91085-79-9 > [O-][N+](=O)C1=C(C=CC=C1)C(NC=O)NC=O > 6beda17d4f6df904 $$$$ 166443 ROtclserve11150011372D 0 0.00000 0.000001124410 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 166443 > 2642-20-8 > CCOC(=O)CC(=O)C1=CC=CC(=C1)S(F)(=O)=O > 4df9500b69049bca $$$$ 166444 ROtclserve11150011372D 0 0.00000 0.000001124418 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 166444 > 76552-45-9 > COC(=O)CC(=O)C1=CC=C(C=C1)S(F)(=O)=O > 17d7b7c526afe0f3 $$$$ 166445 ROtclserve11150011372D 0 0.00000 0.000001124443 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8090 0.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 3.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 3.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 2.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -0.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -4.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -4.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.6082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 2.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 1.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 3.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7419 4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 2.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 166445 > 39200-98-1 > O=C(NCC1=CC=CO1)NCC2=CC=CO2 > 7813904067866254 $$$$ 166446 ROtclserve11150011372D 0 0.00000 0.000001124468 39 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > 166446 > 19780-31-5 > CCCC[CH](CC)CC[CH](O)CC > 1acbf7657bd8d964 $$$$ 166447 ROtclserve11150011372D 0 0.00000 0.000001124470 32 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > 166447 > 21989-29-7 > CCC(CC)COCCCN > 3c88f7cedaa82338 $$$$ 166448 ROtclserve11150011372D 0 0.00000 0.000001124472 50 49 0 0 0 0 0 0 0 0 1 V2000 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 M END > 166448 > 7617-74-5 > CCCCCCCCCCCCOCCCN > 9539b0317e2a89ab $$$$ 166449 ROtclserve11150011372D 0 0.00000 0.000001124473 14 13 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > 166449 > 594-37-6 > CC(C)(Cl)CCl > d86fb1ed920ea032 $$$$ 166450 ROtclserve11150011372D 0 0.00000 0.000001124476 34 34 0 0 0 0 0 0 0 0 1 V2000 2.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 166450 > 775-93-9 > CCC(C)(CC)C1=CC(=C(O)C=C1)C > 07d64fc4cb481290 $$$$ 166451 ROtclserve11150011372D 0 0.00000 0.000001124483 24 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.4510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 166451 > 1754-74-1 > CC(C)(Cl)CC1=CC=CC=C1 > 58c377ada6e98333 $$$$ 166452 ROtclserve11150011372D 0 0.00000 0.000001124492 39 40 0 0 0 0 0 0 0 0 1 V2000 3.2321 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 166452 > 4116-02-3 > CC(C)(CC1=CC=C(F)C=C1)NCC2=CC=CC=C2 > 274f932795085c23 $$$$ 166453 ROtclserve11150011372D 0 0.00000 0.000001124517 35 35 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 166453 > 21552-58-9 > CCOC(=O)NC(C)(C)CC1=CC=CC=C1 > 6ec2c8bc57dbdced $$$$ 166454 ROtclserve11150011372D 0 0.00000 0.000001124522 74 77 0 0 0 0 0 0 0 0 2 V2000 7.2641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6660 -7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 3.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 4.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 6.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 6.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -6.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -6.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -4.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 23 28 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 22 33 1 0 0 0 0 2 11 1 0 0 0 0 4 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M CHG 2 11 1 23 1 M END > 166454 > 522-51-0 > CC1=CC(=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]3=C4C=CC=CC4=C(N)C=C3C)N > a2444b719233ffd2 $$$$ 166455 ROtclserve11150011372D 0 0.00000 0.000001124538 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 166455 > 4274-03-7 > COC1=C(N)C=C(Cl)C=C1 > ea4232709dd41a7c $$$$ 166456 ROtclserve11150011372D 0 0.00000 0.000001124539 17 16 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M CHG 2 4 1 6 -1 M END > 166456 > 870-35-9 > C[Sn](C)(C)O[N+]([O-])=O > d94036431ceecd3d $$$$ 166457 ROtclserve11150011372D 0 0.00000 0.000001124546 10 9 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 166457 > 360-52-1 > FC(F)C(=O)C(F)F > 1def8877d0333399 $$$$ 166458 ROtclserve11150011372D 0 0.00000 0.000001124558 146145 0 0 0 0 0 0 0 0 1 V2000 21.9186 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5070 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7750 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0429 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1769 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3109 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4449 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3731 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2391 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1051 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9711 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8372 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7032 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5692 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4352 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1085 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9056 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0395 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2425 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3765 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1735 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3075 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5104 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.6444 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4415 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5754 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7784 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9124 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7094 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.8434 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0463 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1803 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9774 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1113 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3143 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.4483 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2453 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3793 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5822 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7162 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5133 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7716 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9745 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.8406 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.6376 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.5036 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.7066 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.5726 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3697 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.2357 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.4386 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.3047 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.1017 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.9677 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.1707 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.1252 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.9722 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.7452 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 3 53 1 0 0 0 0 3 54 1 0 0 0 0 4 55 1 0 0 0 0 4 56 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 73 1 0 0 0 0 15 74 1 0 0 0 0 16 75 1 0 0 0 0 16 76 1 0 0 0 0 17 77 1 0 0 0 0 17 78 1 0 0 0 0 18 79 1 0 0 0 0 18 80 1 0 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 20 83 1 0 0 0 0 20 84 1 0 0 0 0 21 85 1 0 0 0 0 21 86 1 0 0 0 0 22 87 1 0 0 0 0 22 88 1 0 0 0 0 23 89 1 0 0 0 0 23 90 1 0 0 0 0 24 91 1 0 0 0 0 24 92 1 0 0 0 0 25 93 1 0 0 0 0 25 94 1 0 0 0 0 26 95 1 0 0 0 0 26 96 1 0 0 0 0 27 97 1 0 0 0 0 27 98 1 0 0 0 0 28 99 1 0 0 0 0 28100 1 0 0 0 0 28101 1 0 0 0 0 31102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 0 0 0 0 32105 1 0 0 0 0 33106 1 0 0 0 0 33107 1 0 0 0 0 34108 1 0 0 0 0 34109 1 0 0 0 0 35110 1 0 0 0 0 35111 1 0 0 0 0 36112 1 0 0 0 0 36113 1 0 0 0 0 37114 1 0 0 0 0 37115 1 0 0 0 0 38116 1 0 0 0 0 38117 1 0 0 0 0 39118 1 0 0 0 0 39119 1 0 0 0 0 40120 1 0 0 0 0 40121 1 0 0 0 0 41122 1 0 0 0 0 41123 1 0 0 0 0 42124 1 0 0 0 0 42125 1 0 0 0 0 43126 1 0 0 0 0 43127 1 0 0 0 0 44128 1 0 0 0 0 44129 1 0 0 0 0 45130 1 0 0 0 0 45131 1 0 0 0 0 46132 1 0 0 0 0 46133 1 0 0 0 0 47134 1 0 0 0 0 47135 1 0 0 0 0 48136 1 0 0 0 0 48137 1 0 0 0 0 49138 1 0 0 0 0 49139 1 0 0 0 0 50140 1 0 0 0 0 50141 1 0 0 0 0 51142 1 0 0 0 0 51143 1 0 0 0 0 52144 1 0 0 0 0 52145 1 0 0 0 0 52146 1 0 0 0 0 M END > 166458 > 13475-47-3 > CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCCCCCCCC > 568f1554bb59edbc $$$$ 166459 ROtclserve11150011372D 0 0.00000 0.000001124559 19 19 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 166459 > 4039-98-9 > CN(C)C1=NC(=NC=N1)N > e5198045efb99509 $$$$ 166460 ROtclserve11150011372D 0 0.00000 0.000001124560 21 20 0 0 0 0 0 0 0 0 2 V2000 4.2321 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4821 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4821 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6951 -2.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 M CHG 4 8 1 10 -1 11 1 13 -1 M END > 166460 > 5917-69-1 > CC(=O)OCC(C)([N+]([O-])=O)[N+]([O-])=O > 69ea5ca27cea8e48 $$$$ 166461 ROtclserve11150011372D 0 0.00000 0.000001124564 24 23 0 0 0 0 0 0 0 0 2 V2000 4.2321 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9151 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6951 -2.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -2.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 1.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 2.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 M CHG 4 9 1 11 -1 12 1 14 -1 M END > 166461 > CCC(=O)OCC(C)([N+]([O-])=O)[N+]([O-])=O > bbcc7eace3d39ec9 $$$$ 166462 ROtclserve11150011372D 0 0.00000 0.000001124570 22 21 0 0 0 0 0 0 0 0 2 V2000 4.2321 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9151 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6951 -2.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -2.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M CHG 4 9 1 11 -1 12 1 14 -1 M END > 166462 > 17977-09-2 > CC(COC(=O)C=C)([N+]([O-])=O)[N+]([O-])=O > 436e9000ef37cbe0 $$$$ 166463 ROtclserve11150011372D 0 0.00000 0.000001124574 31 32 0 0 0 0 0 0 0 0 1 V2000 10.7282 1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 0.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2663 0.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 1.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 166463 > 63463-15-0 > CCOC(=O)C1=C(O)C2=C(C=C(OC)C=C2)N=C1 > a0833fc5cd394bd8 $$$$ 166464 ROtclserve11150011372D 0 0.00000 0.000001124586 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166464 > 27978-30-9 > CSC1=CC=C(NC(=O)CCl)C=C1 > 1734adf71d72a2ca $$$$ 166465 ROtclserve11150011372D 0 0.00000 0.000001124597 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 166465 > 16735-19-6 > C[CH](N)C(=O)C1=CC=CC=C1 > e6c60a10e6ce8c3c $$$$ 166466 ROtclserve11150011372D 0 0.00000 0.000001124601 27 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 166466 > 2027-17-0 > CC(C)C1=CC2=C(C=CC=C2)C=C1 > 27d7368c24b95a6d $$$$ 166467 ROtclserve11150011372D 0 0.00000 0.000001124607 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -1.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 -0.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -1.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 -2.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 -2.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7443 -2.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 166467 > 24157-81-1 > CC(C)C1=CC=C2C=C(C=CC2=C1)C(C)C > f0b696530ac94063 $$$$ 166468 ROtclserve11150011372D 0 0.00000 0.000001124614 28 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 166468 > 51209-71-3 > ClC1=CC=C(C=C1)N=CC2=CC3=C(OCO3)C=C2 > aea3636158916cdb $$$$ 166469 ROtclserve11150011372D 0 0.00000 0.000001124616 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166469 > 15286-50-7 > ClC1=CC=C(C=C1)N=CC=CC2=CC=CC=C2 > 84e5f7f1b092f724 $$$$ 166470 ROtclserve11150011372D 0 0.00000 0.000001124620 39 40 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 10 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 166470 > 19132-98-0 > CN(C)C1=CC=C(C=CC(=O)C2=CC=C(C)C=C2)C=C1 > d9a956ddde736eac $$$$ 166471 ROtclserve11150011372D 0 0.00000 0.000001124623 40 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 166471 > 92671-72-2 > CCC(CC)[CH](O)C[CH](O)CC(C)C > fcb51f376ff27042 $$$$ 166472 ROtclserve11150011372D 0 0.00000 0.000001124625 40 39 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 166472 > CCCC[CH](CC)[CH](O)C[CH](O)CC > 61d11fcf79e2ad12 $$$$ 166473 ROtclserve11150011372D 0 0.00000 0.000001124627 50 50 0 0 0 0 0 0 0 0 1 V2000 5.9641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > 166473 > 4187-58-0 > CCC[CH]1[CH](CC)C[CH](CC)[CH](O)[C]1(CC)CO > 6725431ce9e648b8 $$$$ 166474 ROtclserve11150011372D 0 0.00000 0.000001124630 40 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 166474 > 55109-62-1 > CCCCC[CH](O)[CH](CO)CCCC > e813d6633f963590 $$$$ 166475 ROtclserve11150011372D 0 0.00000 0.000001124631 25 25 0 0 0 0 0 0 0 0 2 V2000 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 166475 > 36847-89-9 > OC(=O)C=CC(=O)NC1=C(C=CC=C1)[N+]([O-])=O > 4dab022ea3aef7b3 $$$$ 166476 ROtclserve11150011372D 0 0.00000 0.000001124636 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 166476 > 37904-03-3 > CC1=CC=C(NC(=O)C=CC(O)=O)C=C1 > b5e0eda68359027c $$$$ 166477 ROtclserve11150011372D 0 0.00000 0.000001124638 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 166477 > 54012-55-4 > CC1=CC=CC(=C1)NC(=O)C=CC(O)=O > 5a0c46f227109b3b $$$$ 166478 ROtclserve11150011372D 0 0.00000 0.000001124642 42 41 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 166478 > 36848-00-7 > OC(=O)C=CC(=O)NCCCCCCNC(=O)C=CC(O)=O > c2d0973458d8397a $$$$ 166479 ROtclserve11150011372D 0 0.00000 0.000001124656 26 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 166479 > OC(=O)C=CC(=O)NCC1=CC=CC=C1 > 45265c10b42d93d9 $$$$ 166480 ROtclserve11150011372D 0 0.00000 0.000001124670 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 166480 > OC(=O)C=CC(=O)NC1=CC=C(Cl)C=C1 > 15bd02fe0e63b476 $$$$ 166481 ROtclserve11150011372D 0 0.00000 0.000001124671 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 166481 > 36847-87-7 > OC(=O)C=CC(=O)NC1=C(Cl)C=CC=C1 > 71761f368a91e77c $$$$ 166482 ROtclserve11150011372D 0 0.00000 0.000001124673 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 166482 > OC(=O)C=CC(=O)NC1=C2C=CC=CC2=CC=C1 > b2a3e365d21911b1 $$$$ 166483 ROtclserve11150011372D 0 0.00000 0.000001124675 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 166483 > 42829-13-0 > OC(=O)C=CC(=O)NCC=C > d03e5dbd073751de $$$$ 166484 ROtclserve11150011372D 0 0.00000 0.000001124690 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 166484 > 24564-83-8 > OC(=O)C=CC(=O)NC1CCCCC1 > 2cc9134084f41cac $$$$ 166485 ROtclserve11150011372D 0 0.00000 0.000001124695 22 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 166485 > CC(C)NC(=O)C=CC(O)=O > a99135c3aca43fda $$$$ 166486 ROtclserve11150011372D 0 0.00000 0.000001124703 25 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 166486 > 45019-30-5 > CCCCNC(=O)C=CC(O)=O > 8a447fd932473ca8 $$$$ 166487 ROtclserve11150011372D 0 0.00000 0.000001124728 26 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > 166487 > 71172-58-2 > CC[CH](C)CNCCO > 63031c40a3cc8571 $$$$ 166488 ROtclserve11150011372D 0 0.00000 0.000001124753 46 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END > 166488 > 3083-10-1 > CN(C)CCN(C)CCN(C)CCN(C)C > 3a1da4334591644b $$$$ 166489 ROtclserve11150011372D 0 0.00000 0.000001124761 37 38 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 15 1 21 -1 M END > 166489 > 27861-33-2 > CC(=O)NC1=CC=C(C=CC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1 > d2384441b867665a $$$$ 166490 ROtclserve11150011372D 0 0.00000 0.000001124765 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 166490 > 58285-74-8 > COC1=CC(=CC=C1O)C=NC2=CC=C(Cl)C=C2 > 71f1fe2f13afab9c $$$$ 166491 ROtclserve11150011372D 0 0.00000 0.000001124767 41 43 0 0 0 0 0 0 0 0 2 V2000 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 2 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 4 2 1 14 1 16 -1 27 -1 M END > 166491 > [O-][N+](=O)C1=CC=C(NC(=NC2=CC=C(C=C2)[N+]([O-])=O)C3=CC=CC=C3)C=C1 > be1bd95c832f29de $$$$ 166492 ROtclserve11150011372D 0 0.00000 0.000001124768 46 49 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 7 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 166492 > C1CCN(CC1)[CH](C2=CC=CC=C2)C3=C4C=CC=CC4=CC=C3 > 134fa42e58657c71 $$$$ 166493 ROtclserve11150011372D 0 0.00000 0.000001124783 31 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 166493 > CC1=CC=C(OCCNCCO)C=C1 > 66bd67c5c2a10aee $$$$ 166494 ROtclserve11150011372D 0 0.00000 0.000001124791 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 166494 > 17099-07-9 > ClC1=CC=C(C=C1)N=CC2=C(Cl)C=CC=C2 > b2ee2a1af051bc1a $$$$ 166495 ROtclserve11150011372D 0 0.00000 0.000001124792 24 23 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 166495 > 623-96-1 > CCCOC(=O)OCCC > 24071d76384005d1 $$$$ 166496 ROtclserve11150011372D 0 0.00000 0.000001124801 29 29 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 4 8 1 11 -1 15 1 17 -1 M END > 166496 > 1420-07-1 > CC(C)(C)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O > 89d00cb26caac77a $$$$ 166497 ROtclserve11150011372D 0 0.00000 0.000001124803 62 65 0 0 0 0 0 0 0 0 1 V2000 9.1251 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2591 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4831 -0.9575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4908 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5396 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.0064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3605 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -2.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -3.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -1.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -2.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -1.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4884 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9672 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2327 2.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 M END > 166497 > 2394-44-7 > CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](C(C)=O)[C]4(C)CC[CH]23)C1 > 73fb11ff04e500aa $$$$ 166498 ROtclserve11150011372D 0 0.00000 0.000001124826 34 36 0 0 0 0 0 0 0 0 2 V2000 5.4921 -2.4055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.4055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.4055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 0.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 4.5965 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6276 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 5.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 4.7010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6222 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 2.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -4.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 0.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 2.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 4.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 23 24 1 0 0 0 0 12 24 1 0 0 0 0 10 23 1 0 0 0 0 23 25 2 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 13 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 M CHG 2 15 1 20 -1 M END > 166498 > 34320-82-6 > [O-][N+](=O)C1=CC=C(NC2=NN(C(=O)C2)C3=C(Cl)C=C(Cl)C=C3Cl)C=C1 > eb4fe9667ad708e4 $$$$ 166499 ROtclserve11150011372D 0 0.00000 0.000001124829 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 166499 > 15485-22-0 > COC1=CC=C(C=C1)C=NC2=CC=C(Cl)C=C2 > 0e4c0fc0b92ec816 $$$$ 166500 ROtclserve11150011372D 0 0.00000 0.000001124831 60 63 0 0 0 0 0 0 0 0 1 V2000 9.1251 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1251 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4831 -0.9575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4908 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5396 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.0064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3605 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -2.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -3.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -1.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -2.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -1.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2750 0.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4884 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9672 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2327 2.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 166500 > 1169-20-6 > CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4C(C)=O)C1 > 143e28a53b7b1962 $$$$ 166501 ROtclserve11150011372D 0 0.00000 0.00000122710 1922-48-1 57 61 0 0 0 0 0 0 0 0 1 V2000 2.9132 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 0.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -2.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 -0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9356 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9356 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 2.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -0.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -1.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -3.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -3.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -3.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -2.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -0.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 -1.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 0.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 0.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7311 -0.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 1.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 -0.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 -1.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5275 -1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 1.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 1.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 0.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 2.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4524 1.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1446 0.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 0.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3854 2.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 2.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7973 2.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 14 15 1 0 0 0 0 18 20 2 0 0 0 0 23 24 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 166501 > 1922-48-1 > CC(=O)C12OC1(C)CC3C4CC=C5CC(O)CCC5(C)C4CCC23C > 06d315b130129c4d $$$$ 166502 ROtclserve11150011372D 0 0.00000 0.000001124843 69 72 0 0 0 0 0 0 0 0 1 V2000 6.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1900 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8100 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6200 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8100 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1900 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > 166502 > 4196-86-5 > O=C(OCC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)C4=CC=CC=C4 > c05569d10b6775a9 $$$$ 166503 ROtclserve11150011372D 0 0.00000 0.000001124846 48 49 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 166503 > 120-56-9 > O=C(OCCOCCOCCOC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > d00cd33d7becbd3c $$$$ 166504 ROtclserve11150011372D 0 0.00000 0.000001124857 43 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 166504 > 4196-89-8 > CC(C)(COC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2 > 85811d545c82ca1c $$$$ 166505 ROtclserve11150011372D 0 0.00000 0.000001124867 56 58 0 0 0 0 0 0 0 0 1 V2000 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 166505 > 4196-87-6 > CC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3 > 5cd7bdaf9ac92d8d $$$$ 166506 ROtclserve11150011372D 0 0.00000 0.000001124880 34 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 166506 > 3077-13-2 > C[CH](O)CN(C[CH](C)O)C1=CC=CC=C1 > aa1bbe33e49c275b $$$$ 166507 ROtclserve11150011372D 0 0.00000 0.000001124905 35 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 M END > 166507 > 7492-70-8 > CCCCOC(=O)[CH](C)OC(=O)CCC > 0b1069b38adcceab $$$$ 166508 ROtclserve11150011372D 0 0.00000 0.000001124917 40 42 0 0 0 0 0 0 0 0 1 V2000 4.4495 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -0.8619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1225 -0.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 0.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1134 1.3628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6356 3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.3288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8813 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9453 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 -0.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -0.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -1.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -0.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 3.8437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0225 3.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7524 2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 1.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7955 1.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4162 2.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7333 0.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5366 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -2.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -0.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 166508 > C[CH](CC1=CC=CC=C1)N[CH]2C[CH]3CC[CH]2C3 > 2f7c64d32952e349 $$$$ 166509 ROtclserve11150011372D 0 0.00000 0.000001124930 34 34 0 0 0 0 0 0 0 0 1 V2000 2.2218 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.1739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9538 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 -1.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -3.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 0.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 0.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 0.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 0.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 3.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -2.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 M END > 166509 > CCCC[CH](CC)[CH]1O[CH](C)C(=O)O1 > fe47bc12ff60d2b0 $$$$ 166510 ROtclserve11150011372D 0 0.00000 0.000001124955 22 22 0 0 0 0 0 0 0 0 1 V2000 3.9538 2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 -0.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 2.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -1.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M END > 166510 > 14548-91-5 > CCC[CH]1O[CH](C)C(=O)O1 > a2d775d48ff58066 $$$$ 166511 ROtclserve11150011372D 0 0.00000 0.000001124980 20 19 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M CHG 1 3 1 M END > 166511 > 107-43-7 > C[N+](C)(C)CC(O)=O > 329f6654680d60b9 $$$$ 166512 ROtclserve11150011372D 0 0.00000 0.00000122721 999-99-9 60 60 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3082 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5482 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 22 25 1 0 0 0 0 27 28 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 166512 > 999-99-9 > CCC(C)C(C(=O)OC1CCN(C)CC1)C2=CC=CC=C2.OC(=O)C=CC(O)=O > 466f7e38f7b06124 $$$$ 166513 ROtclserve11150011372D 0 0.00000 0.000001124992 39 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 M END > 166513 > 7560-83-0 > CN(C1CCCCC1)C2CCCCC2 > 6469d2dfe6bf18ae $$$$ 166514 ROtclserve11150011372D 0 0.00000 0.000001124995 58 61 0 0 0 0 0 0 0 0 1 V2000 4.0981 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -1.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7181 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 2 25 1 0 0 0 0 2 17 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 166514 > O=P(OCC1=CC=CC=C1)(OCC2=CC=CC=C2)[CH](NC3=CC=CC=C3)C4=CC=CC=C4 > 1826a34015b8efcb $$$$ 166515 ROtclserve11150011372D 0 0.00000 0.000001125020 36 38 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 0.7487 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9705 0.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2973 1.6884 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 6 2 1 16 1 19 -1 23 1 25 -1 26 -1 M END > 166515 > [O-][N+](=O)C1=CC(=C(NC2=C3C=CC=CC3=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O > 3574508a2c884457 $$$$ 166516 ROtclserve11150011372D 0 0.00000 0.000001125024 31 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 166516 > CC1=C(C=CC=C1)N=CC2=CC3=C(OCO3)C=C2 > b6016ff1c85833e0 $$$$ 166517 ROtclserve11150011372D 0 0.00000 0.000001125029 32 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 166517 > CSC1=CC=C(C=C1)N=CC2=CC3=C(OCO3)C=C2 > 554d38c8201b0457 $$$$ 166518 ROtclserve11150011372D 0 0.00000 0.000001125033 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166518 > 70740-17-9 > CC1=C(C=CC=C1Cl)N=CC2=C(O)C=CC=C2 > 3e3080e1d31b9a24 $$$$ 166519 ROtclserve11150011372D 0 0.00000 0.000001125034 31 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 166519 > 10573-35-0 > CC(C)CCCCCOC=C > 7ea3f554f7857cab $$$$ 166520 ROtclserve11150011372D 0 0.00000 0.000001125035 30 31 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6830 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 17 22 1 0 0 0 0 19 21 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 166520 > 4776-06-1 > OC1=C(C=C(Br)C=C1Br)C(=O)NC2=CC(=CC=C2)C(F)(F)F > c30b757a88c67c36 $$$$ 166521 ROtclserve11150011372D 0 0.00000 0.000001125043 34 35 0 0 0 0 0 0 0 0 2 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 4 2 1 18 1 20 -1 21 -1 M END > 166521 > CC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1C > 22a06994d39aa3e5 $$$$ 166522 ROtclserve11150011372D 0 0.00000 0.000001125048 34 35 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 M CHG 4 1 -1 2 1 19 1 21 -1 M END > 166522 > CC1=CC(=C(NC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)C > 717704808f5b3097 $$$$ 166523 ROtclserve11150011372D 0 0.00000 0.000001125052 55 55 0 0 0 0 0 0 0 0 1 V2000 8.8805 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8805 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0145 3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0145 2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 1.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 0.8965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3395 0.3087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3884 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 1.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 -2.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -0.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2864 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 -4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -1.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 -0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.3087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2970 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -0.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 1.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 5.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 5.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 3.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 3.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 0.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 0.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -2.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -3.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 -4.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -4.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -5.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -1.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2549 -0.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 -0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7577 -0.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4259 0.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2170 -1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0913 0.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3117 0.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 8 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 166523 > C=CCOC(=O)[CH]1C[CH]([CH]([CH]1C(=O)OCC=C)C(=O)OCC=C)C(=O)OCC=C > 91e8052c78908389 $$$$ 166524 ROtclserve11150011372D 0 0.00000 0.000001125073 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166524 > 40550-18-3 > OC(=O)CC[CH]1CCC(=O)OC1=O > 35c75a9d1b00fe13 $$$$ 166525 ROtclserve11150011372D 0 0.00000 0.000001125098 25 26 0 0 0 0 0 0 0 0 1 V2000 8.4939 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0309 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 166525 > CCN1CC2=CC=C(O)C=C2C1 > b0974f8644b640ca $$$$ 166526 ROtclserve11150011372D 0 0.00000 0.000001125101 18 18 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166526 > 2666-76-4 > CC1=C(C=CC(=C1)O)[N+]([O-])=O > c85fa546a047a615 $$$$ 166527 ROtclserve11150011372D 0 0.00000 0.000001125103 32 34 0 0 0 0 0 0 0 0 1 V2000 4.9889 0.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2297 2.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 3.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 3.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 2.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 1.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 3.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 3.6881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 2.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 15 2 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 166527 > CSC1=NC=NC2=C1N=CN2NC(=O)[CH]3CCC(=O)N3 > c6078353145f395d $$$$ 166528 ROtclserve11150011372D 0 0.00000 0.000001125126 36 38 0 0 0 0 0 0 0 0 1 V2000 8.5458 3.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.9122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2566 1.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6103 2.4998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6318 2.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1565 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 2.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 3.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 3.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 2.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 1.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 1.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 4.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 14 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 166528 > 57464-43-4 > CSC1=C2N=CN(N=C[CH]3O[CH](C)OC[CH]3O)C2=NC=N1 > 056e506e350ad000 $$$$ 166529 ROtclserve11150011372D 0 0.00000 0.000001125151 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4921 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.3261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5691 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 166529 > 7149-65-7 > CCOC(=O)[CH]1CCC(=O)N1 > 8148dee2255c946e $$$$ 166530 ROtclserve11150011372D 0 0.00000 0.000001125174 19 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -1.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 8 9 2 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 166530 > 51934-16-8 > CC1=NC2=C(S)N=CN=C2NN1 > 8f1a4cb20bf1f843 $$$$ 166531 ROtclserve11150011372D 0 0.00000 0.000001125175 38 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4525 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 -1.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 1.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 0.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 0.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8562 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -2.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -1.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 1 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 166531 > 51471-54-6 > CN(CC1=NC2=C(S)N=C(N)N=C2N=C1)C3=CC=C(C=C3)C(O)=O > 8b7f8f4aae812837 $$$$ 166532 ROtclserve11150011372D 0 0.00000 0.00000122741 999-99-9 87 88 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 3.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4583 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3301 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1904 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0583 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1865 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9224 1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0506 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9186 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7826 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6506 0.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7788 -1.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5147 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5108 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3826 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3749 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2467 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3865 1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3711 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1147 0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2352 -3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5031 -3.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9788 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2313 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0954 -4.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 0.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 4.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 4.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1300 3.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0580 1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8550 1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 4.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 3.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 2.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9501 2.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3325 3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7101 3.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0607 2.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6484 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4605 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0482 -0.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6530 1.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9766 -0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9007 -0.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2965 -1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9851 -1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5892 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5150 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7180 0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6667 -0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5145 -0.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2908 0.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6211 -3.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0170 -4.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7833 -5.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6311 -4.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4075 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 28 29 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 13 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 31 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 M END > 166532 > 999-99-9 > CCOCC.CCOC(=O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC2=NC3=C(O)N=C(NC(C)=O)C=C3N=C2)C(=O)OCC > f2f976672b510a1c $$$$ 166533 ROtclserve11150011372D 0 0.00000 0.000001125191 33 34 0 0 0 0 0 0 0 0 2 V2000 8.0622 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166533 > 51471-47-7 > CC(=O)NC1=NC(=C(C(=N1)Cl)[N+]([O-])=O)SCC2=CC=CC=C2 > 243b398e0aa8ce59 $$$$ 166534 ROtclserve11150011372D 0 0.00000 0.000001125196 40 42 0 0 0 0 0 0 0 0 1 V2000 6.4103 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6726 -0.0676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4806 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 0.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.2431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6743 0.9324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 2.9366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4499 4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -0.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 0.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0474 -0.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 1.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 0.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 2.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 1.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 4.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 5.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 5.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 4.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 3.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 166534 > 53458-25-6 > CCSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(N)N=C23 > f25b1e616b45be01 $$$$ 166535 ROtclserve11150011372D 0 0.00000 0.000001125221 38 40 0 0 0 0 0 0 0 0 1 V2000 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0009 1.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 1.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5072 2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 3.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 166535 > 53458-20-1 > CCSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(Cl)N=C23 > 073fe1a07b07d2ed $$$$ 166536 ROtclserve11150011372D 0 0.00000 0.000001125246 35 37 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8387 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 2.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 3.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 166536 > 53458-31-4 > CSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=CN=C23 > 216dfa07f017e575 $$$$ 166537 ROtclserve11150011372D 0 0.00000 0.000001125271 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5443 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2686 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8578 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3412 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7047 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8434 2.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 3.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 166537 > 53458-30-3 > CSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=C(Cl)N=C23 > 25768b5555725827 $$$$ 166538 ROtclserve11150011372D 0 0.00000 0.000001125296 26 27 0 0 0 0 0 0 0 0 1 V2000 3.4781 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 0.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 -3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 3.1172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -0.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -1.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 -1.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -2.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -3.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -3.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -3.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 -2.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 0.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 2.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 166538 > CCCCN1C=NC(=S)C2=C1N=CN2 > e4636c831cebc58c $$$$ 166539 ROtclserve11150011372D 0 0.00000 0.000001125314 28 29 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 1 6 1 M END > 166539 > CCCC[N+]1=C2N=CNC2=C(N)N=C1 > 66dde2e3543c448f $$$$ 166540 ROtclserve11150011372D 0 0.00000 0.000001125334 35 37 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8387 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 2.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 3.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 166540 > 53458-29-0 > CSC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)N=CN=C23 > 216dfa07f017e575 $$$$ 166541 ROtclserve11150011372D 0 0.00000 0.000001125359 30 32 0 0 0 0 0 0 0 0 1 V2000 7.2622 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 0.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 1.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 166541 > 51934-19-1 > CC1=NC2=C(SCC3=CC=CC=C3)N=CN=C2N=N1 > dcd88a6c785baad0 $$$$ 166542 ROtclserve11150011372D 0 0.00000 0.000001125368 32 34 0 0 0 0 0 0 0 0 1 V2000 7.2622 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.7674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 0.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 1.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 166542 > 51934-17-9 > CC1=NC2=C(SCC3=CC=CC=C3)N=CN=C2NN1 > c806b31d36540a21 $$$$ 166543 ROtclserve11150011372D 0 0.00000 0.000001125375 22 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 1.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 1.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 166543 > CNC1=NC(=C2N(C)C=NC2=N1)O > 11a937e03c2de094 $$$$ 166545 ROtclserve11150011372D 0 0.00000 0.000001125377 14 14 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 166545 > 53338-47-9 > NC1=NC(=C(F)N=C1N)F > 9c0a552d286dcfda $$$$ 166546 ROtclserve11150011372D 0 0.00000 0.000001125378 10 10 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 3 10 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > 166546 > 23987-37-3 > BrC1=C(Br)N=C(Br)C(=N1)Br > 233eaff506829def $$$$ 166547 ROtclserve11150011372D 0 0.00000 0.000001125379 20 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0454 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -0.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 0.5809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 -0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -0.9580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8143 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 1.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.9026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -2.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -2.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 -0.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -2.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 -2.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 166547 > 58885-19-1 > ClC1=NC2=C(N=C1Cl)N3CCCC3=N2 > 77aaf5a1c2ab5b75 $$$$ 166548 ROtclserve11150011372D 0 0.00000 0.000001125380 18 19 0 0 0 0 0 0 0 0 1 V2000 8.9939 -0.1276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.1276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.8724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.9324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 16 17 3 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 166548 > FC(F)(F)C1=NC2=NC(=C(N=C2N1)C#N)C#N > 2511dae867f086a2 $$$$ 166549 ROtclserve11150011372D 0 0.00000 0.000001125383 40 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 11 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 166549 > 61137-49-3 > CC(=O)OCC1CCC(CC1)NC(=O)N(CCCl)N=O > 2faaefe2624e7650 $$$$ 166550 ROtclserve11150011372D 0 0.00000 0.000001125395 24 24 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4580 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0670 -1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 166550 > NC1=CC(=C2N=NNC2=N1)N.OS(O)(=O)=O > 1f3bc400f65aa627 $$$$ 166551 ROtclserve11150011372D 0 0.00000 0.000001125396 53 54 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5803 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7703 1.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7685 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8169 -0.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2305 0.8061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2305 0.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2160 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3032 2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4931 1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2004 3.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 1.6141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5124 2.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8754 4.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1606 3.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5063 -0.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 -2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -4.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 -3.7592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -2.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5063 -2.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0899 -1.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9279 2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 2.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3222 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2044 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9481 0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 1.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9628 1.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7820 1.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4692 2.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4654 4.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6848 4.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 4.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -3.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 -4.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 -4.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 -0.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 15 17 2 0 0 0 0 7 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 2 0 0 0 0 23 33 1 0 0 0 0 12 34 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 166551 > CSC1=NC=NC2=C1N=NN2[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH]3OC(C)=O.ClC(Cl)Cl > 58b05a3f84feb8ee $$$$ 166552 ROtclserve11150011372D 0 0.00000 0.000001125397 26 26 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0084 -1.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5920 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0084 0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2010 -1.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 10 13 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M CHG 2 10 -1 13 1 M END > 166552 > CCO.NC1=CC(=C2N=NNC2=N1)N=[N+]=[N-] > b5961cb1189d4aca $$$$ 166553 ROtclserve11150011372D 0 0.00000 0.000001125398 23 24 0 0 0 0 0 0 0 0 1 V2000 4.6206 1.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -1.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 0.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0982 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -1.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 0.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -0.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 -0.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 0.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 1.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166553 > CC(C)N1C=NC2=C(N=CN2)C1=S > 15d66dcd4ca71591 $$$$ 166554 ROtclserve11150011372D 0 0.00000 0.000001125403 23 24 0 0 0 0 0 0 0 0 1 V2000 4.6206 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 0.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 -1.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0982 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 0.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -1.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -0.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 -0.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 0.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 1.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166554 > CC(C)N1C=NC2=C(N=CN2)C1=O > 4c0f7a91303fb1da $$$$ 166555 ROtclserve11150011372D 0 0.00000 0.000001125409 24 24 0 0 0 0 0 0 0 0 2 V2000 6.2353 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.6048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 0.3733 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3122 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 166555 > 54828-09-0 > CC(C)NC(=O)C1=C(NC=N1)[N+]([O-])=O > 34494492a19d6aad $$$$ 166556 ROtclserve11150011372D 0 0.00000 0.000001125426 53 54 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3418 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5328 -0.3948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5817 -0.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.1052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5817 0.9142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2727 1.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9418 2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6328 3.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9417 -3.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 -2.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2373 -1.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9598 -2.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5328 0.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3418 1.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2553 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0644 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3599 -0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9939 0.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 0.9099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.1052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 -0.6996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9200 2.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9378 -1.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6136 -0.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4358 -1.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 0.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0201 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2225 3.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4412 4.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0432 3.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3251 -3.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8769 -4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5584 -3.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4358 1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4288 0.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5659 1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6999 1.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 3.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 2.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -0.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 15 17 2 0 0 0 0 7 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 25 32 1 0 0 0 0 23 33 1 0 0 0 0 32 33 2 0 0 0 0 12 34 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 166556 > CSC1=NC=NC2=NN(N=C12)[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH]3OC(C)=O.ClC(Cl)Cl > c5b468f41c0c0115 $$$$ 166557 ROtclserve11150011372D 0 0.00000 0.000001125427 16 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 166557 > 37436-96-7 > NC1=CC(=C2N=CNC2=N1)Cl > ef1d8c7eb0e49619 $$$$ 166558 ROtclserve11150011372D 0 0.00000 0.000001125428 42 44 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 2 2 1 25 -1 M END > 166558 > 6506-85-0 > NC1=CC(=C(C(=N1)N)[N+]([O-])=O)NC(C2=CC=CC=C2)C3=CC=CC=C3 > 73fd490af0de2922 $$$$ 166559 ROtclserve11150011372D 0 0.00000 0.000001125438 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 166559 > 37436-97-8 > NNC1=CC(=C2N=CNC2=N1)NN > 7fa9020a7410c4de $$$$ 166560 ROtclserve11150011372D 0 0.00000 0.000001125442 29 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1424 0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1424 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3460 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3350 -1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 19 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 M END > 166560 > CS(C)(=O)=O.NC1=C(Br)C(=C2N=CNC2=N1)N > 82901eb50e2ba26c $$$$ 166561 ROtclserve11150011372D 0 0.00000 0.000001125443 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 166561 > 37436-98-9 > NC1=CC(=C(N)C(=N1)N)NC(C2=CC=CC=C2)C3=CC=CC=C3 > b9f743e02e5c3ca3 $$$$ 166562 ROtclserve11150011372D 0 0.00000 0.000001125457 34 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.5334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.2218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 -0.7287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.5292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4843 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 1.0319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1346 1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8004 -0.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 0.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 1.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 1.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 166562 > 88852-57-7 > NC1=NC(=C2N=CN([CH]3C[CH](CO)[CH](O)[CH]3O)C2=N1)Cl > 0befd9fead6b2859 $$$$ 166563 ROtclserve11150011372D 0 0.00000 0.000001125482 24 25 0 0 0 0 0 0 0 0 1 V2000 4.7202 2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.1086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2887 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -0.8573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4659 -1.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 2.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 3.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 3.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 2.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 1.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -0.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -0.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 -0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -1.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -1.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -2.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 166563 > CC(C)=C1[CH]2CC[CH]1NN2 > 15de6cef4c1b72b3 $$$$ 166564 ROtclserve11150011372D 0 0.00000 0.000001125483 36 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -0.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -0.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -0.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2547 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 0.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9449 1.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 3.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -3.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -2.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -2.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 -0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -1.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8460 -0.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 0.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 0.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4819 3.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 4.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 3.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 3.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 2.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -3.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -4.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -3.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 166564 > 66322-83-6 > COC(=O)N1[CH]2CC[CH](N1C(=O)OC)C2=C(C)C > 781117d98de773ef $$$$ 166565 ROtclserve11150011372D 0 0.00000 0.000001125490 52 53 0 0 0 0 0 0 0 0 1 V2000 4.8532 4.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 3.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.8428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4373 2.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 1.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 0.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 4.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 5.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -0.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 0.5263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0020 -1.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -5.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -4.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -0.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 2.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 2.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 5.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 6.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 5.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 3.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 3.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 3.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 2.7421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 0.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 0.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -1.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -3.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -5.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -6.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -5.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -3.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 0.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 1.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -0.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 0.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 -1.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -1.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 5 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 12 23 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 166565 > COC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)OCC2=CC=CC=C2)C(C)C > 6c46a68ed2a966f2 $$$$ 166566 ROtclserve11150011372D 0 0.00000 0.000001125514 40 41 0 0 0 0 0 0 0 0 1 V2000 7.6291 -1.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4677 -0.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 0.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5265 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 -1.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 0.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1328 1.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2090 -1.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1492 -2.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -0.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 0.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 1.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3491 2.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 0.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 1.4647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2332 1.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -1.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -1.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 0.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 -0.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 1.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 1.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 1.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 2.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 166566 > 60807-05-8 > CC(C)[C]1(O[C]2(O)CCCCCN2C1=O)C(=O)NN > e590d2ebd1cfb0f5 $$$$ 166567 ROtclserve11150011372D 0 0.00000 0.000001125537 27 26 0 0 0 0 0 0 0 0 1 V2000 5.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 1.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 0.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 166567 > 60807-06-9 > CC(C)C(O)(C(=O)NN)C(=O)NN > c3001d120123aa5a $$$$ 166568 ROtclserve11150011372D 0 0.00000 0.000001125562 20 20 0 0 0 0 0 0 0 0 1 V2000 3.0878 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 -1.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -1.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 166568 > S=C1NC[CH](COCC#C)O1 > cff2f61ac85bff8e $$$$ 166569 ROtclserve11150011372D 0 0.00000 0.000001125587 26 29 0 0 0 0 0 0 0 0 1 V2000 7.6577 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0741 -1.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 3.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0741 -3.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2777 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 3.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -3.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 166569 > 49808-20-0 > N1C=NC2=C(SSC3=C4N=CNC4=NC=N3)N=CN=C12 > 2241de93bb34a447 $$$$ 166570 ROtclserve11150011372D 0 0.00000 0.000001125593 16 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1276 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 M END > 166570 > 49808-19-7 > O[S](=O)C1=C2N=CNC2=NC=N1 > 688b1ef8650ca597 $$$$ 166571 ROtclserve11150011372D 0 0.00000 0.000001125598 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 166571 > 62827-82-1 > CC(=O)C1=CC=C(C=CC2=CC=C(Cl)C=C2)C=C1 > 3304730b8a9c2677 $$$$ 166572 ROtclserve11150011372D 0 0.00000 0.000001125602 31 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 11 14 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 166572 > ClC1=CC=C(C=C1)C=CC2=CC=C(C=C2)C(=O)CBr > cd11c5883e8d44de $$$$ 166573 ROtclserve11150011372D 0 0.00000 0.000001125608 22 22 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 1 3 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 166573 > COC1=CC(=CC(=C1)OC)C(Br)=O > 385b4af00ac01a13 $$$$ 166574 ROtclserve11150011372D 0 0.00000 0.000001125612 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.3184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -3.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 166574 > CC(=O)NC1=NC(=O)N(CC(=O)C2=CC=CS2)C=C1F > 42eb357fe157c61e $$$$ 166575 ROtclserve11150011372D 0 0.00000 0.000001125637 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 166575 > 84568-52-5 > CCN(CC)C(=O)CN1C=C(F)C(=O)NC1=O > d27d930c935e6d1f $$$$ 166576 ROtclserve11150011372D 0 0.00000 0.000001125640 59 61 0 0 0 0 0 0 0 0 1 V2000 7.5493 -6.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -5.8248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -6.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -4.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -5.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -4.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -3.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -2.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -0.2370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 4.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 3.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 2.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 6.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 5.7772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 5.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 0.7141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -0.2370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 -6.8617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 -6.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -5.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -4.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -3.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -4.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 -2.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -0.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 -1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -0.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -2.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 0.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 1.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 3.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 4.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 3.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 2.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 6.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 7.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 6.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 1.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 2.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 2.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 3.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 1 0 0 0 0 11 29 1 0 0 0 0 2 5 1 0 0 0 0 18 23 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 166576 > CS(=O)(=O)OCCN1CCC2(CC1)SSC3(CCN(CCOS(C)(=O)=O)CC3)S2 > 3c848ffd42d2f541 $$$$ 166577 ROtclserve11150011372D 0 0.00000 0.000001125665 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 166577 > CCN(CC)C(=O)CN1C=CC(=CC1=O)O > 024c68f11e8a8539 $$$$ 166578 ROtclserve11150011372D 0 0.00000 0.000001125669 24 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 166578 > 36161-48-5 > O=C(CN1C=CC(=O)NC1=O)C2=CC=CO2 > 34e9b24519366367 $$$$ 166579 ROtclserve11150011372D 0 0.00000 0.000001125694 24 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 166579 > O=C(CN1C=CC(=O)NC1=O)C2=CC=CS2 > 106f45904096424e $$$$ 166580 ROtclserve11150011372D 0 0.00000 0.000001125719 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -1.3865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -1.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -2.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 3.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4151 -1.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5892 -0.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 13 14 2 0 0 0 0 11 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166580 > CCOC(=O)C1=C2N=CNC(=O)N2N=C1 > 02e8acacb8d7105d $$$$ 166581 ROtclserve11150011372D 0 0.00000 0.000001125725 24 24 0 0 0 0 0 0 0 0 1 V2000 9.6517 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -0.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 0.9124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -1.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 -1.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0666 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 -0.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6175 0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -1.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 166581 > CCOC(=O)C1=C(N)N(N=C1)C(N)=S > 1101a1fb39a0d6b1 $$$$ 166582 ROtclserve11150011372D 0 0.00000 0.000001125741 18 18 0 0 0 0 0 0 0 0 1 V2000 5.3692 1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 1.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 166582 > CC1=NN(C(N)=O)C(=C1)N > 228c185d020c6262 $$$$ 166583 ROtclserve11150011372D 0 0.00000 0.000001125743 17 18 0 0 0 0 0 0 0 0 1 V2000 7.6279 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 -1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 166583 > 58885-15-7 > OCC1=NC2=C(N1)N=C(Cl)C(=N2)Cl > 396f730a7025972b $$$$ 166584 ROtclserve11150011372D 0 0.00000 0.000001125748 16 17 0 0 0 0 0 0 0 0 1 V2000 7.6279 -1.2437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 9 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 12 16 1 0 0 0 0 M END > 166584 > 58885-02-2 > ClCC1=NC2=C(N1)N=C(Cl)C(=N2)Cl > 4de81cfd43b1a1fa $$$$ 166585 ROtclserve11150011372D 0 0.00000 0.000001125753 16 17 0 0 0 0 0 0 0 0 1 V2000 8.1279 -0.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 13 16 1 0 0 0 0 M END > 166585 > 53338-44-6 > FC(F)(F)C1=NC2=NC(=C(Br)N=C2N1)Br > ff5a2ac94ddd3f8a $$$$ 166586 ROtclserve11150011372D 0 0.00000 0.000001125756 20 21 0 0 0 0 0 0 0 0 1 V2000 5.8550 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 2.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.9267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -1.1219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.1219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.1219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 0.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 M END > 166586 > FC(F)(F)C1=NC2=NC(=C(Cl)N=C2N1CC#N)Cl > fe650e89a7a18452 $$$$ 166587 ROtclserve11150011372D 0 0.00000 0.000001125766 40 42 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.6801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -1.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -2.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -2.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -2.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -3.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -3.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 15 17 1 0 0 0 0 10 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 166587 > 3727-98-8 > ClCCN(CCCl)C12CC3CC(CC(C3)C1)C2 > e64068029e2bc909 $$$$ 166588 ROtclserve11150011372D 0 0.00000 0.000001125770 53 53 0 0 0 0 0 0 0 0 1 V2000 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 M END > 166588 > 76094-26-3 > CCCCCCCCCCC[CH]1CCC[CH](C)N1 > 4b5cf781cbeede37 $$$$ 166589 ROtclserve11150011372D 0 0.00000 0.00000122797 12095-29-3 41 46 0 0 0 0 0 0 0 0 2 V2000 2.0000 -2.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -0.2500 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 0.2708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6138 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6458 0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -1.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -2.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -2.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 0.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 -0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 1.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4934 -3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -3.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 5 6 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M CHG 2 6 1 7 1 M END > 166589 > 12095-29-3 > O=C1C[N+]2=CC3=CC=CC=C3O[Fe]245(O1)OC(=O)C[N+]4=CC6=CC=CC=C6O5 > 180a2ef486c144b7 $$$$ 166590 ROtclserve11150011372D 0 0.00000 0.00000122798 999-99-9 31 34 0 0 0 0 0 0 0 0 3 V2000 6.8712 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.3149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 0.0059 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 5.5925 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.5937 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0227 -0.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -0.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 2.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -1.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4912 -0.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 0.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 2.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -0.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -0.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 1 8 1 M RAD 1 5 2 M END > 166590 > 999-99-9 > CC1N[Co]234(OC(=O)C[N+]2(CC(=O)O3)CC(=O)O4)OC1=O > 20bd8b1686c32a2a $$$$ 166592 ROtclserve11150011372D 0 0.00000 0.000001125779 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 166592 > N=C1NNC(=N)N1 > 85b24a92acbdbf37 $$$$ 166593 ROtclserve11150011372D 0 0.00000 0.000001125780 33 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 9 17 1 0 0 0 0 4 7 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 166593 > O[CH](CNCCCl)[CH](O)[CH](O)[CH](O)S(O)(=O)=O > ddbbc22ea5a7595e $$$$ 166594 ROtclserve11150011372D 0 0.00000 0.00000122801 999-99-9 41 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6766 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5368 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -0.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5252 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5254 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -2.2680 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5254 -2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4692 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4692 -1.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4578 1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0673 0.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0773 1.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0585 2.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9847 2.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5182 0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -0.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5182 -2.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0049 -0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -2.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 22 25 2 0 0 0 0 17 19 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 166594 > 999-99-9 > OC(=O)C=CC(O)=O.C=CCN1C2=C(SC3=C1C=CN=C3)C=CC=C2 > 547ec904d2484af2 $$$$ 166595 ROtclserve11150011372D 0 0.00000 0.000001125793 65 68 0 0 0 0 0 0 0 0 1 V2000 12.8990 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0330 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1669 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3009 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5854 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9176 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -2.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9690 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9577 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5785 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1638 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1339 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4349 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3009 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1669 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0330 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1509 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0489 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9510 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9430 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5890 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4359 -0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2090 0.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6863 -1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4439 -1.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 -0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 -2.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -0.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -2.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -3.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -1.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -2.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -3.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -0.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 -0.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -0.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1944 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5297 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8791 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9151 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7449 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 1.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1249 1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0465 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4763 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 4 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 26 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 166595 > CCN(CC)CCCCCCN1C2=C(C=CC=C2)C3=C(C)C4=CN=CC=C4C(=C13)C > 6714219190ded1e9 $$$$ 166596 ROtclserve11150011372D 0 0.00000 0.000001125798 27 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -2.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 -1.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9559 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6237 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -2.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 0.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 2.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2304 1.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7271 0.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 7 12 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 166596 > O1C2=NN=C(N2N=C1C3=CC=CS3)C4=CC=CC=C4 > e4314e304ca82fd6 $$$$ 166597 ROtclserve11150011372D 0 0.00000 0.000001125800 28 30 0 0 0 0 0 0 0 0 1 V2000 7.5771 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -0.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -2.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -2.2028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 -2.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -1.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -0.8421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 -0.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 2.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 10 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 166597 > CN(C)C1=NN2C(=NN=C2C3=CC=CC=C3)S1 > f7c360b98fef2192 $$$$ 166598 ROtclserve11150011372D 0 0.00000 0.000001125805 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1682 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 2 1 0 0 0 0 4 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > 166598 > BrC(=NNC1=NN=NN1)C2=CC=NC=C2 > cfcb1825acba683d $$$$ 166599 ROtclserve11150011372D 0 0.00000 0.000001125807 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 166599 > 6926-58-5 > CN(C)C(=S)NN > 147e93f96787f458 $$$$ 166600 ROtclserve11150011372D 0 0.00000 0.000001125810 24 25 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 166600 > 2436-29-5 > O=CCCN1C(=O)C2=C(C=CC=C2)C1=O > c56a7f898e0857c9 $$$$ 166601 ROtclserve11150011372D 0 0.00000 0.000001125833 36 38 0 0 0 0 0 0 0 0 1 V2000 5.3122 0.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -0.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5745 -0.7756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3825 -0.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.7870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 1.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 3.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 3.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -2.0862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5762 -1.7756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3863 -2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -3.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 -0.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -1.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 -0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 3.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 2.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -1.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 -2.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 -3.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 166601 > 55559-56-3 > NC(=O)C1=NN([CH]2O[CH](CO)[CH](O)[CH]2O)C3=NC=NC(=C13)N > 00a904458b291dac $$$$ 166602 ROtclserve11150011372D 0 0.00000 0.000001125858 44 47 0 0 0 0 0 0 0 0 2 V2000 2.6106 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -2.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -4.1262 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1628 -5.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -3.8172 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6494 -3.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9625 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.7927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 3.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4843 3.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 3.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 3.4108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 2.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 4.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -0.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -0.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 1.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 2.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 4.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 4.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 3.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 2.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 4.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 11 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 9 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 2 5 1 7 -1 M END > 166602 > 52192-42-4 > CN1C=NC(=C1[Se]C2=C3N=CN([CH]4C[CH](O)[CH](CO)O4)C3=NC(=N2)N)[N+]([O-])=O > 4b2de47c3a20ce86 $$$$ 166603 ROtclserve11150011372D 0 0.00000 0.000001125883 31 33 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 0.9095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.4111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.4068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 1.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 2.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 1.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 166603 > 57024-75-6 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C(Cl)C3=CN=CN=C23 > c37b5aec857dfd83 $$$$ 166604 ROtclserve11150011372D 0 0.00000 0.000001125908 29 29 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 166604 > 53389-01-8 > CCOC(=O)C1=NC(=CC(=C1)Cl)C(=O)OCC > 343cfebedffcac60 $$$$ 166605 ROtclserve11150011372D 0 0.00000 0.000001125927 37 38 0 0 0 0 0 0 0 0 1 V2000 3.6942 0.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -1.5352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3314 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 2.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 -1.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -2.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -2.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 -3.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 -4.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 -4.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 -3.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 -2.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -0.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -1.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 10 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 166605 > 71609-14-8 > CN(C)N=NC1=C(C=NN1[CH]2CCCCO2)C(N)=O > 1e3872c97ac2375e $$$$ 166606 ROtclserve11150011372D 0 0.00000 0.000001125941 44 47 0 0 0 0 0 0 0 0 2 V2000 2.6106 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -2.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -4.1262 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1628 -5.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -3.8172 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6494 -3.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9625 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.7927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 3.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4843 3.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 3.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 3.4108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 2.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 4.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -0.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -0.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 1.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 2.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 4.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 4.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 3.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 2.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 4.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 11 27 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 9 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 2 5 1 7 -1 M END > 166606 > 57052-30-9 > CN1C=NC(=C1[Se]C2=C3N=CN([CH]4C[CH](O)[CH](CO)O4)C3=NC(=N2)N)[N+]([O-])=O > 4b2de47c3a20ce86 $$$$ 166607 ROtclserve11150011372D 0 0.00000 0.000001125966 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.5334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.2218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5443 -0.7287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.5292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6183 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 1.8399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 1.0319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2686 1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 2.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 1.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 3.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 166607 > 40656-70-0 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(Cl)N=C(Cl)C=C23 > 89df51fbdb929199 $$$$ 166608 ROtclserve11150011372D 0 0.00000 0.000001125991 43 46 0 0 0 0 0 0 0 0 2 V2000 6.2609 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 1.7927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9852 2.6028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9852 2.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.9625 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -4.1262 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0134 -5.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -3.8172 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5000 -3.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5232 2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 3.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5744 3.4108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2670 4.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 3.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2478 3.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 1.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -0.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 0.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0769 2.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 3.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 4.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6826 4.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8897 4.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 166608 > 40094-05-1 > CN1C=NC(=C1[Se]C2=C3N=CN([CH]4O[CH](CO)[CH](O)[CH]4O)C3=NC=N2)[N+]([O-])=O > f76c85563f366b4c $$$$ 166609 ROtclserve11150011372D 0 0.00000 0.000001126016 40 42 0 0 0 0 0 0 0 0 1 V2000 6.4103 -0.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.7460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6726 1.0534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4806 0.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0092 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 1.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 2.3641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6743 2.0534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 2.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 4.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 0.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 1.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0474 0.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 2.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 3.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 3.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 3.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 4.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 166609 > 33208-08-1 > NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)[Se]CC=C > 96910e9fcd2f502c $$$$ 166610 ROtclserve11150011372D 0 0.00000 0.000001126040 30 32 0 0 0 0 0 0 0 0 1 V2000 4.9917 1.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 1.4068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 0.9095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 1.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 10 16 1 0 0 0 0 14 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 2 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 166610 > OC[CH]1O[CH]([CH](O)[CH]1O)C2=NNC3=CN=CN=C23 > 2979d5a792e114a7 $$$$ 166611 ROtclserve11150011372D 0 0.00000 0.000001126065 25 26 0 0 0 0 0 0 0 0 1 V2000 4.6060 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.6514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1160 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -2.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -2.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -2.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -1.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -1.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 1.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 166611 > 40899-34-1 > CC[C]1(O)C(=O)OCC2=C1C=CN=C2Cl > 2ef8e0b29e473047 $$$$ 166613 ROtclserve11150011372D 0 0.00000 0.000001126076 19 18 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M CHG 2 11 1 12 -1 M END > 166613 > 76749-44-5 > N[CH](COC(=O)C=[N+]=[N-])C(O)=O > 2990bd248fd6a566 $$$$ 166614 ROtclserve11150011372D 0 0.00000 0.000001126101 22 22 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166614 > 85150-03-4 > CS(=O)(=O)NC1=C(C=CC=C1)[N+]([O-])=O > 7986e338a317543d $$$$ 166615 ROtclserve11150011372D 0 0.00000 0.000001126106 28 28 0 0 0 0 0 0 0 0 2 V2000 4.3661 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.6830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 0.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5001 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 2 17 2 0 0 0 0 2 18 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 166615 > CS(=O)(=O)N(C1=C(C=CC=C1)[N+]([O-])=O)S(C)(=O)=O > 19b2177a5e889c70 $$$$ 166616 ROtclserve11150011372D 0 0.00000 0.00000122822 999-99-9 70 69 0 0 0 0 0 0 0 0 2 V2000 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 14.1244 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9904 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9904 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9904 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8564 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5874 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3933 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5874 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3933 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3704 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9904 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6104 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 26 27 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 M CHG 2 13 1 21 -1 M END > 166616 > 999-99-9 > CCCCCCCCCCCCCC[S+](C)C.CC1=CC=C(C=C1)S([O-])(=O)=O > dbe5662d2ac42f15 $$$$ 166617 ROtclserve11150011372D 0 0.00000 0.000001126135 37 38 0 0 0 0 0 0 0 0 1 V2000 2.5878 1.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 2.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8041 -1.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 1.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 2.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -0.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -2.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -3.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -3.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -2.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -2.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -1.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 1.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9513 2.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3995 3.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 3.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 4.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 166617 > 71609-13-7 > CN(C)N=NC1=NN(C=C1C(N)=O)[CH]2CCCCO2 > 2d412cb1bb12dc98 $$$$ 166618 ROtclserve11150011372D 0 0.00000 0.000001126151 36 38 0 0 0 0 0 0 0 0 1 V2000 5.3122 0.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -0.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5745 -0.7756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3825 -0.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.7870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 1.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 3.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 3.7866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -2.0862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5762 -1.7756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3863 -2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -3.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 -0.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -1.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 -0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 3.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 2.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -1.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 -2.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 -3.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 166618 > 55559-54-1 > NC(=S)C1=NN([CH]2O[CH](CO)[CH](O)[CH]2O)C3=NC=NC(=C13)N > 6068c553492e36db $$$$ 166619 ROtclserve11150011372D 0 0.00000 0.000001126176 34 36 0 0 0 0 0 0 0 0 1 V2000 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 166619 > COC1=C2NN=C([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC=N1 > 2a5c5a2df6a03a2b $$$$ 166620 ROtclserve11150011372D 0 0.00000 0.000001126201 47 50 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.9666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0334 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5334 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0334 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.7218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 1.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 4.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 4.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 4.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 4.3399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 3.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 5.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 2.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 3.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 5.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 5.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 4.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 4.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 3.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 3.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 5.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 16 25 1 0 0 0 0 24 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 2 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 2 7 1 13 -1 M END > 166620 > 52192-40-2 > NC1=NC(=C2N=CN([CH]3C[CH](O)[CH](CO)O3)C2=N1)[Se]CC4=CC=C(C=C4)[N+]([O-])=O > 74e1ee64129b3be2 $$$$ 166621 ROtclserve11150011372D 0 0.00000 0.000001126226 100106 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 -0.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8026 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3862 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8026 1.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.3862 0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8862 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8862 -2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3862 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3862 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.3862 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3862 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8862 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.6183 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6183 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7523 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7523 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.4843 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4843 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8862 1.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1542 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1542 -2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0202 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0202 -0.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2882 -3.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2882 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8862 -2.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.8862 -0.4330 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 2.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 1.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 2.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 2.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -1.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 -1.8019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -0.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -0.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5874 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0632 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1962 -1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8493 -2.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0762 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9232 -3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0814 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1743 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0212 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7943 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6911 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5982 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7512 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9782 -2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 33 35 1 0 0 0 0 23 36 1 0 0 0 0 36 37 2 0 0 0 0 20 37 1 0 0 0 0 18 38 2 0 0 0 0 18 39 2 0 0 0 0 17 40 1 0 0 0 0 40 41 2 0 0 0 0 14 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 44 48 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 49 53 2 0 0 0 0 50 54 1 0 0 0 0 51 55 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 56 60 2 0 0 0 0 57 61 1 0 0 0 0 58 62 2 0 0 0 0 35 63 1 0 0 0 0 45 63 1 0 0 0 0 52 63 1 0 0 0 0 59 63 1 0 0 0 0 5 64 1 0 0 0 0 5 65 1 0 0 0 0 6 66 1 0 0 0 0 6 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 9 71 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 19 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 27 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 49 93 1 0 0 0 0 54 94 1 0 0 0 0 54 95 1 0 0 0 0 54 96 1 0 0 0 0 56 97 1 0 0 0 0 61 98 1 0 0 0 0 61 99 1 0 0 0 0 61100 1 0 0 0 0 M END > 166621 > CN(C=O)C(=S)S[Pt](SC(=S)N(C)C=O)(SC(=S)N(C)C=O)SC1=NC2=C(S1)C=C(C=C2)N=NC3=CC=C(NS(=O)(=O)C4=CC=C(NC(=O)C(N5CC5)(N6CC6)N7CC7)C=C4)C=C3 > 10697a25ed554bfc $$$$ 166622 ROtclserve11150011372D 0 0.00000 0.000001126237 100106 0 0 0 0 0 0 0 0 1 V2000 4.7321 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 -0.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8026 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3862 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8026 1.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.3862 0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8862 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8862 -2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3862 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3862 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.3862 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3862 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8862 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.6183 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6183 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7523 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7523 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.4843 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4843 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8862 1.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1542 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1542 -2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0202 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0202 -0.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2882 -3.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2882 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8862 -2.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.8862 -0.4330 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 2.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 1.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 2.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 2.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -1.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 -1.8019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -0.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -0.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5874 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0632 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1962 -1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8493 -2.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0762 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9232 -3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0814 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1743 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0212 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7943 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6911 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5982 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7512 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9782 -2.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 33 35 1 0 0 0 0 23 36 1 0 0 0 0 36 37 2 0 0 0 0 20 37 1 0 0 0 0 18 38 2 0 0 0 0 18 39 2 0 0 0 0 17 40 1 0 0 0 0 40 41 2 0 0 0 0 14 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 44 48 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 49 53 2 0 0 0 0 50 54 1 0 0 0 0 51 55 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 56 60 2 0 0 0 0 57 61 1 0 0 0 0 58 62 2 0 0 0 0 35 63 1 0 0 0 0 45 63 1 0 0 0 0 52 63 1 0 0 0 0 59 63 1 0 0 0 0 5 64 1 0 0 0 0 5 65 1 0 0 0 0 6 66 1 0 0 0 0 6 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 9 71 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 19 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 27 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 49 93 1 0 0 0 0 54 94 1 0 0 0 0 54 95 1 0 0 0 0 54 96 1 0 0 0 0 56 97 1 0 0 0 0 61 98 1 0 0 0 0 61 99 1 0 0 0 0 61100 1 0 0 0 0 M END > 166622 > CN(C=O)C(=S)S[Pd](SC(=S)N(C)C=O)(SC(=S)N(C)C=O)SC1=NC2=C(S1)C=C(C=C2)N=NC3=CC=C(NS(=O)(=O)C4=CC=C(NC(=O)C(N5CC5)(N6CC6)N7CC7)C=C4)C=C3 > 1c1ba7e74a6a1a8f $$$$ 166623 ROtclserve11150011372D 0 0.00000 0.000001126241 27 29 0 0 0 0 0 0 0 0 1 V2000 8.4140 0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4624 0.3088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6597 0.8952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8507 0.3074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1603 -0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1544 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7422 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -2.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 0.8952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 3.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 2.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 1.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 1.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 0.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -1.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2562 -1.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1729 -0.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 -2.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 0.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 3.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 166623 > 36963-54-9 > OC[CH]1O[CH]2[CH](OC3=NC(=N)C=CN23)[CH]1O > 4179bcd380b1b36d $$$$ 166624 ROtclserve11150011372D 0 0.00000 0.000001126264 43 45 0 0 0 0 0 0 0 0 1 V2000 4.9483 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.7238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 0.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 0.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -5.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 4.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 5.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 4.2627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8913 3.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 2.7238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5823 4.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2733 3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 5.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 1.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -4.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 -5.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 -6.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 -5.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -4.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 5.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 5.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 5.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 4.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 4.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 3.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 2.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 5.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 3 5 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 2 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 166624 > CC1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=N2)[CH]3C[CH](O)[CH](CO)O3 > 9bb32cd5310063cc $$$$ 166625 ROtclserve11150011372D 0 0.00000 0.000001126287 56 58 0 0 0 0 0 0 0 0 1 V2000 5.8424 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.8458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0823 0.2580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0823 -0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 -0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2797 1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 3.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7660 2.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5092 3.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 1.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 1.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.7969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2733 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.6059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 4.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 3.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -0.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 2.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 3.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9240 3.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9699 3.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0943 4.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5636 1.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3597 0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 1.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 0.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 4.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 5.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 5.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -4.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 -5.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -5.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -5.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -4.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 166625 > COC(=O)N[CH]1C[CH](OC(=O)C2=CC=C(C)C=C2)[CH](COC(=O)C3=CC=C(C)C=C3)O1 > 43be3c84b9f286c2 $$$$ 166626 ROtclserve11150011372D 0 0.00000 0.000001126306 17 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 166626 > 13635-03-5 > COC[CH](O)CC#N > 4a6f868d614a890c $$$$ 166627 ROtclserve11150011372D 0 0.00000 0.000001126317 16 15 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > 166627 > 4151-97-7 > COC[CH](O)CCl > f95bfa4ddd5ae1ae $$$$ 166628 ROtclserve11150011372D 0 0.00000 0.000001126327 25 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 3 0 0 0 0 6 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 166628 > CCOC(=O)C=CCOC(=O)CC#N > a0eedf954fd76322 $$$$ 166629 ROtclserve11150011372D 0 0.00000 0.000001126334 22 21 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 3 8 1 0 0 0 0 8 9 3 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 166629 > CCOC(=O)[CH](CCC#N)C#N > 307e46d261dffcec $$$$ 166630 ROtclserve11150011372D 0 0.00000 0.000001126359 25 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 3 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 166630 > 18397-57-4 > CCOC(=O)[CH](C#N)[CH](C)CC#N > 47afbe9f7d038719 $$$$ 166631 ROtclserve11150011372D 0 0.00000 0.000001126384 26 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 166631 > 27872-59-9 > CC(=O)OCC=C(C)CCC=O > 43a99db1678a44ee $$$$ 166632 ROtclserve11150011372D 0 0.00000 0.000001126399 45 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8301 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 2.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 5.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 5.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 5 9 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 166632 > COC(=O)C1=CN(CC=C(C)CC[CH]2OC2(C)C)C(=O)C=C1 > 29142e90a6d6cf36 $$$$ 166633 ROtclserve11150011372D 0 0.00000 0.000001126424 33 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 3 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 166633 > 5832-70-2 > CCOC(=O)C[CH](C)[CH](C#N)C(=O)OCC > 481d401d2270e0d3 $$$$ 166634 ROtclserve11150011372D 0 0.00000 0.000001126427 21 22 0 0 0 0 0 0 0 0 1 V2000 6.7210 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1817 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.9137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -1.7075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 1.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 1.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 -1.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > 166634 > CN1NC(=N)C2=C1N=C(C=N2)C(Cl)(Cl)Cl > d7278c701e8dbbd2 $$$$ 166635 ROtclserve11150011372D 0 0.00000 0.000001126432 24 24 0 0 0 0 0 0 0 0 1 V2000 9.6517 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -0.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -1.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 -1.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0666 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 -0.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6175 0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -1.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 166635 > CCOC(=O)C1=C(N)N(N=C1)C(N)=O > 0efb3c4b1e9b7c51 $$$$ 166636 ROtclserve11150011372D 0 0.00000 0.000001126446 14 14 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 3 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 166636 > ClC1=C(N=CC(=N1)C(Cl)(Cl)Cl)C#N > 1d51b67f125b11d6 $$$$ 166637 ROtclserve11150011372D 0 0.00000 0.000001126450 38 40 0 0 0 0 0 0 0 0 1 V2000 8.1279 -2.4446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.6399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 1.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.4446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.4446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0447 0.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 1.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 -0.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -0.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 2.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 3.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 3.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 4.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 2.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 1.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 3 22 2 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 M END > 166637 > FC(F)(F)C1=NC2=C(N=C(Cl)C(=N2)Cl)N1CCCN3CCOCC3 > 3d3628cff07c21b7 $$$$ 166638 ROtclserve11150011372D 0 0.00000 0.000001126457 28 29 0 0 0 0 0 0 0 0 1 V2000 5.8550 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 0.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -2.0724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.0724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.0724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 -0.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 0.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 3.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 3.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 2.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > 166638 > CCOC(=O)CN1C2=NC(=C(Cl)N=C2N=C1C(F)(F)F)Cl > 9ba2180a7c3c99fe $$$$ 166639 ROtclserve11150011372D 0 0.00000 0.000001126461 41 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 166639 > COC(=O)[CH](CSCSC)NC(=O)NC1=C(C)C=CC=C1 > 2052235aa1055a84 $$$$ 166640 ROtclserve11150011372D 0 0.00000 0.000001126479 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166640 > 53731-87-6 > COC1=CC=C(NC(=O)NO)C=C1 > 5900989b5582b0b7 $$$$ 166641 ROtclserve11150011372D 0 0.00000 0.000001126481 27 29 0 0 0 0 0 0 0 0 1 V2000 8.0680 0.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -0.1662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3137 0.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5047 -0.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8143 -1.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -1.1113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3962 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9895 -2.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 0.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 2.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 2.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5280 -0.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2147 0.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -0.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 -1.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9102 -2.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8269 -1.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 -3.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -0.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 166641 > 40505-45-1 > OC[CH]1O[CH]2[CH](OC3=NC(=N)C(=CN23)F)[CH]1O > cd1ddc33c75b9c51 $$$$ 166642 ROtclserve11150011372D 0 0.00000 0.000001126505 81 86 0 0 0 0 0 0 0 0 1 V2000 9.7189 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 -0.2526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5189 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2223 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7189 -1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7189 -1.8080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2156 -0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2223 -2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 -2.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5189 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 -2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 -3.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1334 -3.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1449 -2.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2510 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0510 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9821 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9259 -1.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9259 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9821 -0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0510 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1449 -0.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2510 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1334 0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8308 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9706 0.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6365 0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7764 1.2573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9046 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 1.2774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0560 2.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1958 2.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7879 2.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 2.7673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9393 3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 0.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 1.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 0.8075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 2.2973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 -0.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1081 -0.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 0.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9219 1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6841 -2.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 -3.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7604 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 -3.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2314 -2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0296 -2.7917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8480 -3.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9750 -2.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4617 -2.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4617 -0.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1470 0.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3641 1.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5146 1.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7692 0.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 0.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 0.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 2.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 3.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4682 3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5593 3.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9465 4.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3193 3.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 0.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 0.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 0.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 1.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 2.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 4 25 1 0 0 0 0 24 26 2 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 2 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 41 47 1 0 0 0 0 39 48 2 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 14 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 M END > 166642 > 63657-15-8 > COC1=C2C(=O)C3=C(C(=C4C[C](O)(C[CH](O[CH]5C[CH](NC(=S)NC6=CC=C(F)C=C6)[CH](O)[CH](C)O5)C4=C3O)C(C)=O)O)C(=O)C2=CC=C1 > 8aa30575b943fb0d $$$$ 166643 ROtclserve11150011372D 0 0.00000 0.000001126506 34 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 166643 > 52019-16-6 > CO[CH]1C[CH](NC(=O)N(C)N=O)[CH](O)[CH](C)O1 > 43fad3cfe80652f4 $$$$ 166644 ROtclserve11150011372D 0 0.00000 0.000001126531 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2763 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 1.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3504 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2632 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5898 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0006 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7654 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 1.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 19 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 166644 > 61552-37-2 > CSC1=C2N=CN([CH]3C[CH](O)[CH](CO)O3)C2=NC(=N1)NC(C)=O > b6b2a965e96b3772 $$$$ 166645 ROtclserve11150011372D 0 0.00000 0.000001126556 28 30 0 0 0 0 0 0 0 0 1 V2000 7.5771 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -0.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -2.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -2.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 -2.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -1.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -0.8421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 -0.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 2.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 10 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 166645 > CN(C)C1=NN2C(=NN=C2C3=CC=CC=C3)O1 > f3105c0c47163feb $$$$ 166646 ROtclserve11150011372D 0 0.00000 0.000001126558 33 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -2.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0687 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7957 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4385 2.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4170 2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7742 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 0.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 2.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6097 2.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6916 1.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1883 0.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 7 12 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 166646 > CC1=CC=C(C=C1)C2=NN3C(=NN=C3C4=CC=CC=C4)O2 > 2160a05423779e4f $$$$ 166647 ROtclserve11150011372D 0 0.00000 0.000001126559 29 31 0 0 0 0 0 0 0 0 1 V2000 8.5771 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -0.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -2.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -2.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5771 -2.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 -2.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5771 -1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 -2.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 -2.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6597 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 2.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 10 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166647 > CCCC1=NN2C(=NN=C2C3=CC=CC=C3)O1 > c373b8e019e10fbb $$$$ 166648 ROtclserve11150011372D 0 0.00000 0.000001126569 25 26 0 0 0 0 0 0 0 0 1 V2000 3.9595 3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 3.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 3.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 2.8711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 166648 > 4314-04-9 > CN1N=NN=C1NN=CC2=CC=CC=C2 > 083787fbf1e8621f $$$$ 166649 ROtclserve11150011372D 0 0.00000 0.000001126571 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1682 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 2 1 0 0 0 0 4 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 166649 > 33632-07-4 > BrC(=NNC1=NN=NN1)C2=CC=CC=C2 > 0c5ba1369bee07f8 $$$$ 166650 ROtclserve11150011372D 0 0.00000 0.000001126573 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 166650 > 19945-22-3 > CC(=O)N(CCCl)CCCl > c6db57130cf212ab $$$$ 166651 ROtclserve11150011372D 0 0.00000 0.000001126598 12 12 0 0 0 0 0 0 0 0 1 V2000 3.2601 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 0.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 166651 > 7271-44-5 > CC1=NC(=S)NN1 > a8dc44cb0ecf5e53 $$$$ 166652 ROtclserve11150011372D 0 0.00000 0.000001126599 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 0.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 1.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -1.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 166652 > COC(=O)NC1=CC2=C(NN=C2)C=C1 > d9e56a3f8d32d844 $$$$ 166653 ROtclserve11150011372D 0 0.00000 0.000001126601 23 24 0 0 0 0 0 0 0 0 1 V2000 8.0102 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 2.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2028 3.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 2.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166653 > COC(=O)N1N=CC2=C1C=CC(=C2)N > 66280890bbcc7764 $$$$ 166654 ROtclserve11150011372D 0 0.00000 0.000001126603 23 24 0 0 0 0 0 0 0 0 1 V2000 8.0102 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 1.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 1.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2028 2.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 2.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -2.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166654 > COC(=O)N1N=CC2=C1C=C(N)C=C2 > 054438231bd0126a $$$$ 166655 ROtclserve11150011372D 0 0.00000 0.000001126605 29 30 0 0 0 0 0 0 0 0 1 V2000 9.7422 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 1.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3315 1.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9348 2.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1529 2.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -2.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166655 > COC(=O)NC1=CC2=C(C=C1)C=NN2C(=O)OC > 744f8154ac438379 $$$$ 166656 ROtclserve11150011372D 0 0.00000 0.000001126609 23 24 0 0 0 0 0 0 0 0 2 V2000 3.2163 1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9483 1.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 2.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 2.6991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -1.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.7366 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4013 -3.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6793 0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 0.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 4.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 4.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -0.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 166656 > 4888-40-8 > O[CH](NC1=NC=CS1)C2=CC=C(O2)[N+]([O-])=O > 20a576dc8f2e7d79 $$$$ 166658 ROtclserve11150011372D 0 0.00000 0.000001126634 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 166658 > ClCCN(N=O)C(=O)C1=CC=CC=C1 > aecdf5e1f17af694 $$$$ 166659 ROtclserve11150011372D 0 0.00000 0.000001126644 26 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 10 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 166659 > FC(F)(F)C1=CC=CC(=C1)C(=O)N(CCCl)N=O > 4f3b5e94dea227fe $$$$ 166660 ROtclserve11150011372D 0 0.00000 0.000001126669 29 29 0 0 0 0 0 0 0 0 1 V2000 8.0622 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 10 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 166660 > FC(F)(F)C1=CC(=CC(=C1)C(=O)N(CCCl)N=O)C(F)(F)F > 10354d5c267feafc $$$$ 166661 ROtclserve11150011372D 0 0.00000 0.000001126684 35 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 166661 > COC1=CC(=CC(=C1OC)OC)C(=O)N(CCCl)N=O > 58e74dd12167348a $$$$ 166662 ROtclserve11150011372D 0 0.00000 0.000001126692 23 23 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 166662 > ClCCN(N=O)C(=O)C1=CC(=CC(=C1)Cl)Cl > 478ca33b0a46cada $$$$ 166663 ROtclserve11150011372D 0 0.00000 0.000001126710 33 33 0 0 0 0 0 0 0 0 1 V2000 5.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 166663 > 7365-45-9 > OCCN1CCN(CC1)CCS(O)(=O)=O > 38f70aeadccbd5c6 $$$$ 166664 ROtclserve11150011372D 0 0.00000 0.000001126735 27 26 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 6 9 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 166664 > OCC(CO)(CO)CCS(O)(=O)=O > d94fc3e4ce27bf8d $$$$ 166665 ROtclserve11150011372D 0 0.00000 0.000001126751 36 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 4 7 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 166665 > C[CH](CS(O)(=O)=O)N1CCN(CCO)CC1 > 2c0473055346512d $$$$ 166666 ROtclserve11150011372D 0 0.00000 0.000001126775 28 28 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 4 7 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 166666 > C[CH](CS(O)(=O)=O)N1CCOCC1 > 5cd85f66b2c9de0c $$$$ 166667 ROtclserve11150011372D 0 0.00000 0.000001126800 28 27 0 0 0 0 0 0 0 0 1 V2000 8.9282 -1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 10 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 166667 > 10191-18-1 > OCCN(CCO)CCS(O)(=O)=O > dbff69e955d1511e $$$$ 166668 ROtclserve11150011372D 0 0.00000 0.000001126807 21 20 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 166668 > 7365-82-4 > NC(=O)CNCCS(O)(=O)=O > dd6f7fa7fc553a02 $$$$ 166669 ROtclserve11150011372D 0 0.00000 0.000001126832 32 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 1.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 1.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 7 10 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 166669 > C[CH](CS(O)(=O)=O)NC(CO)(CO)CO > 5ffe1995953dc018 $$$$ 166674 ROtclserve11150011372D 0 0.00000 0.000001126835 47 49 0 0 0 0 0 0 0 0 2 V2000 8.9282 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 2 5 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 2 1 M END > 166674 > COC1=CC(=C(C=CC2=CC=C3C=CC=CC3=[N+]2C)C=C1OC)OC > 654718f0cee0d570 $$$$ 166675 ROtclserve11150011372D 0 0.00000 0.000001126837 47 49 0 0 0 0 0 0 0 0 2 V2000 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 2 21 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 2 1 M END > 166675 > COC1=CC(=C(C=CC2=[N+](C)C3=CC=CC=C3C=C2)C(=C1)OC)OC > 472165586b8b556f $$$$ 166676 ROtclserve11150011372D 0 0.00000 0.000001126841 47 49 0 0 0 0 0 0 0 0 2 V2000 6.3301 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -0.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -0.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 16 1 M END > 166676 > COC1=C(OC)C(=C(C=C1)C=CC2=[N+](C)C3=C(C=CC=C3)C=C2)OC > 5c918f4d24cdb4c8 $$$$ 166677 ROtclserve11150011372D 0 0.00000 0.000001126847 43 45 0 0 0 0 0 0 0 0 2 V2000 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 2 5 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M CHG 1 2 1 M END > 166677 > COC1=CC(=C(OC)C=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C > fb43df9585d8880c $$$$ 166678 ROtclserve11150011372D 0 0.00000 0.000001126852 68 71 0 0 0 0 0 0 0 0 1 V2000 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 18 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 13 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 4 42 1 0 0 0 0 6 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 23 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 166678 > COC1=CC(=CC(=C1OC)OC)C=CC2=C(C=CC3=CC(=C(OC)C(=C3)OC)OC)N=C4C=CC=CC4=N2 > f2327eca48888766 $$$$ 166679 ROtclserve11150011372D 0 0.00000 0.000001126855 42 44 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 166679 > COC1=CC(=C(C=CC2=NC3=C(C=CC=C3)N=C2)C(=C1)OC)OC > de3a66014ae16ac8 $$$$ 166680 ROtclserve11150011372D 0 0.00000 0.000001126864 52 54 0 0 0 0 0 0 0 0 1 V2000 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 166680 > COC1=C(OC)C=C(C=C1)C=C2NC(=O)C(NC2=O)=CC3=CC(=C(OC)C=C3)OC > ba4469a0c55001c5 $$$$ 166681 ROtclserve11150011372D 0 0.00000 0.000001126874 60 62 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 29 32 1 0 0 0 0 33 34 1 0 0 0 0 27 34 1 0 0 0 0 2 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 166681 > COC1=CC(=C(C=C2NC(=O)C(NC2=O)=CC3=C(OC)C=C(OC)C(=C3)OC)C=C1OC)OC > d22cacc7c7497bb8 $$$$ 166682 ROtclserve11150011372D 0 0.00000 0.000001126877 38 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 4.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 3.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 166682 > COC1=CC(=C(OC)C=C1)C=CC2=C3C=CC=CC3=NN=C2 > 8035465d457d83c2 $$$$ 166683 ROtclserve11150011372D 0 0.00000 0.000001126881 37 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 166683 > COC1=C(OC)C(=CC(=C1)C=CC2=NC=CC=C2)OC > 8936bbb24f5f6f25 $$$$ 166684 ROtclserve11150011372D 0 0.00000 0.000001126887 51 54 0 0 0 0 0 0 0 0 1 V2000 7.6279 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6279 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 -1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3758 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 -1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3758 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 17 27 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 166684 > COC1=CC2=C(C=C1OC)N=C(C[CH](O)C3=NC4=CC(=C(OC)C=C4N3)OC)N2 > 8618bfd18718a94f $$$$ 166685 ROtclserve11150011372D 0 0.00000 0.000001126893 48 51 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 -1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3758 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 -1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3758 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 10 22 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 7 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 166685 > COC1=CC2=C(C=C1OC)N=C(N2)C=CC3=NC4=C(N3)C=C(OC)C(=C4)OC > c74602c7f60124b6 $$$$ 166686 ROtclserve11150011372D 0 0.00000 0.000001126897 29 30 0 0 0 0 0 0 0 0 1 V2000 7.6484 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 1.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -0.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.4113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -3.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 3.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 0.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 0.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9584 1.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 -0.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -2.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -2.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -1.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 3.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 3.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 2.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 166686 > COC1=CC2=C(NC(=O)CC(=O)N2)C=C1OC > b838d397d34cbc02 $$$$ 166687 ROtclserve11150011372D 0 0.00000 0.00000122888 14494-69-0 41 46 0 0 0 0 0 0 0 0 2 V2000 2.9999 3.2012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 4.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 3.1897 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9884 2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 0.1666 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1453 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -0.8052 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -0.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -0.7024 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3295 -1.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 -2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 -2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -3.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -3.2495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0600 -3.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -4.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4153 -2.2977 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5466 1.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 2.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 0.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 1.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 0.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 0.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -3.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2112 -0.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 -4.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 10 12 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 19 21 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 20 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M CHG 4 4 -1 11 1 17 1 31 -1 M END > 166687 > 14494-69-0 > [O-]S(=O)(=O)C1=C2C=CC=[N+]3C2=C(O[Zn]34OC5=CC=C(C6=CC=C[N+]4=C56)S([O-])(=O)=O)C=C1 > fd5232155fea403c $$$$ 166688 ROtclserve11150011372D 0 0.00000 0.000001126901 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 166688 > CCN(CC)C(=O)CN1C=CC(=O)NC1=O > 5b473ce8f9f8aa82 $$$$ 166689 ROtclserve11150011372D 0 0.00000 0.000001126905 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 166689 > CCOC1=NC(=O)N(CC(=O)N(CC)CC)C=C1F > 959a61a84d8f0b02 $$$$ 166690 ROtclserve11150011372D 0 0.00000 0.000001126908 25 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.8184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 166690 > FC1=CN(CC(=O)C2=CC=CS2)C(=O)NC1=N > 4fdf49e87b1f3504 $$$$ 166691 ROtclserve11150011372D 0 0.00000 0.000001126933 63 67 0 0 0 0 0 0 0 0 1 V2000 5.3417 -3.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -3.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -3.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -4.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9398 -5.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8058 -4.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9398 -6.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -7.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -5.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -6.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -2.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 0.1755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 1.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 2.7446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 3.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 4.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 5.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 6.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 6.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 6.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 5.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 5.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 3.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 2.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 1.1266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 0.1755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -4.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -3.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -6.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -5.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -6.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -1.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -1.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -1.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -1.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 0.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 2.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 1.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 4.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 4.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 7.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 4.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 5.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 1.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 29 32 1 0 0 0 0 23 33 2 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 22 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 15 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 7 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 28 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 166691 > O=C(CN1C=CC(=O)NC1=O)N2CCC3(CC2)SSC4(CCN(CC4)C(=O)CN5C=CC(=O)NC5=O)S3 > dfb40ea6c71f9d8a $$$$ 166692 ROtclserve11150011372D 0 0.00000 0.000001126935 63 67 0 0 0 0 0 0 0 0 1 V2000 6.1552 -3.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -3.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -3.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -4.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -5.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6193 -4.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -6.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -7.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -5.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -6.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -6.9123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -2.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2122 0.1755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 2.7446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 3.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 4.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 5.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 6.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 6.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 6.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 6.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 7.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 5.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 5.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 3.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 2.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 1.1266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 0.1755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -4.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -3.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2902 -6.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 -5.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -1.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -1.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -1.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -1.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 0.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 2.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 1.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 4.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 4.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 7.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 4.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 32 1 0 0 0 0 32 33 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 24 35 2 0 0 0 0 20 36 1 0 0 0 0 36 37 1 0 0 0 0 23 37 1 0 0 0 0 20 38 1 0 0 0 0 38 39 1 0 0 0 0 16 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 7 42 1 0 0 0 0 10 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 29 58 1 0 0 0 0 32 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > 166692 > FC1=CN(CC(=O)N2CCC3(CC2)SSC4(CCN(CC4)C(=O)CN5C=C(F)C(=O)NC5=O)S3)C(=O)NC1=O > 23fb2e1aa4e46a01 $$$$ 166693 ROtclserve11150011372D 0 0.00000 0.000001126936 75 79 0 0 0 0 0 0 0 0 1 V2000 5.5228 -3.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -4.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9869 -4.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -6.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -6.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -6.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -9.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -8.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -7.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -2.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2548 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 0.1688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 2.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 3.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 4.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 5.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 6.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 6.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 5.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 8.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 7.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 3.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2955 2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 2.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 1.1198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1978 0.1688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 -4.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 -3.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -6.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -5.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -9.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -10.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 -9.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7314 -8.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 -7.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -1.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -2.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -1.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 -1.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 -2.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 -1.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 0.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 2.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 1.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0462 4.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 4.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 5.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 4.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 9.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 9.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 9.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 8.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 9.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 1.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 2.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 3.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 3.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 25 37 2 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 24 39 1 0 0 0 0 21 40 1 0 0 0 0 40 41 1 0 0 0 0 17 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 166693 > CCOC1=NC(=O)N(CC(=O)N2CCC3(CC2)SSC4(CCN(CC4)C(=O)CN5C=CC(=NC5=O)OCC)S3)C=C1 > a38050ec9ebc2df6 $$$$ 166694 ROtclserve11150011372D 0 0.00000 0.000001126940 75 79 0 0 0 0 0 0 0 0 1 V2000 6.1552 -3.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -4.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6193 -4.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -6.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -6.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -6.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -6.9190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -9.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -8.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -7.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -2.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2122 0.1688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 2.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 3.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 4.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 5.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 6.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 6.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 5.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 9.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 8.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 7.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 3.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 2.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 1.1198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 0.1688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -4.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -3.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 -5.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -9.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -10.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3733 -9.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3639 -8.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9653 -7.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -1.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -2.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -1.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -1.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -2.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -1.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 0.7435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 0.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 2.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 1.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 4.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 4.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 4.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 9.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 9.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 9.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 8.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 9.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 2.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 3.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 3.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 28 34 1 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 26 39 2 0 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 25 41 1 0 0 0 0 22 42 1 0 0 0 0 42 43 1 0 0 0 0 18 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 10 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 34 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > 166694 > CCOC1=NC(=O)N(CC(=O)N2CCC3(CC2)SSC4(CCN(CC4)C(=O)CN5C=C(F)C(=NC5=O)OCC)S3)C=C1F > 59658044ed8c1d05 $$$$ 166695 ROtclserve11150011372D 0 0.00000 0.000001126942 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 166695 > CCOC1=NC(=O)N(CC(=O)N(CC)CC)C=C1 > cd3e34ce98524c48 $$$$ 166696 ROtclserve11150011372D 0 0.00000 0.000001126949 53 55 0 0 0 0 0 0 0 0 1 V2000 6.3575 -5.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 -3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 -2.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 -0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -0.1177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 1.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 5.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 4.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 2.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 0.8333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -0.1177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -6.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 -5.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -5.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -4.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -3.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -3.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -4.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -2.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -2.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 0.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 0.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 1.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 1.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 6.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 5.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 4.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 3.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 4.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 3.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0462 1.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 2.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 2.8277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 3.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -2.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -2.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 166696 > OCCCN1CCC2(CC1)SSC3(CCN(CCCO)CC3)S2 > c47e7084241d5f7c $$$$ 166697 ROtclserve11150011372D 0 0.00000 0.000001126966 38 40 0 0 0 0 0 0 0 0 1 V2000 10.5619 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -0.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 1.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 0.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5619 -1.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1819 -0.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5619 0.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9419 -1.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -2.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 -1.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 0.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 1.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9419 0.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 1.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 1.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -0.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -0.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 166697 > CC(C)(C)OC(=O)N1CC2=CC3=CC=CC=C3N=C2C1 > ad0c31361150aee1 $$$$ 166698 ROtclserve11150011372D 0 0.00000 0.000001126970 20 19 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 166698 > 85622-00-0 > CC[CH](CC=C)C(Cl)=O > bae8012a7528a06e $$$$ 166699 ROtclserve11150011372D 0 0.00000 0.000001126995 35 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 166699 > CCN[C]1(CCCCC1=O)C2=CC=C(Cl)C=C2 > 7a36b08ec53da977 $$$$ 166700 ROtclserve11150011372D 0 0.00000 0.000001127016 83 89 0 0 0 0 0 0 0 0 1 V2000 7.6944 -4.9775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 -4.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 -4.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0604 -5.3435 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4264 -3.9775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -2.6114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 -2.1114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1944 -1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 -2.1114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9264 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4264 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4264 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9264 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9264 -2.1114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4264 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4264 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -0.0237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5604 0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 1.6319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3848 2.5454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 3.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 4.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 4.2444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 5.3435 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 4.4535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 3.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9671 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3793 2.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1884 3.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1019 2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9109 3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8064 4.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6154 5.0011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 4.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0838 4.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 0.9274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8694 -0.0237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -4.1114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -1.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 -0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -1.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 -1.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1385 -0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 -2.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1164 -3.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7364 -3.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7364 -0.7085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1164 -0.7085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 0.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 2.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 1.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3978 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1572 3.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 2.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4773 3.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 5.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 4.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 2.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 2.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 0.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -1.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 -2.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -4.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 -3.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 25 30 2 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 33 39 1 0 0 0 0 23 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 40 46 1 0 0 0 0 21 47 1 0 0 0 0 47 48 1 0 0 0 0 10 48 1 0 0 0 0 8 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 49 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 45 78 1 0 0 0 0 46 79 1 0 0 0 0 50 80 1 0 0 0 0 51 81 1 0 0 0 0 54 82 1 0 0 0 0 55 83 1 0 0 0 0 M END > 166700 > FC(F)(F)C(=O)N1[CH](CC2(C[CH]1C3=CC=C(Cl)C=C3)SSC4(C[CH](N([CH](C4)C5=CC=C(Cl)C=C5)C(=O)C(F)(F)F)C6=CC=C(Cl)C=C6)S2)C7=CC=C(Cl)C=C7 > 8357cae40b876537 $$$$ 166701 ROtclserve11150011372D 0 0.00000 0.000001127019 37 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 166701 > CCN(CC)C(=O)CN1C=C(F)C(=NC1=O)NC(C)=O > c4d7fcb385ee6d67 $$$$ 166702 ROtclserve11150011372D 0 0.00000 0.000001127025 52 53 0 0 0 0 0 0 0 0 1 V2000 4.8532 3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 3.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.5082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4373 1.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 0.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 5.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 4.1555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -0.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 0.1918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0020 -2.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -3.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -4.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -5.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -5.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -5.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -4.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -0.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 2.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 5.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 5.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 3.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 3.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 3.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 2.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 0.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -0.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -2.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -3.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -5.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -6.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -5.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -3.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 0.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 0.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -0.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 -0.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 -1.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -1.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 5 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 12 23 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 166702 > CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)OCC2=CC=CC=C2)C(=O)NN > 104982a7d20d312f $$$$ 166713 ROtclserve11150011372D 0 0.00000 0.000001127050 47 49 0 0 0 0 0 0 0 0 1 V2000 5.4805 -1.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.4946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9827 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 -2.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 -1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 2.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 0.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 -3.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5184 -3.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2947 -2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0303 -1.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2605 -0.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4145 -0.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 166713 > 19611-21-3 > COC1=CC=C(C=C1OC)[CH]2CCC3=C(C=C(OC)C(=C3)OC)C2=O > 1926069a69b87572 $$$$ 166714 ROtclserve11150011372D 0 0.00000 0.000001127070 37 41 0 0 0 0 0 0 0 0 1 V2000 7.0417 1.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0301 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7901 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7901 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6023 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1859 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6023 -1.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0301 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -0.2256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2599 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7901 -2.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7901 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6468 -1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6468 -0.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 -2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4347 -2.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 0.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 -0.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 1.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 1.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 166714 > 88775-69-3 > O=C1[CH](CCC2=C1C=C3OCOC3=C2)C4=CC5=C(OCO5)C=C4 > 9bf9c93633855414 $$$$ 166715 ROtclserve11150011372D 0 0.00000 0.000001127090 52 54 0 0 0 0 0 0 0 0 1 V2000 5.4632 -2.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.0193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 0.4946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8487 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 -2.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -1.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -1.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 -0.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -0.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 2.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5366 -3.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 -3.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 -2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8964 -1.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1266 -0.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 -0.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 166715 > COC1=CC=C(C=C1OC)[CH]2CCC3=C(C=C(OC)C(=C3)OC)[CH]2NC=O > 08b901b273cda108 $$$$ 166716 ROtclserve11150011372D 0 0.00000 0.000001127092 49 52 0 0 0 0 0 0 0 0 1 V2000 7.5212 4.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 3.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 0.6419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6032 -0.3997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6677 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -4.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 -3.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5052 -0.9205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4033 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9853 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1193 2.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 4.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 4.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 2.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 0.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1413 -0.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -0.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -2.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 -2.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -4.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -4.4567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -3.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 1.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 0.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 1.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9438 -0.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7902 0.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6753 1.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5222 1.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2953 2.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 166716 > 54785-17-0 > COC1=CC2=C(C=C1OC)[CH]3N=CC4=C(C=C(OC)C(=C4)OC)[CH]3CC2 > 8153aca7d032d64c $$$$ 166717 ROtclserve11150011372D 0 0.00000 0.000001127111 45 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 1.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5692 -4.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -2.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -3.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.3171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 4.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 3.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 2.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 1.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -3.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 -4.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -5.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 -5.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 -1.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5489 -3.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7661 -2.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 -2.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -1.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 0.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 3.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 4.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 5.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 5.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 9 18 2 0 0 0 0 18 19 1 0 0 0 0 6 19 2 0 0 0 0 5 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 166717 > 15462-10-9 > COC1=CC2=CC=C3C4=C(C=NC3=C2C=C1OC)C=C(OC)C(=C4)OC > 405d7ba6753e9a2a $$$$ 166718 ROtclserve11150011372D 0 0.00000 0.000001127113 44 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6345 0.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6184 1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 2.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 3.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 4.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2215 3.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 2.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 0.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 -4.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -3.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 0.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 -0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 3.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4060 4.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 5.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 1.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 1.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 0.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1436 -1.2902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 -2.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -5.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 166718 > 41303-71-3 > COC1=CC2=C(C=C1OC)[CH]3CCC4=C(C=C5OCOC5=C4)[CH]3N=C2 > 31f7568c86fcae11 $$$$ 166719 ROtclserve11150011372D 0 0.00000 0.000001127137 40 44 0 0 0 0 0 0 0 0 1 V2000 10.7589 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7705 0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9103 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 0.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0436 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -0.7827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9187 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7905 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7866 -1.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3789 1.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7518 2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1390 1.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9505 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 2.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 2.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -1.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9766 -1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1705 -2.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7929 -2.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4105 -2.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 6 18 2 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 166719 > 18034-03-2 > COC1=CC2=C(C=C1OC)C3=CC=C4C=C5OCOC5=CC4=C3N=C2 > 2c6cad555dc810fd $$$$ 166720 ROtclserve11150011372D 0 0.00000 0.00000122911 51116-33-7 58 60 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2487 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1147 1.2641 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1147 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9808 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9808 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8468 1.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8468 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9968 -1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1967 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2779 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7407 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7407 -0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0988 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2613 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3300 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6468 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6468 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 -1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4698 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5109 1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5109 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 -1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5070 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5070 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 -2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7118 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9387 1.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9808 2.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5373 -1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7336 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7336 -0.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1012 -2.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2637 -2.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 -0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1270 2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5046 3.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8870 2.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8870 -1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5046 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1270 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 -2.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 -3.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 -2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 13 14 1 0 0 0 0 16 20 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 10 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 166720 > 51116-33-7 > COC1=CC2=C(C=C1OC)C3=[N+](C)C=C4C=C(OC)C(=CC4=C3C=C2)OC.COS([O-])(=O)=O > 96d930dc0076990c $$$$ 166721 ROtclserve11150011372D 0 0.00000 0.000001127142 38 39 0 0 0 0 0 0 0 0 1 V2000 9.3292 2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 2.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 1.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 2.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 1.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9458 2.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3940 3.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 3.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 2.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -0.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -1.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -3.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -4.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -3.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -1.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 3.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 1.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 3.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 3.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 166721 > 37126-45-7 > CCOC(=O)C1=C(NC(=N1)C2=CC=CC=C2)N=NN(C)C > 71987f051635a115 $$$$ 166722 ROtclserve11150011372D 0 0.00000 0.000001127150 31 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -2.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -0.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 -3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 -2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2395 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4664 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5074 3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 2.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 166722 > 41459-10-3 > CCOC(=O)C1=C(NC(=N1)C)N=NN(C)C > 3d98f5dc92faa379 $$$$ 166723 ROtclserve11150011372D 0 0.00000 0.000001127161 24 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 166723 > O=C(NN1C=NNC1=S)OC2=CC=CC=C2 > 506d477a2cea3d80 $$$$ 166724 ROtclserve11150011372D 0 0.00000 0.000001127163 20 21 0 0 0 0 0 0 0 0 2 V2000 6.0361 4.0546 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 2.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 2.2946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 0.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -3.1411 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 -2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0366 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5823 -2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 3.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 9 16 2 0 0 0 0 1 6 1 0 0 0 0 2 17 1 0 0 0 0 8 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 M CHG 2 11 1 14 -1 M END > 166724 > [O-][N+](=O)C1=CC=C(O1)C=NC2=NC=C(Br)S2 > e68069ce9e504bba $$$$ 166725 ROtclserve11150011372D 0 0.00000 0.000001127167 23 24 0 0 0 0 0 0 0 0 2 V2000 6.0361 4.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 2.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 0.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -3.1411 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5823 -2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0366 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5823 -2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 2.2946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 3.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 4.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 3.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 7 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 M CHG 2 9 1 12 -1 M END > 166725 > CC1=CSC(=N1)N=CC2=CC=C(O2)[N+]([O-])=O > d141b1e333940333 $$$$ 166726 ROtclserve11150011372D 0 0.00000 0.000001127171 52 55 0 0 0 0 0 0 0 0 1 V2000 7.1279 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1279 0.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6279 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 -1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3758 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 -1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3758 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 18 28 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 8 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 21 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 166726 > COC1=C(OC)C=C2N=C(NC2=C1)[CH](O)[CH](O)C3=NC4=CC(=C(OC)C=C4N3)OC > b66b88d5815e1f5e $$$$ 166727 ROtclserve11150011372D 0 0.00000 0.000001127176 51 53 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -2.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 0.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7479 1.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0910 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9379 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1648 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5079 -2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 166727 > COC1=C(OC)C=C(NC(=O)C=CC2=NC3=C(N2)C=C(OC)C(=C3)OC)C(=C1)N > edcb0d6a073cd574 $$$$ 166728 ROtclserve11150011372D 0 0.00000 0.000001127182 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 166728 > COC1=CC(=C(C=CC2=NC=CC=C2)C=C1OC)OC > f04ce327b7046abf $$$$ 166729 ROtclserve11150011372D 0 0.00000 0.000001127185 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 166729 > CC(=NNC(=O)C1=CC=CC=C1)C2=CC(=CC=C2)O > 52ed129ad35aa1ad $$$$ 166730 ROtclserve11150011372D 0 0.00000 0.000001127188 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 17 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 166730 > CC(=NNC(=O)C1=CC=CC=C1)C2=CC=C(O)C=C2 > 39bc1f2f783268e0 $$$$ 166731 ROtclserve11150011372D 0 0.00000 0.000001127189 36 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 166731 > 22454-55-3 > COC1=C(C=CC=C1)C(C)=NNC(=O)C2=CC=CC=C2 > 6a0b1c127e71bcb0 $$$$ 166732 ROtclserve11150011372D 0 0.00000 0.000001127192 36 37 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 166732 > 22454-56-4 > COC1=CC=CC(=C1)C(C)=NNC(=O)C2=CC=CC=C2 > 8042f2d8f5c798b3 $$$$ 166733 ROtclserve11150011372D 0 0.00000 0.000001127197 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 166733 > 22454-57-5 > COC1=CC=C(C=C1)C(C)=NNC(=O)C2=CC=CC=C2 > 0754d75c7f56faaa $$$$ 166734 ROtclserve11150011372D 0 0.00000 0.000001127200 53 53 0 0 0 0 0 0 0 0 2 V2000 8.9282 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 M CHG 1 10 1 M END > 166734 > CCCCC[CH](C[N+](C)(C)C)[CH](O)C=CC1=CC=CC=C1 > 995320f4209ac352 $$$$ 166735 ROtclserve11150011372D 0 0.00000 0.000001127201 63 64 0 0 0 0 0 0 0 0 2 V2000 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 9 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 27 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M CHG 2 23 1 29 -1 M END > 166735 > CCCCC[CH](CN(C)C)[CH](OC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C=CC2=CC=CC=C2 > cff74f515005e6dc $$$$ 166736 ROtclserve11150011372D 0 0.00000 0.000001127209 35 37 0 0 0 0 0 0 0 0 2 V2000 2.0039 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 1.7967 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4082 2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 1.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -3.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -2.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 -0.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 1.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 3.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 2.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 1.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 6 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 1 17 1 M END > 166736 > COC1=CC2=CC=C3C=C[N+](=CC3=C2C=C1OC)C > 451d3f3c47f8945e $$$$ 166737 ROtclserve11150011372D 0 0.00000 0.000001127211 29 30 0 0 0 0 0 0 0 0 2 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M CHG 1 8 1 M END > 166737 > 3428-75-9 > COC1=CC2=C(C=C1OC)C=[N+](C)C=C2 > 5dd0b07c8f825f2b $$$$ 166738 ROtclserve11150011372D 0 0.00000 0.000001127213 31 33 0 0 0 0 0 0 0 0 1 V2000 2.0039 1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -2.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 2.2967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 1.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 2.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -2.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 0.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 2.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 2.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 166738 > COC1=CC2=CC=C3C=CN=CC3=C2C=C1OC > 63e7afe47ba648b4 $$$$ 166739 ROtclserve11150011372D 0 0.00000 0.000001127215 28 30 0 0 0 0 0 0 0 0 1 V2000 6.2388 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 2.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 2.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -2.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -2.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -1.4625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -1.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -2.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 0.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 1.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 2.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 3.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 1.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -2.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -2.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -2.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 11 17 1 0 0 0 0 3 12 1 0 0 0 0 13 18 2 0 0 0 0 2 15 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 166739 > 55039-39-9 > CC1=C2C(=O)C3=C(C=CC=C3)C2=C(C)S(=O)(=O)O1 > 70427630bf9a7418 $$$$ 166740 ROtclserve11150011372D 0 0.00000 0.000001127217 31 33 0 0 0 0 0 0 0 0 1 V2000 4.1115 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 2.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -0.9722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -1.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -2.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 1.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 3.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 1.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -3.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -3.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -2.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -1.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -2.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 3 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 12 13 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 166740 > 55039-40-2 > CCC1=C2C(=O)C3=C(C=CC=C3)C2=C(C)S(=O)(=O)O1 > 689737038b0e395e $$$$ 166741 ROtclserve11150011372D 0 0.00000 0.000001127222 49 53 0 0 0 0 0 0 0 0 1 V2000 5.3717 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -0.5259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9103 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9187 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0436 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -1.0536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2697 -2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 -2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7905 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7866 -1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7589 2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7705 1.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 0.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 2.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -0.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 -1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9505 1.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9766 -1.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6779 -1.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -2.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -3.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1705 -2.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7929 -2.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4105 -2.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3789 2.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7518 2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1390 2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 3.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 3.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 20 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 166741 > 41349-33-1 > CO[CH]1N(C)C2=C(C=CC3=C2C=C4OCOC4=C3)C5=CC(=C(OC)C=C15)OC > 6cee6fa124f1f378 $$$$ 166742 ROtclserve11150011372D 0 0.00000 0.000001127239 37 40 0 0 0 0 0 0 0 0 1 V2000 3.0610 2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 2.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -1.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -0.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 1.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -2.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -3.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 166742 > 34441-00-4 > CC(=O)NC1=C2C3=C(C=CC=C3)C=CC2=C4C=CC=CC4=C1 > 307de96f70d62535 $$$$ 166743 ROtclserve11150011372D 0 0.00000 0.000001127241 34 37 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 1.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 -1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 0.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 0.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 1.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9247 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 3.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 166743 > 34440-94-3 > O=CNC1=C2C(=CC=C1)C=CC3=C2C=CC4=C3C=CC=C4 > 0aedcda2452b8334 $$$$ 166744 ROtclserve11150011372D 0 0.00000 0.000001127243 34 37 0 0 0 0 0 0 0 0 1 V2000 7.3400 -1.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4838 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -1.2318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -2.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -0.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 1.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 3.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 166744 > 34440-93-2 > O=CNC1=C2C(=CC=C1)C=CC3=C2C=C4C=CC=CC4=C3 > 17dcc51a68ff2db4 $$$$ 166745 ROtclserve11150011372D 0 0.00000 0.000001127245 37 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 1.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 2.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 0.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 -1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 0.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 0.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 1.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9247 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 3.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 166745 > 34440-92-1 > CC(=O)NC1=C2C(=CC=C1)C=CC3=C2C=CC4=C3C=CC=C4 > 5d97facc1c6b9e9f $$$$ 166746 ROtclserve11150011372D 0 0.00000 0.000001127247 34 37 0 0 0 0 0 0 0 0 1 V2000 3.0610 2.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 2.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -1.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 -0.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 1.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -2.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -3.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 166746 > 34440-99-8 > O=CNC1=C2C3=C(C=CC=C3)C=CC2=C4C=CC=CC4=C1 > 27b75b3901eb16d6 $$$$ 166747 ROtclserve11150011372D 0 0.00000 0.000001127249 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 166747 > 37486-00-3 > CCNC(=O)C1=CC2=C(C=CN=C2)N=C1N > 96f58eb9286c5f52 $$$$ 166748 ROtclserve11150011372D 0 0.00000 0.000001127259 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 166748 > 52816-56-5 > CCOC(=O)C1=CC2=C(C=CN=C2)N=C1O > f81a2ef2600c34ec $$$$ 166749 ROtclserve11150011372D 0 0.00000 0.000001127269 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 166749 > 50345-91-0 > COC(=O)C1=CC2=C(C=CN=C2)N=C1N > 02f4844d16ec0b2b $$$$ 166750 ROtclserve11150011372D 0 0.00000 0.000001127271 42 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 0.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 166750 > 37486-01-4 > CCN(CC)CCNC(=O)C1=CC2=C(C=CN=C2)N=C1N > 7855cb11d1be3631 $$$$ 166751 ROtclserve11150011372D 0 0.00000 0.000001127288 24 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 166751 > 50345-92-1 > NNC(=O)C1=CC2=C(C=CN=C2)N=C1N > 22f6b3f4bc5de569 $$$$ 166752 ROtclserve11150011372D 0 0.00000 0.000001127290 32 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 166752 > 37485-86-2 > NC1=C(C=C2C=NC=CC2=N1)C3=CCCCC3 > 1bda9376ea7b3a24 $$$$ 166753 ROtclserve11150011372D 0 0.00000 0.000001127293 20 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > 166753 > OC(=O)C1=CC2=C(C=CN=C2)N=C1O > 74bd6c2023317a56 $$$$ 166754 ROtclserve11150011372D 0 0.00000 0.000001127295 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 166754 > 50346-05-9 > CC1=CC2=C(C=CN=C2)N=C1C > ef6a3293d271b252 $$$$ 166755 ROtclserve11150011372D 0 0.00000 0.000001127296 25 26 0 0 0 0 0 0 0 0 1 V2000 5.4805 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 166755 > 52824-07-4 > CC1=NC2=C(C(=C1)C)C(=O)C(=CC2=O)N > c08ed3f78c4dfbd9 $$$$ 166756 ROtclserve11150011372D 0 0.00000 0.000001127297 23 24 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 7 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 166756 > 52824-09-6 > CC1=C2C(=O)C=CC(=O)C2=NC(=C1)C(F)(F)F > b98e24b6658da5e3 $$$$ 166757 ROtclserve11150011372D 0 0.00000 0.000001127299 31 32 0 0 0 0 0 0 0 0 1 V2000 7.2067 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 166757 > 52823-96-8 > COC1=C2N=C(C=C(C)C2=C(OC)C=C1)C(F)(F)F > c39fa783e12a43fd $$$$ 166758 ROtclserve11150011372D 0 0.00000 0.000001127302 25 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 7 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 166758 > 52824-06-3 > CC1=C2C(=CC=C(O)C2=NC(=C1)C(F)(F)F)O > 02936d3fd387ce19 $$$$ 166759 ROtclserve11150011372D 0 0.00000 0.000001127304 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 166759 > 49638-47-3 > CN(C)N=NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2 > c13095e8e0316f22 $$$$ 166760 ROtclserve11150011372D 0 0.00000 0.000001127314 47 48 0 0 0 0 0 0 0 0 1 V2000 6.3301 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 15 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 2 0 0 0 0 8 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 166760 > 38681-60-6 > CC(C)CNC(=O)C1=CC=C(C=C1)N=NN(C)CC2=CC=NC=C2 > b5294a01d69ae9d2 $$$$ 166761 ROtclserve11150011372D 0 0.00000 0.000001127339 33 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 166761 > 41596-24-1 > CC(C)NC(=O)C1=CC=C(C=C1)N=NN(C)O > 38552148df37853a $$$$ 166773 ROtclserve11150011372D 0 0.00000 0.00000122953 12152-26-0 14 18 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5125 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 -0.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -0.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -1.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 -1.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 166773 > 12152-26-0 > Cl[Pt]123(Cl)C4=C1C5CC4C2=C35 > fac6c2629e467ac0 $$$$ 166774 ROtclserve11150011372D 0 0.00000 0.000001127352 31 32 0 0 0 0 0 0 0 0 1 V2000 5.1906 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1906 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8106 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1906 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -1.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 1.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 16 17 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 166774 > 4359-19-7 > CC1=CC=C(C=C1)S(=O)(=O)C2C=CC=CC=C2 > 0079d6f0d135afed $$$$ 166775 ROtclserve11150011372D 0 0.00000 0.000001127366 21 20 0 0 0 0 0 0 0 0 2 V2000 5.8301 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 M CHG 2 5 1 9 1 M END > 166775 > O=S(=O)(CC[N+]#C)CC[N+]#C > 6b1e85e22f5163f1 $$$$ 166776 ROtclserve11150011372D 0 0.00000 0.000001127389 27 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 166776 > CN(C)S(=O)(=O)C=C(Cl)C1=CC=CC=C1 > 2ee6747eac9219e6 $$$$ 166777 ROtclserve11150011372D 0 0.00000 0.000001127396 25 25 0 0 0 0 0 0 0 0 1 V2000 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 166777 > CN(C)S(=O)(=O)C#CC1=CC=CC=C1 > 3665ca4947161b74 $$$$ 166778 ROtclserve11150011372D 0 0.00000 0.000001127405 37 38 0 0 0 0 0 0 0 0 1 V2000 3.3660 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 166778 > 56410-24-3 > CC1=CC=C(C=C1)S(=O)(=O)N(O)S(=O)(=O)C2=CC=C(C)C=C2 > 275a77b8905f9a6c $$$$ 166779 ROtclserve11150011372D 0 0.00000 0.000001127426 27 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.1830 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 166779 > CCS(=O)(=O)C=C(I)C(C)(C)C > 4b768fef8a600c52 $$$$ 166780 ROtclserve11150011372D 0 0.00000 0.000001127442 22 21 0 0 0 0 0 0 0 0 1 V2000 4.0981 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 166780 > 56480-91-2 > CC#CS(=O)(=O)C(C)(C)C > 6c4fe40ab323e87d $$$$ 166781 ROtclserve11150011372D 0 0.00000 0.000001127445 32 33 0 0 0 0 0 0 0 0 1 V2000 3.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 166781 > 56480-95-6 > CC1=CC=C(C=C1)S(=O)(=O)C=C(I)C2=CC=CC=C2 > 446e9e54b7786c43 $$$$ 166782 ROtclserve11150011372D 0 0.00000 0.000001127456 75 78 0 0 0 0 0 0 0 0 1 V2000 6.5469 -2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -2.4133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 -1.3718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 -0.8718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 0.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8435 3.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0712 2.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7605 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 1.3835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4714 0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2559 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0282 2.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1142 2.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 -0.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.6282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7931 0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.8718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8908 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -1.3786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9562 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7771 -2.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -3.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -3.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 -1.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 -1.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4501 3.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7156 4.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 3.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0506 3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4574 2.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7811 0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3743 1.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 1.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0838 0.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 1.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3838 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8626 1.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2208 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 2.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 2.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 1.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -0.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -1.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -1.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 1.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 0.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 0.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 0.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -0.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -0.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 0.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -0.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -0.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -0.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -3.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -3.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -3.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -3.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -3.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 19 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 166782 > C[CH](CCC(C)(C)O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4CCCC[C]4(C)[CH]3C[CH](O)[C]12C > 8a4bd3fc541cfd60 $$$$ 166783 ROtclserve11150011372D 0 0.00000 0.000001127459 72 72 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 8 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 M END > 166783 > 55191-36-1 > CCCCCCCCCCCC(CCCCCCC)C1=CC=C(C)C=C1 > 3009e84d785ccfc0 $$$$ 166784 ROtclserve11150011372D 0 0.00000 0.000001127463 71 70 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 M END > 166784 > 55124-79-3 > CCCCCCCCC(CCCCCC)CCCCCCCC > 1e25dd3a922aeef2 $$$$ 166785 ROtclserve11150011372D 0 0.00000 0.000001127471 104103 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9606 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3406 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 24 81 1 0 0 0 0 24 82 1 0 0 0 0 24 83 1 0 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 0 0 0 0 27 89 1 0 0 0 0 28 90 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 30 95 1 0 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 34103 1 0 0 0 0 34104 1 0 0 0 0 M END > 166785 > 55429-83-9 > CCCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCC > 4513b398db5038d7 $$$$ 166786 ROtclserve11150011372D 0 0.00000 0.000001127479 79 79 0 0 0 0 0 0 0 0 1 V2000 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 13 28 2 0 0 0 0 20 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 M END > 166786 > 55373-90-5 > CCCCCCCCCCC(=CCCCCCCCCC)C1=C(C)C=CC(=C1)C > e2bb9211cf5bdb50 $$$$ 166787 ROtclserve11150011372D 0 0.00000 0.000001127492 87 87 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -5.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 8 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 M END > 166787 > 55429-27-1 > CCCCCCCCCCC(CCCCCCCCCC)[CH]1C[CH](C)CC[CH]1C > c005d645fa295702 $$$$ 166788 ROtclserve11150011372D 0 0.00000 0.000001127506 60 62 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 2 0 0 0 0 7 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 166788 > 55282-03-6 > C(CC(CCCC1=CC=CC=C1)=CCCC2=CC=CC=C2)CC3=CC=CC=C3 > a7c399c677519678 $$$$ 166789 ROtclserve11150011372D 0 0.00000 0.000001127516 80 82 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 5.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 9 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 M END > 166789 > 55334-73-1 > C1CCC(CC1)CCCC(CCCC2CCCCC2)CCCC3CCCCC3 > 3bf07512ffc46541 $$$$ 166790 ROtclserve11150011372D 0 0.00000 0.000001127519 63 64 0 0 0 0 0 0 0 0 1 V2000 2.0000 -6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 6.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 5.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 7.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 6.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 4.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 4.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 M END > 166790 > 55191-63-4 > CCCCCCCCCCCCCCCC1=C2C=CC=CC2=CC=C1 > 431c33d026e5f029 $$$$ 166791 ROtclserve11150011372D 0 0.00000 0.000001127524 73 74 0 0 0 0 0 0 0 0 1 V2000 2.0000 -6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 5.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 6.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 6.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 6.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 6.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 5.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -5.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 4.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 6.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 7.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 7.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 6.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 6.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 5.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2158 7.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 7.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 6.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 6.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 4.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 5.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 4.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2158 4.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 M END > 166791 > 66359-82-8 > CCCCCCCCCCCCCCC[CH]1CCC[CH]2CCCC[CH]12 > 84f1b1441de70e30 $$$$ 166792 ROtclserve11150011372D 0 0.00000 0.000001127531 83 85 0 0 0 0 0 0 0 0 1 V2000 9.5920 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.9626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2619 -2.9626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3959 -3.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5298 -2.9626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5836 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.9626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3959 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9020 4.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1289 4.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2820 5.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 3.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9380 2.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3366 3.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6479 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 2.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 0.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4705 1.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2060 -0.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6045 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -0.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4614 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3275 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9905 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1935 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0595 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8566 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7226 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9255 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7916 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5886 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 -2.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -3.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -3.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -3.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -3.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -2.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -1.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -5.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4651 -5.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 -4.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -3.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 -3.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3661 -1.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5930 -1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7461 -0.9256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 9 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 18 28 1 0 0 0 0 16 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 M END > 166792 > 55530-51-3 > CCCCCCCCC(CCCCCCCC)[CH]1C[CH]2CCC[CH]2[CH]3CCC[CH]13 > b95b65dde9183654 $$$$ 166793 ROtclserve11150011372D 0 0.00000 0.000001127534 11 10 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > 166793 > NC(=N)N(O)N=O > b17d54286da26837 $$$$ 166794 ROtclserve11150011372D 0 0.00000 0.000001127536 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 166794 > 823-86-9 > ONC1=CC=C(Cl)C=C1 > 35aeeb32861a984e $$$$ 166795 ROtclserve11150011372D 0 0.00000 0.000001127537 25 26 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166795 > 614-26-6 > [O-][N+](=NC1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2 > 0196047459e8258f $$$$ 166796 ROtclserve11150011372D 0 0.00000 0.000001127538 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8090 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 0.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 2.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 2.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -1.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 166796 > 7309-47-9 > C1CCN(C1)CN2CCCC2 > 2f4945b8ed616634 $$$$ 166797 ROtclserve11150011372D 0 0.00000 0.000001127552 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 166797 > 5771-02-8 > CNN=C(C)C > 4cbe31d1c29d3e69 $$$$ 166798 ROtclserve11150011372D 0 0.00000 0.000001127553 20 19 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > 166798 > 62992-33-0 > CCOCN(C)C > 120553403a958a5e $$$$ 166799 ROtclserve11150011372D 0 0.00000 0.000001127570 29 30 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 166799 > 31739-65-8 > NC1=NC(=C(N)C(=N1)S)SCC2=CC=CC=C2 > a1046ea05f24f631 $$$$ 166800 ROtclserve11150011372D 0 0.00000 0.000001127577 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 166800 > CC(=O)NC1=NC(=C(N)C(=N1)Cl)SCC2=CC=CC=C2 > 0541d26c594b72dd $$$$ 166801 ROtclserve11150011372D 0 0.00000 0.000001127582 30 31 0 0 0 0 0 0 0 0 1 V2000 2.7431 0.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.5526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5032 -0.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3122 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0032 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -1.0352 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 0.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 2.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 2.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 1.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 1.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 3.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 166801 > OC[CH]1C[CH](O)[CH](C1)N2C=CC(=O)NC2=S > c05f50d7e2d75987 $$$$ 166802 ROtclserve11150011372D 0 0.00000 0.000001127607 22 21 0 0 0 0 0 0 0 0 1 V2000 4.0981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 166802 > 13369-65-8 > CN=NC(C)(C)OC(C)=O > 9a1c6da0508e8b0d $$$$ 166803 ROtclserve11150011372D 0 0.00000 0.000001127611 20 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > 166803 > CCSCN(C)C > b2a031101399a57a $$$$ 166804 ROtclserve11150011372D 0 0.00000 0.000001127634 25 26 0 0 0 0 0 0 0 0 2 V2000 4.8535 0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 3.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 2.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M CHG 2 9 1 15 -1 M END > 166804 > 25393-54-8 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)N2CCOC2=O > f24e4cd2534cfd74 $$$$ 166805 ROtclserve11150011372D 0 0.00000 0.000001127639 40 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 166805 > CCCCN1C(=O)N(CCCC)C(=O)C(=CN)C1=O > fb908ea05b4d4a7b $$$$ 166806 ROtclserve11150011372D 0 0.00000 0.000001127647 34 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 166806 > CCCCCCN1C(=O)NC(=O)C(=CN)C1=O > 48c94ecd3057817f $$$$ 166807 ROtclserve11150011372D 0 0.00000 0.000001127651 36 36 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 2 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 166807 > CCN1C(=O)NC(=O)C(=CN(CCO)CCO)C1=O > 70b23c57c9754a93 $$$$ 166808 ROtclserve11150011372D 0 0.00000 0.000001127655 30 33 0 0 0 0 0 0 0 0 1 V2000 5.2619 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 -1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5607 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5607 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1529 -1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 1 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 5 20 2 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 166808 > 15507-27-4 > N1C2=CC=CC=C2N=C1N=NC3=NC4=CC=CC=C4N3 > 993267721ff310c5 $$$$ 166809 ROtclserve11150011372D 0 0.00000 0.000001127658 30 31 0 0 0 0 0 0 0 0 1 V2000 4.8479 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 1.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 1.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -3.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -4.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -3.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -3.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -3.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 3.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 4.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 3.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 1.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 3.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 4.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 3.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 166809 > 40352-43-0 > CC1=C(C)N=C(N1)N=NC2=NC(=C(C)N2)C > 6ba7041bfe50670b $$$$ 166815 ROtclserve11150011372D 0 0.00000 0.000001127661 55 55 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 19 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 2 0 0 0 0 5 29 2 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 166815 > 61566-40-3 > CN(C)C(=O)N[CH]1[CH](O[CH](COC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O)OC(C)=O > 1b0d384869434281 $$$$ 166816 ROtclserve11150011372D 0 0.00000 0.000001127664 62 63 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 19 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 24 33 2 0 0 0 0 5 34 2 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 166816 > 61566-41-4 > CN(C(=O)N[CH]1[CH](O[CH](COC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O)OC(C)=O)C2=CC=CC=C2 > d242ec958c1ce12a $$$$ 166817 ROtclserve11150011372D 0 0.00000 0.000001127665 57 57 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 19 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 25 29 1 0 0 0 0 24 30 2 0 0 0 0 5 31 2 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 166817 > 61566-43-6 > CN(C(C)=O)C(=O)N[CH]1[CH](O[CH](COC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O)OC(C)=O > 857a4cc8b584c1f5 $$$$ 166818 ROtclserve11150011382D 0 0.00000 0.000001127668 96 98 0 0 0 0 0 0 0 0 1 V2000 5.9020 0.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 2.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 2.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 0.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -1.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -3.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -5.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -4.5218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1167 -2.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -3.8110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0943 -5.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -4.0648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4079 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6717 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 -0.7141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0010 -0.4603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2976 -1.1711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5615 -2.1356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5287 -2.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7926 -3.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1113 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 2.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 2.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 3.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7462 4.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 4.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 3.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 5.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7109 3.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 -1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 0.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 -3.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -0.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -0.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 0.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -2.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -2.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -3.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -5.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 -5.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -5.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -4.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -2.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 -3.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -5.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -5.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -5.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -4.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 1.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 -0.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 0.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -0.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -1.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -2.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 -1.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 -2.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7462 5.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 4.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6342 5.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 6.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 5.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6727 0.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5185 0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -1.7173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 -2.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -1.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -0.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -0.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 -1.2141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -3.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7049 -2.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -1.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -1.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -4.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 18 1 0 0 0 0 17 19 1 0 0 0 0 21 20 1 0 0 0 0 19 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 23 31 1 0 0 0 0 24 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 3 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 4 38 1 0 0 0 0 37 39 1 0 0 0 0 33 40 2 0 0 0 0 32 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 36 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 45 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 46 95 1 0 0 0 0 47 96 1 0 0 0 0 M END > 166818 > C[CH]1CC=C(C)C(=O)C2=C(O)C(=CC3=C2C(=O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH]1O)C)C3=O)C)C > 053b03a36ba25728 $$$$ 166819 ROtclserve11150011382D 0 0.00000 0.00000122994 999-99-9 71 78 0 0 0 0 0 0 0 0 3 V2000 6.3981 0.4409 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 6.5718 1.4257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3378 0.0989 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0591 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8981 1.3070 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8982 -0.4250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1302 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 -1.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 3.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 -2.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 3.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 -3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 0.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 3.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 3.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4334 -3.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9198 -3.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -0.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 2.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 1.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0691 -1.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 0.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -1.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2082 0.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 3.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -2.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 3.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0184 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8830 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 1.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 -3.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8830 3.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 4.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 3.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0533 -3.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -4.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 2.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 4.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 -4.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 30 38 1 0 0 0 0 31 39 2 0 0 0 0 32 40 2 0 0 0 0 34 41 2 0 0 0 0 36 42 2 0 0 0 0 38 43 2 0 0 0 0 17 24 1 0 0 0 0 19 26 1 0 0 0 0 21 28 1 0 0 0 0 23 30 1 0 0 0 0 33 40 1 0 0 0 0 35 41 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 M CHG 4 4 1 5 1 6 1 7 1 M RAD 1 1 2 M END > 166819 > 999-99-9 > Cl[Rh](Cl)([N+]1=CC2=C(C=CC=C2)C=C1)([N+]3=CC4=C(C=CC=C4)C=C3)([N+]5=CC6=C(C=CC=C6)C=C5)[N+]7=CC8=C(C=CC=C8)C=C7 > a1dd33f492bc7388 $$$$ 166820 ROtclserve11150011382D 0 0.00000 0.00000122995 30759-73-0 47 52 0 0 0 0 0 0 0 0 3 V2000 5.9330 -0.6155 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.3041 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 4.0807 0.2168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7648 -1.3163 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4065 0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.1969 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0887 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5159 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4312 -1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 1.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -0.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 1.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -1.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3269 0.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 1.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 1.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3784 -3.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 -0.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 0.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 3.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 -3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 9 11 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 21 26 1 0 0 0 0 25 27 2 0 0 0 0 24 28 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 3 3 1 4 1 7 1 M RAD 1 2 2 M END > 166820 > 30759-73-0 > Cl[Rh]123(OC4=CC=CC=C4C=[N+]1CC[N+]2=CC5=CC=CC=C5O3)[N+]6=CC=CC=C6 > 3d8d8db071f7abfe $$$$ 166821 ROtclserve11150011382D 0 0.00000 0.00000122996 999-99-9 50 55 0 0 0 0 0 0 0 0 3 V2000 5.9330 -0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.3041 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 4.0807 0.2168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7648 -1.3163 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4065 0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.1969 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0887 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5159 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4312 -1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 -1.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -0.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 -0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 1.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -0.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 1.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -1.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3269 0.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 1.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 1.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3784 -3.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 -0.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 0.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 3.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 -3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 9 11 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 21 26 1 0 0 0 0 25 27 2 0 0 0 0 24 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M CHG 3 3 1 4 1 7 1 M RAD 1 2 2 M END > 166821 > 999-99-9 > C[Rh]123(OC4=CC=CC=C4C=[N+]1CC[N+]2=CC5=CC=CC=C5O3)[N+]6=CC=CC=C6 > 6383d7c20c03840f $$$$ 166822 ROtclserve11150011382D 0 0.00000 0.00000122997 999-99-9 32 32 0 0 0 0 0 0 0 0 3 V2000 5.5355 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 1.4142 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.8284 -0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 5.5355 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.7071 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.1213 0.7071 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 6.2426 -1.4142 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.1213 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.0000 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 4.1213 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4142 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4142 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.9873 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -2.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 2.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 -1.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 -2.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 1.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 2.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -3.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -3.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -3.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 3.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 3.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 3.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 3 0 0 0 0 13 17 3 0 0 0 0 14 18 1 0 0 0 0 6 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 6 2 1 5 1 6 1 7 1 16 1 17 1 M RAD 2 3 2 9 2 M END > 166822 > 999-99-9 > CCC[S+]1[Rh](C#[O+])(C#[O+])[S+](CCC)[Rh]1(C#[O+])C#[O+] > 4db23120547e47f8 $$$$ 166823 ROtclserve11150011382D 0 0.00000 0.000001127670 57 60 0 0 0 0 0 0 0 0 2 V2000 6.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 5 29 1 0 0 0 0 16 29 1 0 0 0 0 9 29 1 0 0 0 0 23 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M CHG 4 5 1 9 1 16 1 23 1 M END > 166823 > 22427-51-6 > CC1=CC=[N+](C=C1)[Pt]([N+]2=CC=C(C)C=C2)([N+]3=CC=C(C)C=C3)[N+]4=CC=C(C)C=C4 > e94fb073ef840f2d $$$$ 166824 ROtclserve11150011382D 0 0.00000 0.00000122999 999-99-9 35 36 0 0 0 0 0 0 0 0 1 V2000 3.1756 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -4.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 3.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 -2.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -1.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -3.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 9 11 1 0 0 0 0 14 15 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 166824 > 999-99-9 > OC(=O)CCC1N[Ni]2(NC(CCC(O)=O)C(=O)O2)OC1=O > 9a96bae6a10859c3 $$$$ 166826 ROtclserve11150011382D 0 0.00000 0.00000123000 14040-30-3 23 24 0 0 0 0 0 0 0 0 1 V2000 2.6723 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 5 7 1 0 0 0 0 10 11 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 166826 > 14040-30-3 > CC1N[Ni]2(NC(C)C(=O)O2)OC1=O > 772b6ed36986adaa $$$$ 166827 ROtclserve11150011382D 0 0.00000 0.00000123001 999-99-9 46 52 0 0 0 0 0 0 0 0 2 V2000 3.3595 1.5195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7478 0.5980 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 1.5535 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7694 0.3825 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.5299 -0.4143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8457 1.1188 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6458 1.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -0.6382 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 2.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -1.0265 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9380 -1.5597 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4485 -1.1571 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0915 -1.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 1.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -2.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 3.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 3.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 -2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 4.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -3.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -4.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7377 -4.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 0.9248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 0.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -0.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -0.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 -1.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 3.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 3.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -3.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 4.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -3.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -4.7173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -4.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 13 22 2 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 5 8 1 0 0 0 0 10 12 1 0 0 0 0 16 19 1 0 0 0 0 13 21 1 0 0 0 0 24 27 1 0 0 0 0 26 29 2 0 0 0 0 31 32 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 M CHG 8 1 -1 3 -1 4 1 5 1 6 1 14 -1 15 -1 16 1 M END > 166827 > 999-99-9 > [O-][Ni]123([O-])OC4=CC=CC=C4C=[N+]1CC(=O)[O+]2[Ni]56([O-])([O-])OC7=CC=CC=C7C=[N+]5CC(=O)[O+]36 > 07eb407e6429caf5 $$$$ 166828 ROtclserve11150011382D 0 0.00000 0.00000123002 14405-43-7 46 48 0 0 0 0 0 0 0 0 3 V2000 5.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6830 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1830 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 3.0000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7321 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 0.6830 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1340 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 6 11 2 0 0 0 0 16 18 1 0 0 0 0 15 20 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M CHG 6 3 1 7 1 8 1 9 1 10 1 11 1 M RAD 1 5 2 M END > 166828 > 14405-43-7 > CC1=[O+][Ga]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C > 366deace54b85027 $$$$ 166829 ROtclserve11150011382D 0 0.00000 0.00000123003 14405-45-9 46 48 0 0 0 0 0 0 0 0 3 V2000 5.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6830 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1830 0.0000 In 0 4 0 0 0 0 0 0 0 0 0 0 3.0000 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7321 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3170 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 0.6830 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1340 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 6 11 2 0 0 0 0 16 18 1 0 0 0 0 15 20 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M CHG 6 3 1 7 1 8 1 9 1 10 1 11 1 M RAD 1 5 2 M END > 166829 > 14405-45-9 > CC1=[O+][In]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C > 4d9a6ee8f920da22 $$$$ 166830 ROtclserve11150011382D 0 0.00000 0.000001127672 45 48 0 0 0 0 0 0 0 0 2 V2000 5.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 14 25 1 0 0 0 0 8 25 1 0 0 0 0 20 25 1 0 0 0 0 4 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M CHG 4 4 1 8 1 14 1 20 1 M END > 166830 > 14515-52-7 > C1=CC=[N+](C=C1)[Pt]([N+]2=CC=CC=C2)([N+]3=CC=CC=C3)[N+]4=CC=CC=C4 > 9fd7173f3b6de36a $$$$ 166831 ROtclserve11150011382D 0 0.00000 0.000001127674 29 31 0 0 0 0 0 0 0 0 2 V2000 7.1945 1.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 1.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -0.7694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8005 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 0.4386 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6691 1.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 0.2306 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 1.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 2.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 0.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 -0.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -0.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 8 19 1 0 0 0 0 14 19 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M CHG 2 8 1 14 1 M END > 166831 > O=C1O[Pt](OC1=O)([N+]2=CC=CC=C2)[N+]3=CC=CC=C3 > 544e00e92ecd7727 $$$$ 166835 ROtclserve11150011382D 0 0.00000 0.000001127680 38 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 166835 > COC(=O)[CH](CSCSC)NC(=O)NC1=CC=C(F)C=C1 > 2777f79378054d3c $$$$ 166836 ROtclserve11150011382D 0 0.00000 0.000001127705 44 44 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 166836 > COC(=O)[CH](CSCSC)NC(=O)NC1CCCCC1 > e72e33ea239589b9 $$$$ 166837 ROtclserve11150011382D 0 0.00000 0.000001127720 34 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 166837 > CCNC(=O)N[CH](CSCSC)C(=O)OC > 849142058a4ee251 $$$$ 166838 ROtclserve11150011382D 0 0.00000 0.000001127745 28 28 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 166838 > 40611-00-5 > COC(=O)[CH](N)CC1=CC(=C(O)C=C1)O > 041f415d2c7c4777 $$$$ 166839 ROtclserve11150011382D 0 0.00000 0.000001127770 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 166839 > CC(O)=O.N[CH](CC1=CC(=C(O)C=C1)O)C(N)=O > fe381fd8e84afdba $$$$ 166840 ROtclserve11150011382D 0 0.00000 0.000001127771 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 166840 > 17136-36-6 > OC(=O)CNCC1=CC=CC=C1 > ed746678b5660774 $$$$ 166841 ROtclserve11150011382D 0 0.00000 0.000001127796 24 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 166841 > 36162-13-7 > FC1=CN(CC(=O)C2=CC=CO2)C(=O)NC1=O > b13330a60eccbc85 $$$$ 166842 ROtclserve11150011382D 0 0.00000 0.000001127821 65 69 0 0 0 0 0 0 0 0 1 V2000 5.3417 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -5.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9398 -5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8058 -5.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -8.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -7.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9398 -6.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -6.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -2.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 0.0733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 2.6423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 5.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 6.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 6.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 5.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 3.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 1.0243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 0.0733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -4.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 -8.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -6.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -6.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -5.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -1.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -0.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -0.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -1.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 0.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 2.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 1.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 4.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 4.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 8.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 7.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 5.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 4.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 1.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 2.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 3.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 3.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 25 32 1 0 0 0 0 23 33 2 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 22 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 15 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 7 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 166842 > OC1=CC(=O)N(CC(=O)N2CCC3(CC2)SSC4(CCN(CC4)C(=O)CN5C=CC(=CC5=O)O)S3)C=C1 > 8b977349b34c1b5f $$$$ 166843 ROtclserve11150011382D 0 0.00000 0.000001127829 25 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.8184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 166843 > N=C1NC(=O)N(CC(=O)C2=CC=CS2)C=C1 > 32e8f3b3b994a5be $$$$ 166844 ROtclserve11150011382D 0 0.00000 0.000001127854 24 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 166844 > FC1=CN(CC(=O)C2=CC=CS2)C(=O)NC1=O > 9e55fad8780e8500 $$$$ 166845 ROtclserve11150011382D 0 0.00000 0.000001127879 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -3.3184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -3.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 166845 > CC(=O)NC1=NC(=O)N(CC(=O)C2=CC=CS2)C=C1 > 7e4a9828adb15b96 $$$$ 166846 ROtclserve11150011382D 0 0.00000 0.000001127904 37 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 166846 > CCN(CC)C(=O)CN1C=CC(=NC1=O)NC(C)=O > 7459efde8f9c8916 $$$$ 166852 ROtclserve11150011382D 0 0.00000 0.00000123018 34066-33-6 32 31 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M CHG 4 1 1 3 -1 4 -1 7 1 M END > 166852 > 34066-33-6 > CC(C)(O)C(I)C[N+]1=CC=CC=C1.[O-][N+]([O-])=O > 4dfa00576066125d $$$$ 166853 ROtclserve11150011382D 0 0.00000 0.000001127907 17 17 0 0 0 0 0 0 0 0 1 V2000 4.9483 1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5823 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -2.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -1.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -1.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -1.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 -1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 166853 > N[CH]1CON(C(N)=O)C1=O > 722a92fa42578cff $$$$ 166854 ROtclserve11150011382D 0 0.00000 0.000001127915 47 51 0 0 0 0 0 0 0 0 1 V2000 5.0390 -0.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.6311 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 4.0390 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 0.9602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 3.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 0.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 1.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 2.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 2.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 20 22 1 0 0 0 0 15 22 1 0 0 0 0 2 12 1 0 0 0 0 2 9 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 166854 > 56252-39-2 > O=[P](NC12CC3CC(CC(C3)C1)C2)(N4CC4)C5=CC=CC=C5 > 6e1a8c8f34a25665 $$$$ 166855 ROtclserve11150011382D 0 0.00000 0.000001127919 51 52 0 0 0 0 0 0 0 0 1 V2000 4.1340 0.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2010 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.2010 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 4.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 4.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 3.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 3.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 6 12 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 13 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 23 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 166855 > 56252-49-4 > ClCCN(CCCl)P(=O)(NC(=S)NC1=CC=CC=C1)NC(=S)NC2=CC=CC=C2 > 87c9c128645801ea $$$$ 166856 ROtclserve11150011382D 0 0.00000 0.000001127926 39 42 0 0 0 0 0 0 0 0 1 V2000 5.4050 -0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.4301 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 3.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 1.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 3.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 4.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 3.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 1.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 2 9 2 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 166856 > 56252-46-1 > O=P(=NC12CC3CC(CC(C3)C1)C2)C4=CC=CC=C4 > ef6f4fb9caba127b $$$$ 166857 ROtclserve11150011382D 0 0.00000 0.000001127927 42 45 0 0 0 0 0 0 0 0 1 V2000 4.0390 1.0461 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.1801 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.4050 0.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 3.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 4.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 3.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -4.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 19 21 1 0 0 0 0 14 21 1 0 0 0 0 2 11 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 166857 > 53743-46-7 > Cl[P](=O)(NC12CC3CC(CC(C3)C1)C2)OC4=CC=CC=C4 > ee45c7cc0e6a1511 $$$$ 166858 ROtclserve11150011382D 0 0.00000 0.000001127930 53 57 0 0 0 0 0 0 0 0 1 V2000 6.0000 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.1801 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 1.6801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -2.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -2.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 3.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 4.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -1.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -2.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -3.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 -3.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -1.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -1.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -2.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -3.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 -3.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 -1.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -2.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -4.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3737 -4.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 27 29 1 0 0 0 0 22 29 1 0 0 0 0 2 19 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 166858 > 54119-68-5 > ClC1=C(OP(=O)(NC23CC4CC(CC(C4)C2)C3)OC5=C(Cl)C=CC=C5)C=CC=C1 > c353aca58246586a $$$$ 166859 ROtclserve11150011382D 0 0.00000 0.000001127936 59 63 0 0 0 0 0 0 0 0 1 V2000 4.5390 -0.2350 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 4.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 4.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -4.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 1.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 4.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 4.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 -0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 -0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 1.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 2.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4061 1.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4061 -0.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 -0.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -3.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -4.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -4.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -2.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -4.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 27 29 1 0 0 0 0 22 29 1 0 0 0 0 1 19 1 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 166859 > 53743-45-6 > O=P(NC12CC3CC(CC(C3)C1)C2)(OCC4=CC=CC=C4)OCC5=CC=CC=C5 > 579fb421ca418f78 $$$$ 166860 ROtclserve11150011382D 0 0.00000 0.000001127942 41 44 0 0 0 0 0 0 0 0 1 V2000 4.0390 1.7961 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.9301 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 5.4050 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 0.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 0.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 1.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 2.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 3.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 2.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 18 20 1 0 0 0 0 13 20 1 0 0 0 0 2 10 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 166860 > 56252-44-9 > Cl[P](=O)(NC12CC3CC(CC(C3)C1)C2)C4=CC=CC=C4 > d1b7a330ff7adf69 $$$$ 166861 ROtclserve11150011382D 0 0.00000 0.000001127946 36 38 0 0 0 0 0 0 0 0 1 V2000 5.4050 1.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.7961 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.0641 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0390 0.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 2.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -2.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 4 6 1 0 0 0 0 4 1 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 166861 > 56252-41-6 > N[P](=O)(CCl)NC12CC3CC(CC(C3)C1)C2 > 351a4842bd1f84db $$$$ 166862 ROtclserve11150011382D 0 0.00000 0.000001127951 42 44 0 0 0 0 0 0 0 0 1 V2000 4.0390 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.9301 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.0390 0.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.6622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 2.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 1.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 2.3932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 3.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 3.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 1.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -3.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 166862 > 56252-42-7 > CCN[P](=O)(CCl)NC12CC3CC(CC(C3)C1)C2 > a6ab35b34a1428c3 $$$$ 166863 ROtclserve11150011382D 0 0.00000 0.000001127957 48 52 0 0 0 0 0 0 0 0 1 V2000 5.0390 -0.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.1981 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 4.0390 1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 4.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 4.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 2.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 1.3932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 0.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 0.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 1.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 1.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.0081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -1.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.8421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -3.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 21 23 1 0 0 0 0 16 23 1 0 0 0 0 2 13 1 0 0 0 0 2 10 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 166863 > 53790-10-6 > O=[P](NC12CC3CC(CC(C3)C1)C2)(OC4=CC=CC=C4)N5CC5 > ffed45f12cc45db7 $$$$ 166864 ROtclserve11150011382D 0 0.00000 0.000001127961 49 51 0 0 0 0 0 0 0 0 1 V2000 3.6730 -0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -0.6189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.3811 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 2.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 1.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 1.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -3.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -3.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -4.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -4.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 1.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 2.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 4.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 4.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 1.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5400 2.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 20 1 0 0 0 0 15 17 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 166864 > 56252-47-2 > CCOP(=O)(NC(=S)NC12CC3CC(CC(C3)C1)C2)OCC > c49b7ecf3e95b902 $$$$ 166865 ROtclserve11150011382D 0 0.00000 0.000001127967 57 61 0 0 0 0 0 0 0 0 1 V2000 3.6730 -1.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -1.0699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -4.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.9301 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 1.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 3.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 4.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 3.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 3.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 0.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -3.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -4.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -4.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -3.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -4.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -4.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -3.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -4.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 0.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 2.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 4.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 5.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 4.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 2.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 4.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 3.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 1.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 1.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 15 30 2 0 0 0 0 1 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 166865 > 56252-48-3 > O=P(NC(=S)NC12CC3CC(CC(C3)C1)C2)(OC4=CC=CC=C4)OC5=CC=CC=C5 > db44d719748115fc $$$$ 166866 ROtclserve11150011382D 0 0.00000 0.000001127973 48 49 0 0 0 0 0 0 0 0 1 V2000 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 166866 > 62384-76-3 > CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)CC=CCOC2=CC=CC=C2 > 0e90e4f11e32986c $$$$ 166867 ROtclserve11150011382D 0 0.00000 0.000001127994 46 47 0 0 0 0 0 0 0 0 1 V2000 5.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 166867 > CC(C)(C)C1=CC=C(SCC=CCOC2=CC=CC=C2)C=C1 > f85956687012887e $$$$ 166868 ROtclserve11150011382D 0 0.00000 0.00000123034 999-99-9 55 59 0 0 0 0 0 0 0 0 1 V2000 4.9927 -0.3418 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 1.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4609 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 2.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -3.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 3.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 2.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 -0.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -0.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 -0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -1.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -1.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 1.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -1.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 1.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -3.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -3.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 1.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -1.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 1.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8499 -1.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 3.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 0.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -3.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -0.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6105 -0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 3.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 1.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 3.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 19 26 2 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 28 30 2 0 0 0 0 14 16 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 166868 > 999-99-9 > C1CC(=C(O1)C2=CC=CC=C2)P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 > 5231f799e30a0dba $$$$ 166869 ROtclserve11150011382D 0 0.00000 0.000001127999 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -0.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 166869 > 19854-92-3 > O=C(C1=CC=CC=C1)C2=NNC=C2 > 54bb4cd5aa2da103 $$$$ 166870 ROtclserve11150011382D 0 0.00000 0.000001128001 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 0.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 1.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 3.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 166870 > 19854-93-4 > COC1=CC=C(C=C1)C(=O)C2=NNC=C2 > e1a51f3553aee839 $$$$ 166871 ROtclserve11150011382D 0 0.00000 0.000001128005 24 25 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 0.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 166871 > 40711-94-2 > CC1=CC=C(C=C1)C(=O)C2=NNC=C2 > f7e067f07df8f131 $$$$ 166872 ROtclserve11150011382D 0 0.00000 0.000001128007 23 24 0 0 0 0 0 0 0 0 2 V2000 2.8660 -2.6012 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 3.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M CHG 2 1 1 9 -1 M END > 166872 > 40711-96-4 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)C2=NNC=C2 > 7cb0726f7cbaa002 $$$$ 166873 ROtclserve11150011382D 0 0.00000 0.000001128009 43 44 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -4.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0382 -3.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5594 -2.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 -3.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -0.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 166873 > 34966-41-1 > CCCCNC1=C2C=NN(CC)C2=NC=C1C(=O)OCC > 6b2294eb4fde4e87 $$$$ 166875 ROtclserve11150011382D 0 0.00000 0.00000123040 72525-37-2 44 45 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -0.2564 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 5.8989 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9021 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2112 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9021 1.0036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1622 -0.2564 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5361 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9054 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3701 -1.2346 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5361 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 0.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 0.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 -0.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 -1.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0406 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9992 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9992 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 23 27 2 0 0 0 0 25 28 2 0 0 0 0 12 14 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 4 1 -1 6 1 16 1 22 -1 M END > 166875 > 72525-37-2 > C[S+](C)C1=C(SC(=C1C2=CC=CC=C2)[N+]([O-])=O)C3=CC=CC=C3.F[B-](F)(F)F > 15d25e9db9f23885 $$$$ 166876 ROtclserve11150011382D 0 0.00000 0.00000123041 999-99-9 39 40 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 12 14 2 0 0 0 0 19 22 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 2 1 -1 10 1 M END > 166876 > 999-99-9 > C[S+]1C=C(SC(=C1C2=CC=CC=C2)Br)C3=CC=CC=C3.F[B-](F)(F)F > 8d4d3b536d59c619 $$$$ 166880 ROtclserve11150011382D 0 0.00000 0.000001128017 28 28 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 8 1 13 -1 M END > 166880 > 96-59-3 > CC(C)NS(=O)(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O > e9c1b997235193cc $$$$ 166881 ROtclserve11150011382D 0 0.00000 0.000001128042 31 31 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 0.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 9 1 14 -1 M END > 166881 > CC(C)(C)NS(=O)(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O > 6be217f512a7a277 $$$$ 166882 ROtclserve11150011382D 0 0.00000 0.000001128066 28 28 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 8 1 13 -1 M END > 166882 > 43041-68-5 > CCCNS(=O)(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O > c0326b5f73d8645d $$$$ 166883 ROtclserve11150011382D 0 0.00000 0.000001128091 31 31 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 9 1 14 -1 M END > 166883 > CC(C)CNS(=O)(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O > 01822c6c8c91bc79 $$$$ 166884 ROtclserve11150011382D 0 0.00000 0.000001128116 31 31 0 0 0 0 0 0 0 0 2 V2000 5.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 2 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 11 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 2 9 1 14 -1 M END > 166884 > 96-61-7 > CCCCNS(=O)(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O > 46bf96f5eeff1874 $$$$ 166885 ROtclserve11150011382D 0 0.00000 0.000001128122 25 25 0 0 0 0 0 0 0 0 2 V2000 5.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 2 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 9 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 2 7 1 12 -1 M END > 166885 > 43041-67-4 > CCNS(=O)(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O > e1e05998c1cb4e4e $$$$ 166886 ROtclserve11150011382D 0 0.00000 0.000001128147 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 166886 > 50827-59-3 > CNC(=O)OCC1=CC(=O)C=CC1=O > 0dfa01c31d995394 $$$$ 166887 ROtclserve11150011382D 0 0.00000 0.000001128159 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 2 0 0 0 0 12 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 166887 > 50827-61-7 > CNC(=O)OCC1=CC(=O)C(=CC1=O)OC > 58cdca1ef24a8658 $$$$ 166888 ROtclserve11150011382D 0 0.00000 0.000001128175 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 166888 > 50827-60-6 > CNC(=O)OCC1=CC(=O)C(=CC1=O)C > b3761de483e4d0ff $$$$ 166889 ROtclserve11150011382D 0 0.00000 0.000001128187 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 166889 > 50827-62-8 > CNC(=O)OCC1=CC(=O)C=C(OC)C1=O > 8b439e0cc59095fe $$$$ 166890 ROtclserve11150011382D 0 0.00000 0.000001128202 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 15 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 166890 > 50827-63-9 > CNC(=O)OCC1=C(OC)C(=O)C(=CC1=O)OC > 4063e81070681e68 $$$$ 166891 ROtclserve11150011382D 0 0.00000 0.000001128214 26 27 0 0 0 0 0 0 0 0 2 V2000 7.2067 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3580 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 2.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 2.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 2.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 1.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 166891 > 50440-64-7 > CCN1C=CC(=O)C2=C1C=CC(=C2)[N+]([O-])=O > e451caeb5f8b8380 $$$$ 166892 ROtclserve11150011382D 0 0.00000 0.000001128219 70 74 0 0 0 0 0 0 0 0 2 V2000 9.7942 5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 3.4759 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4603 3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 3.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 3.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3205 2.4759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.4603 5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 2.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 5.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 6.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 9 19 2 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 2 0 0 0 0 9 28 1 0 0 0 0 11 29 2 0 0 0 0 12 30 1 0 0 0 0 30 31 2 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 2 0 0 0 0 1 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 8 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 4 40 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 6 46 1 0 0 0 0 10 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 36 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M CHG 4 1 1 22 1 34 1 38 -1 M END > 166892 > 50308-91-3 > CC[N+]1=CC=C(NC2=CC=C(NC(=O)C3=CC=C(NC4=C5C=C(C=CC5=[N+](CC)C=C4)[N+]([O-])=O)C=C3)C=C2)C=C1 > bff43208eaf54319 $$$$ 166893 ROtclserve11150011382D 0 0.00000 0.000001128237 46 48 0 0 0 0 0 0 0 0 2 V2000 2.8660 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M CHG 1 1 1 M END > 166893 > 42013-72-9 > CC[N+]1=CC=C(NC2=CC=C(NC(=O)C3=CC=C(N)C=C3)C=C2)C=C1 > bcd880ff1cc9a595 $$$$ 166894 ROtclserve11150011382D 0 0.00000 0.00000123056 50309-37-0 64 66 0 0 0 0 0 0 0 0 2 V2000 3.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 9 10 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 35 36 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 28 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 4 4 -1 27 1 30 -1 36 1 M END > 166894 > 50309-37-0 > CC[N+]1=CC=C(NC2=CC=C(NC(=O)C3=CC=C(C=C3)[N+]([O-])=O)C=C2)C=C1.CC4=CC=C(C=C4)S([O-])(=O)=O > b4895363c9defdf9 $$$$ 166896 ROtclserve11150011382D 0 0.00000 0.000001128253 21 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 166896 > CC1=C(O)C(=C(CCl)C=N1)CCl > 64224c1ed3e472f2 $$$$ 166897 ROtclserve11150011382D 0 0.00000 0.000001128265 39 39 0 0 0 0 0 0 0 0 2 V2000 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M CHG 2 13 -1 14 1 M END > 166897 > CC(=O)OCC1=C[N+](=C(C)C(=C1COC(C)=O)OC(C)=O)[O-] > 5799f356339164d6 $$$$ 166898 ROtclserve11150011382D 0 0.00000 0.000001128275 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 166898 > 15741-67-0 > CC1=C(O)C(=C(CO)C(=N1)Cl)CO > 092c8663e13cfd7f $$$$ 166899 ROtclserve11150011382D 0 0.00000 0.000001128287 21 21 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 166899 > 5407-93-2 > CC1=NC(=C(C#N)C(=C1[N+]([O-])=O)C)O > 494afece957bc9ac $$$$ 166900 ROtclserve11150011382D 0 0.00000 0.000001128290 19 19 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 166900 > 17417-44-6 > OCC1=CC(=O)C(=NN1)CO > 589b4de83efa5376 $$$$ 166901 ROtclserve11150011382D 0 0.00000 0.000001128298 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 166901 > 40838-54-8 > ClCC1=CC(=O)C(=NN1)CCl > d93fde34d93ac02e $$$$ 166902 ROtclserve11150011382D 0 0.00000 0.000001128306 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 166902 > 644-46-2 > CC1=CC(=O)C(=CO1)O > 99576a57c18cb0b7 $$$$ 166903 ROtclserve11150011382D 0 0.00000 0.000001128307 18 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 2 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 166903 > 17417-50-4 > CC1=CC(=O)C(=NN1)CO > 4d8cac9757657e14 $$$$ 166904 ROtclserve11150011382D 0 0.00000 0.000001128312 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 2 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 166904 > 17417-54-8 > CC1=CC(=O)C(=NN1)CCl > ec163e76dfaffe43 $$$$ 166905 ROtclserve11150011382D 0 0.00000 0.000001128316 138141 0 0 0 0 0 0 0 0 1 V2000 8.9894 -0.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4699 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0910 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2231 -3.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 -2.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 1.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1634 1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -0.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6506 -2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -1.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0235 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7857 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6837 -1.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5138 -1.6933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4117 -1.2532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2418 -1.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1398 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9699 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8679 -1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9357 -0.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9470 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2792 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3408 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0040 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 -2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 -4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7378 3.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5299 -0.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7799 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0068 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1599 3.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 3.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 0.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 1.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 1.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 -4.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -4.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3990 -3.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 -3.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 -4.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8302 -2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 -1.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -1.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 -0.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 1.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8971 -0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 -2.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 -0.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9278 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8661 -1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9946 0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5187 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 -2.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 -0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -2.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2747 3.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 38 37 1 0 0 0 0 36 38 1 0 0 0 0 40 39 1 0 0 0 0 38 40 1 0 0 0 0 42 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 4 52 1 0 0 0 0 52 53 2 0 0 0 0 51 54 1 0 0 0 0 51 55 1 0 0 0 0 5 55 1 0 0 0 0 56 57 1 0 0 0 0 47 57 1 0 0 0 0 46 58 1 0 0 0 0 45 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 44 63 1 0 0 0 0 43 64 1 0 0 0 0 8 65 1 0 0 0 0 1 66 1 0 0 0 0 7 67 1 0 0 0 0 7 68 1 0 0 0 0 7 69 1 0 0 0 0 11 70 1 0 0 0 0 14 71 1 0 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 21 81 1 0 0 0 0 22 82 1 0 0 0 0 22 83 1 0 0 0 0 22 84 1 0 0 0 0 23 85 1 0 0 0 0 23 86 1 0 0 0 0 23 87 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 25 90 1 0 0 0 0 25 91 1 0 0 0 0 26 92 1 0 0 0 0 26 93 1 0 0 0 0 27 94 1 0 0 0 0 27 95 1 0 0 0 0 28 96 1 0 0 0 0 28 97 1 0 0 0 0 29 98 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 32101 1 0 0 0 0 34102 1 0 0 0 0 35103 1 0 0 0 0 36104 1 0 0 0 0 37105 1 0 0 0 0 37106 1 0 0 0 0 37107 1 0 0 0 0 38108 1 0 0 0 0 39109 1 0 0 0 0 40110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 0 0 0 0 43115 1 0 0 0 0 44116 1 0 0 0 0 45117 1 0 0 0 0 46118 1 0 0 0 0 47119 1 0 0 0 0 48120 1 0 0 0 0 49121 1 0 0 0 0 54122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 56125 1 0 0 0 0 56126 1 0 0 0 0 56127 1 0 0 0 0 58128 1 0 0 0 0 58129 1 0 0 0 0 58130 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 63134 1 0 0 0 0 63135 1 0 0 0 0 63136 1 0 0 0 0 64137 1 0 0 0 0 65138 1 0 0 0 0 M END > 166905 > CCCCCCN(CCCCCC)N=CC1=C2NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]3(C)OC4=C(C3=O)C(=C1O)C(=C2O)C(=C4C)O)C > 7054250395dd882d $$$$ 166906 ROtclserve11150011382D 0 0.00000 0.000001128320 26 25 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 166906 > CCC(=O)NCCSC(=O)C#CC > 0fdeabccdfafce0d $$$$ 167055 ROtclserve11150011382D 0 0.00000 0.000001128325 59 64 0 0 0 0 0 0 0 0 1 V2000 4.5949 2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 0.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 4.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 5.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 5.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 4.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 4.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9820 5.3149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0799 5.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 1.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 2.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 3.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8538 6.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8499 5.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -5.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -5.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -6.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -5.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -3.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 -3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -4.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5347 -1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 -1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 2.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 1.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 1.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 1.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 3.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 5.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4772 6.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 6.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 1.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4738 6.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8562 7.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2338 6.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -3.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -1.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -6.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -7.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 -7.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 -1.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 13 20 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 26 33 2 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 27 36 1 0 0 0 0 35 37 1 0 0 0 0 29 37 1 0 0 0 0 37 38 2 0 0 0 0 24 38 1 0 0 0 0 38 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 8 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 39 59 1 0 0 0 0 M END > 167055 > CO[CH]1CC(=O)C2=C(C(=C3O[C]4(C[CH](O)C5=C(O4)C(=C6C(=O)OC(=CC6=C5)C(=O)OC)O)CC3=C2O)O)C1=O > 34df2c28d211e03f $$$$ 167056 ROtclserve11150011382D 0 0.00000 0.000001128350 27 28 0 0 0 0 0 0 0 0 1 V2000 6.1591 -1.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 0.2332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4336 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 1.1992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6878 2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 1.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 0.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 0.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 -0.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 2.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 2.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8477 0.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 1.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7855 -1.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 -0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 167056 > 469-74-9 > CC1(C)[CH]2CC[C](C2)(C(O)=O)C1=O > 806057274fee356f $$$$ 167057 ROtclserve11150011382D 0 0.00000 0.000001128356 22 23 0 0 0 0 0 0 0 0 1 V2000 5.8550 0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 0.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.4019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -1.5972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.5972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.5972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 2.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 167057 > OC(=O)CN1C2=NC(=C(Cl)N=C2N=C1C(F)(F)F)Cl > db4bb64062a24eb9 $$$$ 167058 ROtclserve11150011382D 0 0.00000 0.000001128373 17 18 0 0 0 0 0 0 0 0 1 V2000 6.3695 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -0.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 1.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 1.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -0.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 6 11 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > 167058 > 55457-11-9 > CC1=NN2C(=O)N=CNC2=C1 > 2065fa23982618b7 $$$$ 167059 ROtclserve11150011382D 0 0.00000 0.000001128374 16 17 0 0 0 0 0 0 0 0 1 V2000 7.6279 -1.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.4884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 10 14 1 0 0 0 0 2 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 167059 > 53338-43-5 > FC(F)C1=NC2=NC(=C(Cl)N=C2N1)Cl > b1f0ec7166a09b5f $$$$ 167060 ROtclserve11150011382D 0 0.00000 0.000001128379 22 23 0 0 0 0 0 0 0 0 1 V2000 7.1279 -1.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 0.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -1.3776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 0.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 167060 > 53338-42-4 > FC(F)(F)C(F)(F)C(F)(F)C1=NC2=NC(=C(Cl)N=C2N1)Cl > 4176b3f8b3872835 $$$$ 167061 ROtclserve11150011382D 0 0.00000 0.000001128398 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -1.3865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -2.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -1.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 3.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5892 -0.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4151 -1.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 7 15 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 167061 > CCOC(=O)C1=C2N=CNC(=S)N2N=C1 > e99dd8ac450f45c1 $$$$ 167062 ROtclserve11150011382D 0 0.00000 0.000001128404 15 15 0 0 0 0 0 0 0 0 1 V2000 5.3692 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 167062 > 77668-01-0 > NC(=O)N1N=CC=C1N > ba097008b76b2125 $$$$ 167063 ROtclserve11150011382D 0 0.00000 0.000001128406 14 14 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 167063 > ClC(Cl)C1=NC(=C(N=C1)C#N)Cl > 411c03ce5565a231 $$$$ 167064 ROtclserve11150011382D 0 0.00000 0.000001128409 15 15 0 0 0 0 0 0 0 0 1 V2000 6.3660 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 167064 > 696-75-3 > OC(=O)[CH]1C[CH]1C(O)=O > 9f100bcd8f2d9e71 $$$$ 167065 ROtclserve11150011382D 0 0.00000 0.00000123078 999-99-9 13 12 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 5 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > 167065 > 999-99-9 > Br.C1=CC=NC=C1 > 193a1eb43c251205 $$$$ 167066 ROtclserve11150011382D 0 0.00000 0.000001128437 19 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > 167066 > 34723-82-5 > BrC[CH]1CCCCO1 > 9f2df2c22142fabb $$$$ 167067 ROtclserve11150011382D 0 0.00000 0.000001128450 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 167067 > 5950-19-6 > CC(=O)C(C)(C)Cl > 839aaf739a5f0882 $$$$ 167068 ROtclserve11150011382D 0 0.00000 0.000001128455 19 19 0 0 0 0 0 0 0 0 1 V2000 4.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 167068 > 104-15-4 > CC1=CC=C(C=C1)S(O)(=O)=O > 43c8c31ca2a08212 $$$$ 167069 ROtclserve11150011382D 0 0.00000 0.000001128459 17 17 0 0 0 0 0 0 0 0 1 V2000 3.9538 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -0.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 167069 > CC1=CC=C(C1)C(O)=O > 8746cfb659a971d5 $$$$ 167070 ROtclserve11150011382D 0 0.00000 0.000001128461 16 17 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 167070 > 1074-82-4 > O=C1NC(=O)C2=C1C=CC=C2 > 01ea7581a7889ebe $$$$ 167071 ROtclserve11150011382D 0 0.00000 0.000001128462 22 23 0 0 0 0 0 0 0 0 1 V2000 3.1215 -1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -0.7722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 0.4709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9709 2.4195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.4369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 0.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -2.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -1.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 1.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 167071 > 6435-91-2 > O[CH]1CC[CH]2S[CH]1CC=C2 > de4ca51bd81249cd $$$$ 167072 ROtclserve11150011382D 0 0.00000 0.000001128470 21 22 0 0 0 0 0 0 0 0 1 V2000 3.1215 -2.0849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.1068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4487 0.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1534 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5722 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 2.0849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 1.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 167072 > 14697-77-9 > Cl[CH]1CC[CH]2S[CH]1CC=C2 > 3a581f7955295024 $$$$ 167073 ROtclserve11150011382D 0 0.00000 0.000001128479 24 25 0 0 0 0 0 0 0 0 1 V2000 3.9709 2.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 1.9195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 2.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.2722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4487 -0.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7075 0.9369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -2.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -1.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.4551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.5083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 167073 > 6435-92-3 > O[CH]1CC[CH]2C=CC[CH]1S2(=O)=O > 14f7568b057842b4 $$$$ 167074 ROtclserve11150011382D 0 0.00000 0.000001128484 21 21 0 0 0 0 0 0 0 0 2 V2000 2.0000 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167074 > 33499-32-0 > CON=CC1=CC=C(C=C1)[N+]([O-])=O > 8d5e065e6ec3c68b $$$$ 167075 ROtclserve11150011382D 0 0.00000 0.000001128486 22 23 0 0 0 0 0 0 0 0 1 V2000 3.9709 2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 1.5849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.3636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7075 0.6023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -1.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 167075 > O=C1CC[CH]2C=CC[CH]1S2(=O)=O > 567cae4507fcf8de $$$$ 167076 ROtclserve11150011382D 0 0.00000 0.000001128489 22 22 0 0 0 0 0 0 0 0 1 V2000 5.6131 0.1622 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2304 -0.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -1.4688 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -0.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -1.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -1.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 1.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 1.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 1.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 1.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 167076 > 24165-06-8 > Br[CH]1CCC=CCC[CH]1Br > 09c0d59f3d72962d $$$$ 167077 ROtclserve11150011382D 0 0.00000 0.000001128501 20 21 0 0 0 0 0 0 0 0 1 V2000 3.1215 -2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9709 2.0849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.1023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1534 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 1.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 167077 > 24173-42-0 > O=C1CC[CH]2S[CH]1CC=C2 > 9f844ab73c4ee0dc $$$$ 167078 ROtclserve11150011382D 0 0.00000 0.000001128505 23 24 0 0 0 0 0 0 0 0 1 V2000 3.9709 2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 1.5849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.5849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.6068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 -0.3636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7075 0.6023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1045 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -1.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -1.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 167078 > 15298-66-5 > Cl[CH]1CC[CH]2C=CC[CH]1S2(=O)=O > c23d5a1fd7a6928a $$$$ 167079 ROtclserve11150011382D 0 0.00000 0.000001128510 24 24 0 0 0 0 0 0 0 0 1 V2000 6.6131 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2304 -0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3066 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3827 0.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3066 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 1.6310 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -1.6310 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -0.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 -1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 0.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 1.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 2 1 1 0 0 0 0 3 12 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 167079 > 3194-57-8 > Br[CH]1CC[CH](Br)[CH](Br)CC[CH]1Br > 558445970cefb70d $$$$ 167080 ROtclserve11150011382D 0 0.00000 0.000001128534 21 21 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 167080 > 34233-75-5 > CC=NCC1=CC=CC=C1 > 62435bccb717d3c3 $$$$ 167081 ROtclserve11150011382D 0 0.00000 0.000001128546 31 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 167081 > 25544-79-0 > CCCCNC(=O)NNC(=O)OCC > f69e64d6dd8d7c80 $$$$ 167082 ROtclserve11150011382D 0 0.00000 0.000001128553 22 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 167082 > 20432-26-2 > CC=C(C(O)=O)C1=CC=CC=C1 > 23e381762a688bb9 $$$$ 167083 ROtclserve11150011382D 0 0.00000 0.000001128555 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 167083 > CC=CC1=C(C=CC=C1)C(C)=O > 99a11262184db832 $$$$ 167084 ROtclserve11150011382D 0 0.00000 0.000001128558 24 25 0 0 0 0 0 0 0 0 1 V2000 2.7431 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5032 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 1.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 167084 > O[CH]1CCC=C1C2=CC=CC=C2 > 44b486499cb126e3 $$$$ 167085 ROtclserve11150011382D 0 0.00000 0.000001128563 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 167085 > 64878-08-6 > C=CCSCC(=O)C1=CC=CC=C1 > 50954824467178ed $$$$ 167086 ROtclserve11150011382D 0 0.00000 0.000001128588 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 167086 > 2235-83-8 > CC(=O)CCCC1=CC=CC=C1 > 33d2e8483b6c39c9 $$$$ 167087 ROtclserve11150011382D 0 0.00000 0.000001128613 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167087 > 16000-14-9 > C[CH]1CC(=O)C=C(O1)C2=CC=CC=C2 > 3e3dffc848d7b7ac $$$$ 167088 ROtclserve11150011382D 0 0.00000 0.000001128618 24 25 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 0.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 0.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 2.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 167088 > 1601-81-6 > OC(=O)[CH]1C[CH]1C(=O)C2=CC=CC=C2 > f623b2230dfe075b $$$$ 167089 ROtclserve11150011382D 0 0.00000 0.000001128643 28 29 0 0 0 0 0 0 0 0 1 V2000 4.8284 2.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 1.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 -1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -3.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 0.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 3.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -0.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 0.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -3.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -4.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 -3.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 -1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 167089 > 1570-97-4 > OC(=O)C1(CC(C1)C2=CC=CC=C2)C(O)=O > 76de31b9b794606c $$$$ 167090 ROtclserve11150011382D 0 0.00000 0.000001128667 37 38 0 0 0 0 0 0 0 0 1 V2000 8.2724 2.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8170 2.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 2.1086 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 -0.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6056 0.7517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1278 2.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 1.7176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7291 1.2700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2784 -1.4696 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3103 -0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 3.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7832 2.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4348 2.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8481 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 1.5213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 0.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 0.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -0.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 1.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 2.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3457 1.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -3.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -4.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -4.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -0.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7525 -0.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6399 0.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 2 19 2 0 0 0 0 1 4 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 167090 > 10299-45-3 > CC(=O)O[Hg][CH]1CC[CH]2O[CH]1CC[CH]2[Hg]OC(C)=O > 5c777035ffa288b9 $$$$ 167091 ROtclserve11150011382D 0 0.00000 0.000001128689 15 15 0 0 0 0 0 0 0 0 1 V2000 6.3660 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 1.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 167091 > 696-74-2 > OC(=O)[CH]1C[CH]1C(O)=O > 9f100bcd8f2d9e71 $$$$ 167092 ROtclserve11150011382D 0 0.00000 0.000001128714 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 167092 > 40318-20-5 > NC1=C(C=CC=C1)C(=O)C2=CC=CC=C2 > 6168458421f0b1f8 $$$$ 167093 ROtclserve11150011382D 0 0.00000 0.000001128718 23 25 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.2962 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.9128 -0.8879 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8257 -0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4157 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 1.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 2.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -2.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 1 2 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167093 > 832-80-4 > [N-]=[N+]=C1C2=C(C=CC=C2)C3=CC=CC=C13 > 728ca3be747408fc $$$$ 167094 ROtclserve11150011382D 0 0.00000 0.000001128719 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 167094 > 56157-71-2 > C(NNCC1=CC=CC=C1)C2=CC=CC=C2 > 9d9ac8bb7ad47d75 $$$$ 167095 ROtclserve11150011382D 0 0.00000 0.000001128736 29 31 0 0 0 0 0 0 0 0 2 V2000 5.6622 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.3184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1622 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 1.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M CHG 1 10 1 M END > 167095 > 3815-83-6 > OC1=C(C2=CC=CC=C2)[N+](=NO1)C3=CC=CC=C3 > ab34d2f8acc00376 $$$$ 167096 ROtclserve11150011382D 0 0.00000 0.000001128738 30 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 167096 > 18521-13-6 > OC(=O)[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 7dbca31fbca67430 $$$$ 167097 ROtclserve11150011382D 0 0.00000 0.000001128763 31 33 0 0 0 0 0 0 0 0 1 V2000 4.2321 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 167097 > 78419-62-2 > OC[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 59bd996f10356505 $$$$ 167098 ROtclserve11150011382D 0 0.00000 0.000001128788 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 167098 > 1860-17-9 > CC1=CC=C(C=C1)C=CC2=CC=CC=C2 > d7171b366e06e402 $$$$ 167099 ROtclserve11150011382D 0 0.00000 0.000001128789 37 38 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M CHG 1 2 1 M END > 167099 > C[N+](C)(C)C(=NC1=CC=CC=C1)C2=CC=CC=C2 > 00d0b210cbba6c9d $$$$ 167100 ROtclserve11150011382D 0 0.00000 0.000001128790 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 167100 > 5209-18-7 > C(C=CC1=CC=CC=C1)C2=CC=CC=C2 > 7e33581ed856daf9 $$$$ 167101 ROtclserve11150011382D 0 0.00000 0.000001128801 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 167101 > 22835-64-9 > OCC(=CC1=CC=CC=C1)C2=CC=CC=C2 > 445691d278168dd9 $$$$ 167102 ROtclserve11150011382D 0 0.00000 0.000001128806 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 167102 > 1755-47-1 > O=CC(=CC1=CC=CC=C1)C2=CC=CC=C2 > efc1324c5da1d28c $$$$ 167103 ROtclserve11150011382D 0 0.00000 0.000001128809 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 167103 > 1817-49-8 > O[CH](C#CC1=CC=CC=C1)C2=CC=CC=C2 > 89980a46e0154cf8 $$$$ 167104 ROtclserve11150011382D 0 0.00000 0.000001128825 30 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 167104 > 51659-21-3 > O=C([CH]1N[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 2ec0a4b1d5ff65df $$$$ 167105 ROtclserve11150011382D 0 0.00000 0.000001128849 33 34 0 0 0 0 0 0 0 0 1 V2000 3.0000 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 0.7010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8660 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -1.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167105 > O[CH](C1=CC=CC=C1)[C](O)(C(O)=O)C2=CC=CC=C2 > 95c11558462368fc $$$$ 167106 ROtclserve11150011382D 0 0.00000 0.000001128871 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167106 > O[CH](C(=C)C(=O)C1=CC=CC=C1)C2=CC=CC=C2 > 316be8ad6eeae985 $$$$ 167107 ROtclserve11150011382D 0 0.00000 0.000001128886 28 29 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 167107 > 614-47-1 > O=C(C=CC1=CC=CC=C1)C2=CC=CC=C2 > 7c0c95d69f6ee2a2 $$$$ 167108 ROtclserve11150011382D 0 0.00000 0.000001128887 30 32 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 167108 > 53884-88-1 > OC(=O)[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 7dbca31fbca67430 $$$$ 167109 ROtclserve11150011382D 0 0.00000 0.000001128912 41 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 167109 > 36728-20-8 > COC1=CC=C(C=C1)C(=O)N=C(C2=CC=CC=C2)C3=CC=CC=C3 > 7c985f75275fd806 $$$$ 167110 ROtclserve11150011382D 0 0.00000 0.000001128917 33 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 12 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M CHG 1 12 1 M END > 167110 > CC(CC1=CC=CC=C1)=N[N+](C)(C)C > 428b72f0b9427a67 $$$$ 167111 ROtclserve11150011382D 0 0.00000 0.000001128922 42 44 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167111 > 34877-80-0 > O=C(C[CH](C#CC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3 > da9a5fa1dd717bb5 $$$$ 167112 ROtclserve11150011382D 0 0.00000 0.000001128936 32 35 0 0 0 0 0 0 0 0 1 V2000 4.6730 -0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -1.5356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -0.5356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0852 -1.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 1.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 2.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 -2.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -1.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -0.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -0.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6031 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 2.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 2.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 1.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -0.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -0.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 1 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167112 > 36879-67-1 > C1N=C(C2=CC=CC=C2)[C]3(CN13)C4=CC=CC=C4 > c21f57a3a09ba935 $$$$ 167113 ROtclserve11150011382D 0 0.00000 0.000001128940 20 21 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 167113 > 1198-98-7 > CC1=NC(=NO1)C2=CC=CC=C2 > 3b44d498ccf93714 $$$$ 167114 ROtclserve11150011382D 0 0.00000 0.00000123127 999-99-9 46 48 0 0 0 0 0 0 0 0 1 V2000 3.1215 -2.0849 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 1.4933 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 11.1168 -2.0903 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9828 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6168 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5050 2.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8148 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2417 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0736 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6168 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 1.3738 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 -0.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 0.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 0.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3068 -1.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4533 0.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 -1.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7245 -1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6027 -1.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4061 -0.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 0.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 -0.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6218 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6649 0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2857 0.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9968 0.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 167114 > 999-99-9 > IC1CCC(I)C2CCC1O2.IC3CCC4OC3CCC4I > e88ee35cb3d968a9 $$$$ 167115 ROtclserve11150011382D 0 0.00000 0.000001128952 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 167115 > 42968-14-9 > CC(=O)C(C)=CC1=CC=CC=C1 > 4415087886b1f749 $$$$ 167116 ROtclserve11150011382D 0 0.00000 0.000001128955 28 29 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167116 > [O-][N+](CC1=CC=CC=C1)=NC2=CC=CC=C2 > 3def3fe2b171a24a $$$$ 167117 ROtclserve11150011382D 0 0.00000 0.000001128969 23 24 0 0 0 0 0 0 0 0 1 V2000 2.5000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167117 > 935-64-8 > OC1(CCC1)C2=CC=CC=C2 > b3cef76feecd27be $$$$ 167118 ROtclserve11150011382D 0 0.00000 0.000001128975 33 35 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 2 11 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167118 > O=C1C[CH](OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3 > 6cfc0cd0ad5f26d9 $$$$ 167119 ROtclserve11150011382D 0 0.00000 0.000001128990 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 12 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 167119 > 21596-41-8 > BrCC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 3c56d66b2fb8b6f4 $$$$ 167120 ROtclserve11150011382D 0 0.00000 0.000001128995 32 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167120 > 93022-04-9 > O=C(C[CH]1O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > e68458ff80486ca1 $$$$ 167121 ROtclserve11150011382D 0 0.00000 0.000001129020 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 1 1 0 0 0 0 12 13 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167121 > 14181-93-2 > BrC[CH]([CH](Br)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 117b6e3763c54059 $$$$ 167122 ROtclserve11150011382D 0 0.00000 0.000001129041 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167122 > 10325-65-2 > CC1=CC=C(C=C1)C(=O)[CH](Br)[CH](Br)C2=CC=CC=C2 > 80aab6481c38e29e $$$$ 167123 ROtclserve11150011382D 0 0.00000 0.000001129049 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 167123 > 58940-87-7 > NC(=CC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > db7dab51ef3a1c5a $$$$ 167124 ROtclserve11150011382D 0 0.00000 0.000001129051 28 30 0 0 0 0 0 0 0 0 1 V2000 4.6260 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 167124 > 2348-77-8 > O=C1C=C(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3 > 28df0e412ab4f4a4 $$$$ 167125 ROtclserve11150011382D 0 0.00000 0.000001129052 34 35 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167125 > 2085-99-6 > O[CH](C=C[CH](O)C1=CC=CC=C1)C2=CC=CC=C2 > 0a26c578addb672c $$$$ 167126 ROtclserve11150011382D 0 0.00000 0.000001129070 32 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 1.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167126 > CC(=O)[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > e0a4748b797f8c8b $$$$ 167127 ROtclserve11150011382D 0 0.00000 0.000001129095 35 37 0 0 0 0 0 0 0 0 1 V2000 4.2294 -0.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.7902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1974 0.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0064 0.7902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 1.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5942 -0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.7413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -0.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 8 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 167127 > 23877-34-1 > O=C([CH]1CSS(=O)(=O)[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 3236462302bdda97 $$$$ 167128 ROtclserve11150011382D 0 0.00000 0.000001129109 32 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 1.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 167128 > 23265-28-3 > BrC[C]1(O[CH]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3 > 4f0945698676657e $$$$ 167129 ROtclserve11150011382D 0 0.00000 0.000001129125 33 35 0 0 0 0 0 0 0 0 1 V2000 4.2294 -0.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.7902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1974 0.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0064 0.7902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.7413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -0.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167129 > 21551-57-5 > O=C([CH]1CSS[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 3b9a6774e8f89558 $$$$ 167130 ROtclserve11150011382D 0 0.00000 0.000001129148 31 33 0 0 0 0 0 0 0 0 1 V2000 4.6701 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 -4.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -4.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -4.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 0.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 167130 > 16112-19-9 > CC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=CC=C3 > 1196b67166f1a6ea $$$$ 167131 ROtclserve11150011382D 0 0.00000 0.000001129149 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 167131 > 1722-69-6 > CC(=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2 > 765bcffd29e4534e $$$$ 167132 ROtclserve11150011382D 0 0.00000 0.000001129152 32 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167132 > 3420-38-0 > O=C(C[CH]1O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > e68458ff80486ca1 $$$$ 167133 ROtclserve11150011382D 0 0.00000 0.000001129177 37 39 0 0 0 0 0 0 0 0 1 V2000 2.1340 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 167133 > O=C(C(CN1CC1)=CC2=CC=CC=C2)C3=CC=CC=C3 > 24d32c3ef124cbca $$$$ 167134 ROtclserve11150011382D 0 0.00000 0.000001129187 35 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3306 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -2.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 167134 > 7136-88-1 > O[C]1(CC(=O)O[CH]2O[C]12C3=CC=CC=C3)C4=CC=CC=C4 > fd6d2bd6005cbf90 $$$$ 167135 ROtclserve11150011382D 0 0.00000 0.000001129200 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 2 1 1 0 0 0 0 3 13 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 167135 > 32045-75-3 > CC1=CC=C(C=C1)[CH](Br)[CH](Br)C(=O)C2=CC=C(C)C=C2 > 04eebed7d257761c $$$$ 167136 ROtclserve11150011382D 0 0.00000 0.000001129214 31 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167136 > 17372-52-0 > O=C1OC(=CC(=C1)C2=CC=CC=C2)C3=CC=CC=C3 > f1f7dd04451f89e8 $$$$ 167137 ROtclserve11150011382D 0 0.00000 0.000001129216 31 33 0 0 0 0 0 0 0 0 1 V2000 8.1654 1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5512 0.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167137 > 52101-33-4 > O=CC1=C(C2=CC=CC=C2)C(=CO1)C3=CC=CC=C3 > 3bdc539ef6b946a0 $$$$ 167138 ROtclserve11150011382D 0 0.00000 0.000001129219 32 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -2.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 167138 > 6496-80-6 > O=C1O[CH]2O[C]2(C3=CC=CC=C3)C(=C1)C4=CC=CC=C4 > e4e8d68c6fb3233b $$$$ 167139 ROtclserve11150011382D 0 0.00000 0.000001129225 46 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 167139 > 6372-58-3 > CC1=CC=C(C=C1)C(=O)[CH]2[CH](N2CC3=CC=CC=C3)C4=CC=CC=C4 > 646b4af909ac2d20 $$$$ 167140 ROtclserve11150011382D 0 0.00000 0.000001129248 31 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167140 > 17372-49-5 > O=C1OC(=CC=C1C2=CC=CC=C2)C3=CC=CC=C3 > 824e7844e9a19412 $$$$ 167141 ROtclserve11150011382D 0 0.00000 0.000001129250 31 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167141 > OC(=O)C(=CC#CC1=CC=CC=C1)C2=CC=CC=C2 > afcf82a2f40eaf57 $$$$ 167143 ROtclserve11150011382D 0 0.00000 0.000001129256 42 44 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 8 4 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 167143 > CC(C)(C)OC(=O)[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 8de22fb45f60677c $$$$ 167144 ROtclserve11150011382D 0 0.00000 0.000001129265 45 46 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 167144 > CC(C)(C)NCC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 85f1de19e3f45684 $$$$ 167145 ROtclserve11150011382D 0 0.00000 0.000001129269 45 47 0 0 0 0 0 0 0 0 1 V2000 6.9142 -0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 0.5545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7071 -0.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -0.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 0.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 167145 > 10235-75-3 > CC(C)(C)N1C[CH]([CH]1C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > a408d3bf8a39eb28 $$$$ 167146 ROtclserve11150011382D 0 0.00000 0.000001129287 44 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -1.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 167146 > CC(C)(C)N1[CH]([CH]1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > ad7fc96872e92457 $$$$ 167147 ROtclserve11150011382D 0 0.00000 0.000001129292 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 167147 > COC1=CC=CC(=C1)C(=NC(=O)C2=CC=CC=C2)C3=CC=CC=C3 > f6440c388a69a16b $$$$ 167148 ROtclserve11150011382D 0 0.00000 0.000001129297 41 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 167148 > 14436-08-9 > CC(=CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)C3=CC=CC=C3 > 3403d53c8a7caf3d $$$$ 167149 ROtclserve11150011382D 0 0.00000 0.000001129301 45 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 167149 > 804-35-3 > O=C([CH]1[CH](N1CC2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 9245dc3d6e3fc426 $$$$ 167150 ROtclserve11150011382D 0 0.00000 0.000001129326 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 167150 > O=C(C=C(NC1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3 > 814ecc9cdf18d2cf $$$$ 167151 ROtclserve11150011382D 0 0.00000 0.000001129328 45 48 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 167151 > 980-55-2 > O=C([CH]1[CH](N1CC2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 9245dc3d6e3fc426 $$$$ 167152 ROtclserve11150011382D 0 0.00000 0.000001129353 30 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 167152 > O=C([CH]1N[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 2ec0a4b1d5ff65df $$$$ 167153 ROtclserve11150011382D 0 0.00000 0.000001129377 42 45 0 0 0 0 0 0 0 0 1 V2000 4.2321 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.9330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167153 > CC1=CC=C(C=C1)[CH]2O[C]2(C(=O)C3=CC=CC=C3)C4=CC=CC=C4 > 82a710c79609022b $$$$ 167154 ROtclserve11150011382D 0 0.00000 0.000001129392 49 52 0 0 0 0 0 0 0 0 1 V2000 3.5000 -0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7071 -0.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4142 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 0.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 -0.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 1.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 1.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4968 1.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8066 2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8892 0.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8892 0.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8066 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4968 -0.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 -0.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 167154 > 18599-85-4 > O=C([CH]1CN(C2CCCCC2)[CH]1C3=CC=CC=C3)C4=CC=CC=C4 > 0d209711cd505361 $$$$ 167155 ROtclserve11150011382D 0 0.00000 0.000001129406 41 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 167155 > CC1=CC=C(C=C1)C(=O)C(=CC2=CC=CC=C2)C3=CC=CC=C3 > c8a16daacd24c195 $$$$ 167156 ROtclserve11150011382D 0 0.00000 0.000001129409 36 37 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3660 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 3 5 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M CHG 1 5 1 M END > 167156 > 33777-77-4 > CC(=N[N+](C)(C)C)C1=CC2=C(C=CC=C2)C=C1 > 91280e40688c3ff2 $$$$ 167157 ROtclserve11150011382D 0 0.00000 0.000001129412 43 46 0 0 0 0 0 0 0 0 1 V2000 8.1962 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 167157 > 6372-57-2 > O=C([CH]1[CH](N1CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 77f40e179047d5fc $$$$ 167158 ROtclserve11150011382D 0 0.00000 0.000001129431 41 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 167158 > CC1=CC=C(C=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3 > 3480f49fac2b99e8 $$$$ 167159 ROtclserve11150011382D 0 0.00000 0.00000123171 21382-83-2 48 50 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 -1.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 0.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8503 0.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5713 -0.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0488 0.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 15 22 2 0 0 0 0 17 23 2 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 167159 > 21382-83-2 > CCOC(=O)CP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > cdd6818e2d5ee5f2 $$$$ 167160 ROtclserve11150011382D 0 0.00000 0.000001129434 46 49 0 0 0 0 0 0 0 0 1 V2000 6.4641 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0981 0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 167160 > 2211-61-2 > O=C([CH]1[CH](N1C2CCCCC2)C3=CC=CC=C3)C4=CC=CC=C4 > 1b6edbfbb6b40fb7 $$$$ 167161 ROtclserve11150011382D 0 0.00000 0.000001129448 43 45 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 167161 > CC1=CC=C(C=C1)C(=O)[CH]([CH](Cl)C2=CC=CC=C2)C3=CC=CC=C3 > e52a9923f98f5fa1 $$$$ 167162 ROtclserve11150011382D 0 0.00000 0.000001129453 48 50 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 167162 > 14802-32-5 > CC1=CC=C(C=C1)C(=O)CN(CC2=CC=CC=C2)CC3=CC=CC=C3 > 894fce902b1eb52a $$$$ 167163 ROtclserve11150011382D 0 0.00000 0.000001129478 46 49 0 0 0 0 0 0 0 0 1 V2000 8.1962 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 167163 > 7570-77-6 > CC1=CC=C(C=C1)[CH]2[CH](N2CC3=CC=CC=C3)C(=O)C4=CC=CC=C4 > c12faab5c0d3ca17 $$$$ 167164 ROtclserve11150011382D 0 0.00000 0.000001129498 46 49 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 167164 > 6476-13-7 > CC1=CC=C(C=C1)C(=O)[CH]2[CH](N2CC3=CC=CC=C3)C4=CC=CC=C4 > 646b4af909ac2d20 $$$$ 167165 ROtclserve11150011382D 0 0.00000 0.000001129523 56 59 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 167165 > 32349-49-8 > COC1=CC=C(C=C1)N=C(C2=CC=CC=C2)C(=NC3=CC=C(OC)C=C3)C4=CC=CC=C4 > adedd04672593236 $$$$ 167166 ROtclserve11150011382D 0 0.00000 0.000001129524 51 55 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 167166 > 33524-67-3 > O=C1OC(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > b411b150914b5b39 $$$$ 167167 ROtclserve11150011382D 0 0.00000 0.000001129526 49 52 0 0 0 0 0 0 0 0 1 V2000 5.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -2.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -1.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 1 4 2 0 0 0 0 1 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 167167 > 859-65-4 > O=C(C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 84bf1530dd85316f $$$$ 167168 ROtclserve11150011382D 0 0.00000 0.000001129533 53 57 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 167168 > 56406-88-3 > OC1=C(C2=CC=CC=C2)C(=C(C3=CC=CC=C3)C(=C1)C4=CC=CC=C4)C5=CC=CC=C5 > f679286623a7816c $$$$ 167169 ROtclserve11150011382D 0 0.00000 0.000001129535 55 59 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 167169 > O=C1[CH]([CH](CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > d387477eefd5d70c $$$$ 167170 ROtclserve11150011382D 0 0.00000 0.000001129546 53 57 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 167170 > 913-63-3 > OC1=C(C2=CC=CC=C2)C(=CC(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 3ed5ea38f2423329 $$$$ 167171 ROtclserve11150011382D 0 0.00000 0.000001129556 49 51 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 167171 > CC(C)[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > 8837676598222d51 $$$$ 167172 ROtclserve11150011382D 0 0.00000 0.000001129559 54 57 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 9 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 8 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 5 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 167172 > C(N=CC1=C(C=CC=C1)C2=C(C=CC=C2)C=NCC3=CC=CC=C3)C4=CC=CC=C4 > 0e149498799e5769 $$$$ 167173 ROtclserve11150011382D 0 0.00000 0.000001129571 46 50 0 0 0 0 0 0 0 0 1 V2000 4.3801 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3492 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6080 -2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 2.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 3.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 3.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 1.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 2.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 3.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 2.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -2.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 -3.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7876 -3.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2069 -1.9188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 -0.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 -2.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -3.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -2.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 -1.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.9188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 1 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 7 26 1 0 0 0 0 25 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 5 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 167173 > 7139-42-6 > C1=CC=C(C=C1)C2=C3C=CC=CC3=NC(=C4C=CC=CC4=N2)C5=CC=CC=C5 > 8fc1273b6b1c8ac6 $$$$ 167174 ROtclserve11150011382D 0 0.00000 0.000001129572 51 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 167174 > 7731-74-0 > O=C(C1=CC=CC=C1)[C]2(O[C]2(C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > f48cc4a871a50cda $$$$ 167175 ROtclserve11150011382D 0 0.00000 0.000001129590 43 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 167175 > C[CH]([CH](Cl)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)C3=CC=CC=C3 > f1c643f11a2a6f01 $$$$ 167176 ROtclserve11150011382D 0 0.00000 0.000001129612 62 66 0 0 0 0 0 0 0 0 1 V2000 5.8191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 0.3420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9324 1.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8721 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 2.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9855 2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7515 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5248 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1172 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0569 -1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2306 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4645 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 0.7405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4575 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 3.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3341 2.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0095 -2.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -1.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8132 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 0.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5305 0.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0528 0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 4 33 1 0 0 0 0 33 34 2 0 0 0 0 7 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 167176 > N([CH](C1=CC=CC=C1)C(NC2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 5ddd1f23a82c94e6 $$$$ 167177 ROtclserve11150011382D 0 0.00000 0.00000123189 999-99-9 62 64 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 2 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 28 31 1 0 0 0 0 33 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 167177 > 999-99-9 > CC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2.CC(=CC3=CC=CC=C3)C(=O)C4=CC=CC=C4 > ebf5b80fb3566de2 $$$$ 167178 ROtclserve11150011382D 0 0.00000 0.000001129622 68 71 0 0 0 0 0 0 0 0 1 V2000 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 21 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 6 32 1 0 0 0 0 32 33 2 0 0 0 0 3 33 1 0 0 0 0 2 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 167178 > 74478-18-5 > CN(C)C1=CC=C(C=C1)[CH](NC2=CC=CC=C2)[CH](NC3=CC=CC=C3)C4=CC=C(C=C4)N(C)C > ceb0fba127561a07 $$$$ 167179 ROtclserve11150011382D 0 0.00000 0.000001129646 40 43 0 0 0 0 0 0 0 0 1 V2000 5.6622 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9310 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 8 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 167179 > 15811-37-7 > C1=CC=C(C=C1)N2C=C(C=C2C3=CC=CC=C3)C4=CC=CC=C4 > c082e58191b24460 $$$$ 167180 ROtclserve11150011382D 0 0.00000 0.000001129648 46 49 0 0 0 0 0 0 0 0 1 V2000 6.4712 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7361 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2027 1.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 -0.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 0.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5439 -0.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2902 -0.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0698 -0.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 167180 > 61165-31-9 > C1CCC(CC1)N2C=CC(=C2C3=CC=CC=C3)C4=CC=CC=C4 > c3e14ea0a7b70c9c $$$$ 167181 ROtclserve11150011382D 0 0.00000 0.000001129654 17 16 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > 167181 > 29547-04-4 > COC(=O)[CH](Br)CCBr > b6489f10e75b8fd5 $$$$ 167182 ROtclserve11150011382D 0 0.00000 0.000001129671 26 26 0 0 0 0 0 0 0 0 1 V2000 5.5731 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 2.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 1.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1589 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1931 1.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 1.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 2.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 2.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 2.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 0.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -0.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 0.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 0.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 0.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 2.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 2.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 167182 > 18085-38-6 > CC(C)(C)N1CC[CH]1C(O)=O > 0d6f471b129017ae $$$$ 167183 ROtclserve11150011382D 0 0.00000 0.000001129676 41 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 167183 > CC=C(C(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=CC=C3 > 92ab867aaf7e6a5e $$$$ 167184 ROtclserve11150011382D 0 0.00000 0.000001129678 13 13 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 0.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > 167184 > O=S1(=O)CC(C1)C#N > e1f5efdfa76fc77b $$$$ 167185 ROtclserve11150011382D 0 0.00000 0.000001129682 29 30 0 0 0 0 0 0 0 0 1 V2000 4.0000 0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 2.6206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 3.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 3.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 3.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 1.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 1.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 12 17 1 0 0 0 0 2 11 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 167185 > 66892-74-8 > CC1=CC=C(C=C1)S(=O)(=O)OC2CS(=O)(=O)C2 > ad8c26016b2ef72b $$$$ 167186 ROtclserve11150011382D 0 0.00000 0.000001129704 33 36 0 0 0 0 0 0 0 0 1 V2000 4.3640 -2.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -1.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6241 -0.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3312 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 0.2490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0852 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 2.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 -1.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 1.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 2.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 2.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6031 0.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -0.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 2.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 2.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 1.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 0.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -0.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167186 > O=C1C[CH](C2=CC=CC=C2)[C]3(O[CH]13)C4=CC=CC=C4 > 016ed3ff2bb6c14c $$$$ 167187 ROtclserve11150011382D 0 0.00000 0.000001129717 26 26 0 0 0 0 0 0 0 0 1 V2000 7.9142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2942 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2942 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 0.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 167187 > 17358-76-8 > CC(C)(C)N1CC(C1)C(O)=O > 3b312d38d58a26d5 $$$$ 167188 ROtclserve11150011382D 0 0.00000 0.00000123200 999-99-9 68 74 0 0 0 0 0 0 0 0 1 V2000 2.3601 4.1377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -4.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7739 4.1377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4138 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0611 2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3701 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0100 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9610 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4222 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9610 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8276 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0100 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3701 -2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4138 -3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0611 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -4.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 3.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 1.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 0.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -0.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -1.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -1.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -2.8498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -3.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -4.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -4.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4759 3.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3079 1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9765 1.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2131 0.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2131 -1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 -0.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3976 -1.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3079 -1.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9765 -2.8498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 -3.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4759 -4.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -4.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 18 19 1 0 0 0 0 25 26 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 37 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 167188 > 999-99-9 > ClC1=CC=C(C=C1)C2=CC(C3CC23)C4=CC=CC=C4.ClC5=CC=C(C=C5)C6=CC(C7CC67)C8=CC=CC=C8 > ed601301a93cb332 $$$$ 167189 ROtclserve11150011382D 0 0.00000 0.000001129735 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 167189 > NC(=CC(Cl)=O)C(=O)C1=CC=CC=C1 > 1bf5e8d1bbc5bdbb $$$$ 167190 ROtclserve11150011382D 0 0.00000 0.00000123202 999-99-9 76 80 0 0 0 0 0 0 0 0 1 V2000 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0823 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7023 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0403 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2803 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 2 0 0 0 0 37 40 2 0 0 0 0 7 8 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 27 28 2 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 4 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > 167190 > 999-99-9 > CC1N=C(C2=CC=CC=C2)C(=NC1C)C3=CC=CC=C3.CC4N=C(C5=CC=CC=C5)C(=NC4C)C6=CC=CC=C6 > 63e4ecd41e8437ed $$$$ 167191 ROtclserve11150011382D 0 0.00000 0.000001129748 49 51 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 167191 > 69576-65-4 > CC(=O)N[CH]([CH](NC(=O)C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3 > 76e7e7ad6f5fafde $$$$ 167192 ROtclserve11150011382D 0 0.00000 0.000001129762 32 35 0 0 0 0 0 0 0 0 1 V2000 3.2872 -3.1867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.9266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5472 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -1.4266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4138 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4138 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -0.6176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6473 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 3.1867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -1.4266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 -0.8277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -2.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 -2.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 -1.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 -0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -0.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 14 13 1 0 0 0 0 4 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 2 20 2 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 167192 > ClC1=CC=C(C=C1)[CH]2N=C(Cl)[CH]3[CH](N23)C4=CC=CC=C4 > 70ec2c7d088f3674 $$$$ 167193 ROtclserve11150011382D 0 0.00000 0.000001129784 22 24 0 0 0 0 0 0 0 0 1 V2000 6.4138 -0.9511 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5472 -0.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -0.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5472 -1.4511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5962 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.7111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 -1.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -0.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -2.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 3.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 1.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 3 5 1 0 0 0 0 2 5 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 167193 > Cl[CH]1[CH]2N1[CH](N=C2Cl)C3=CC=CC=C3 > 9d5d118042dd22ed $$$$ 167194 ROtclserve11150011382D 0 0.00000 0.000001129800 42 46 0 0 0 0 0 0 0 0 1 V2000 2.3601 4.1377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -0.4755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5472 -0.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 0.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4138 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4138 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -2.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.2845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6473 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -4.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 3.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 1.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 -1.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 0.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 -1.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -1.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -2.8498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -1.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -4.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -4.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -3.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -1.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 2 0 0 0 0 18 17 1 0 0 0 0 8 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 6 23 2 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 167194 > ClC1=CC=C(C=C1)C2=N[CH](N3[CH]([CH]23)C4=CC=CC=C4)C5=CC=CC=C5 > fc25d7d8e1da2434 $$$$ 167195 ROtclserve11150011382D 0 0.00000 0.000001129816 34 36 0 0 0 0 0 0 0 0 1 V2000 4.2294 -0.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6974 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 167195 > O=C([CH]1CCN=C1C2=CC=CC=C2)C3=CC=CC=C3 > 73da8ed0ae1b8bea $$$$ 167196 ROtclserve11150011382D 0 0.00000 0.000001129824 29 31 0 0 0 0 0 0 0 0 1 V2000 4.2601 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 167196 > 670-83-7 > N1C=C(N=C1C2=CC=CC=C2)C3=CC=CC=C3 > 57b7e2a98c84c4e9 $$$$ 167197 ROtclserve11150011382D 0 0.00000 0.000001129825 39 42 0 0 0 0 0 0 0 0 1 V2000 3.8041 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -5.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 5.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -1.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -3.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -4.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -5.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 5.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 4.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 3.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 1.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -0.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -1.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -3.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -4.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 7 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 167197 > N1C=C(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4 > e4bfcb48261254ca $$$$ 167198 ROtclserve11150011382D 0 0.00000 0.000001129827 34 37 0 0 0 0 0 0 0 0 2 V2000 9.9138 -2.2641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4138 -1.3981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9138 -0.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -1.3981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4138 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4138 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -0.8981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5962 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 -1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -0.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 -2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 2.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 4 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167198 > 13591-54-3 > [O-][N+](=O)C1=CC=C(C=C1)[CH]2[CH]3N2CN=C3C4=CC=CC=C4 > de0f1731e0c30250 $$$$ 167199 ROtclserve11150011382D 0 0.00000 0.000001129840 42 43 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 167199 > CC(C)(C)NC(=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > a72a22b1b36c4725 $$$$ 167200 ROtclserve11150011382D 0 0.00000 0.000001129843 42 45 0 0 0 0 0 0 0 0 1 V2000 8.1962 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 167200 > 24290-58-2 > O=C([CH]1[CH](N1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 2c66fc50324802c2 $$$$ 167201 ROtclserve11150011382D 0 0.00000 0.000001129861 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 11 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 167201 > 32147-20-9 > BrC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > ae7670cecddfa683 $$$$ 167202 ROtclserve11150011382D 0 0.00000 0.000001129863 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 167202 > NC(=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > 5e1367a88d9b0a28 $$$$ 167203 ROtclserve11150011382D 0 0.00000 0.000001129865 44 47 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -0.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 4 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 2 20 1 26 -1 M END > 167203 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)N2[CH]([CH]2C(=O)C3=CC=CC=C3)C4=CC=CC=C4 > e10bd3758952f34b $$$$ 167204 ROtclserve11150011382D 0 0.00000 0.000001129878 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 167204 > 614-28-8 > O=C(NC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > fdc2cf49eb02894f $$$$ 167205 ROtclserve11150011382D 0 0.00000 0.000001129879 70 75 0 0 0 0 0 0 0 0 1 V2000 5.7565 0.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 1.6020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.4284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6133 1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -3.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -4.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -4.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -4.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -3.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5221 2.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1649 1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1497 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4917 2.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8489 3.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8641 3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2105 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 3.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 4.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 4.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 3.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 0.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 0.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -2.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -4.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -5.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -4.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -2.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -1.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 0.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 3.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 3.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9529 0.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5482 1.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1023 2.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0610 3.9926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 3.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5938 0.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9984 0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 2.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 4.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 5.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 4.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 3.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 33 34 2 0 0 0 0 27 34 1 0 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 1 41 1 0 0 0 0 4 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > 167205 > 13224-48-1 > O[C](C1=CC=CC=C1)(C2=CC=C(C=C2)C3=CC=CC=C3)[C](O)(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6 > 49d602f68d0ac111 $$$$ 167206 ROtclserve11150011382D 0 0.00000 0.000001129881 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 167206 > 24807-15-6 > O=C(NC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 7e167dda75c21c1c $$$$ 167207 ROtclserve11150011382D 0 0.00000 0.000001129883 43 43 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 167207 > CCOC(OCC)C1=CC=CC=C1.O=CC2=CC=CC=C2 > 300af6ff8199047b $$$$ 167208 ROtclserve11150011382D 0 0.00000 0.000001129884 49 52 0 0 0 0 0 0 0 0 1 V2000 6.4641 2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 0.9330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 167208 > N[CH]([CH]1[CH](N1C2CCCCC2)C3=CC=CC=C3)C4=CC=CC=C4 > f8cdec6e9bd83256 $$$$ 167209 ROtclserve11150011382D 0 0.00000 0.000001129908 32 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 2.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 2.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167209 > 32157-66-7 > CC1=CC=C(C=C1)C(=O)[CH]2O[CH]2C3=CC=CC=C3 > b481e67969eab906 $$$$ 167210 ROtclserve11150011382D 0 0.00000 0.000001129922 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 167210 > COC(=O)N[CH](C=CC1=CC=CC=C1)C2=CC=CC=C2 > c77ef781ff38e612 $$$$ 167211 ROtclserve11150011382D 0 0.00000 0.000001129937 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 167211 > 16635-95-3 > N[CH]([CH](N)C1=CC=CC=C1)C2=CC=CC=C2 > 2c31142c6613aeab $$$$ 167212 ROtclserve11150011382D 0 0.00000 0.000001129957 45 46 0 0 0 0 0 0 0 0 1 V2000 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 167212 > 14182-03-7 > CC(C)(C)NCC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 85f1de19e3f45684 $$$$ 167213 ROtclserve11150011382D 0 0.00000 0.000001129961 56 57 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 167213 > 16331-79-6 > CC(C)(C)N[CH]([CH](NC(C)(C)C)C1=CC=CC=C1)C2=CC=CC=C2 > ef321f35bb877b02 $$$$ 167214 ROtclserve11150011382D 0 0.00000 0.000001129965 56 58 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 17 32 1 0 0 0 0 28 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 38 39 2 0 0 0 0 32 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 38 55 1 0 0 0 0 39 56 1 0 0 0 0 M END > 167214 > OC(=O)C1=CC=CC=C1.O=C(CNC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4 > 39ba895fb34ab97e $$$$ 167215 ROtclserve11150011382D 0 0.00000 0.000001129966 18 19 0 0 0 0 0 0 0 0 1 V2000 3.2543 2.3902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 1.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 -0.4243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3228 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 1.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 167215 > 89856-87-1 > Cl[CH]1[CH]2CC[CH]1C(=O)C2 > 9bd78e4029dc13a1 $$$$ 167216 ROtclserve11150011382D 0 0.00000 0.000001129970 19 20 0 0 0 0 0 0 0 0 1 V2000 7.2887 -1.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 0.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7543 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 -1.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 -0.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -0.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 1.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 167216 > 71162-15-7 > OC(=O)C1[CH]2CC[CH]1C2 > 728b53dcbbdabae1 $$$$ 167217 ROtclserve11150011382D 0 0.00000 0.000001129982 28 30 0 0 0 0 0 0 0 0 1 V2000 8.1724 1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 1.1817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0476 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4836 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.9405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9836 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7093 1.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 0.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -1.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 1.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 3.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 12 14 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 167217 > O[CH]1C[CH]2C[CH]1C=C2C3=CC=CC=C3 > 6beb3520859d8703 $$$$ 167218 ROtclserve11150011382D 0 0.00000 0.000001129986 36 38 0 0 0 0 0 0 0 0 1 V2000 3.9142 0.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -0.8619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 0.8111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 2.7771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 2.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 3.7430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7202 4.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -0.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -4.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 2.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 4.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 5.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 4.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 2.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 3.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 1.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -3.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -4.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -5.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -4.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -2.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 167218 > 51906-26-4 > CC1=CC=C(C=C1)S(=O)(=O)NN=C2[CH]3CC[CH](C3)C2=O > 393e4c3932384f25 $$$$ 167219 ROtclserve11150011382D 0 0.00000 0.000001129996 28 30 0 0 0 0 0 0 0 0 1 V2000 2.9836 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0476 0.2158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5476 -0.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.9405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7378 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 1.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -0.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 -0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 3.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -1.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 167219 > 38464-85-6 > O[CH]1C[CH]2C[CH]1C(=C2)C3=CC=CC=C3 > a39ab305929c5ee7 $$$$ 167220 ROtclserve11150011382D 0 0.00000 0.000001130000 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 167220 > 1520-46-3 > CC(CC1=CC=CC=C1)CC2=CC=CC=C2 > 00cdd3e565a1d374 $$$$ 167221 ROtclserve11150011382D 0 0.00000 0.000001130019 41 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 1 2 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 167221 > 27644-92-4 > BrCC(=CC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3 > 318d76846afa0d9f $$$$ 167222 ROtclserve11150011382D 0 0.00000 0.000001130023 33 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 167222 > 4842-43-7 > C[CH](CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 6061000b5c36df35 $$$$ 167223 ROtclserve11150011382D 0 0.00000 0.000001130048 34 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 -0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9127 0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 167223 > O=C(C=C(N1CC1)C2=CC=CC=C2)C3=CC=CC=C3 > e19a4b5aef4e2de1 $$$$ 167224 ROtclserve11150011382D 0 0.00000 0.000001130053 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167224 > 7320-83-4 > CC(=CC(O)=O)C1=CC=C(C=C1)C2=CC=CC=C2 > 357cbcf90653252a $$$$ 167225 ROtclserve11150011382D 0 0.00000 0.000001130054 45 47 0 0 0 0 0 0 0 0 1 V2000 6.9142 -0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 0.5545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7071 -0.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -0.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 0.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 167225 > 13943-11-8 > CC(C)(C)N1C[CH]([CH]1C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > a408d3bf8a39eb28 $$$$ 167226 ROtclserve11150011382D 0 0.00000 0.000001130072 41 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 167226 > C[CH]([CH](Cl)C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3 > 77334e1988644a88 $$$$ 167227 ROtclserve11150011382D 0 0.00000 0.000001130084 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -0.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -1.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -0.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 3.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 2.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 2.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 3 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 167227 > 5044-20-2 > CC1=CC=C(C)N1CC2=CC=CC=C2 > 5dc3cef6fe3f4fd1 $$$$ 167228 ROtclserve11150011382D 0 0.00000 0.000001130094 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.6160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 167228 > C[CH](Br)[C](Br)(C(O)=O)C1=CC=CC=C1 > 7e81db4dd05c0338 $$$$ 167229 ROtclserve11150011382D 0 0.00000 0.000001130105 30 31 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 167229 > CC=C(C#N)C1=CC=C(C=C1)C2=CC=CC=C2 > a0f0e395795f9874 $$$$ 167230 ROtclserve11150011382D 0 0.00000 0.000001130106 20 20 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 167230 > 38586-17-3 > CC=C(C#N)C1=CC=CC=C1 > cf52a0f1b9312695 $$$$ 167231 ROtclserve11150011382D 0 0.00000 0.000001130107 31 32 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 12 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 167231 > BrCC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 3c56d66b2fb8b6f4 $$$$ 167232 ROtclserve11150011382D 0 0.00000 0.000001130112 39 41 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 167232 > 27643-99-8 > O[CH](CC1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=CC=C3 > dcd4ac808fadb25a $$$$ 167233 ROtclserve11150011382D 0 0.00000 0.000001130126 51 54 0 0 0 0 0 0 0 0 1 V2000 5.8320 -1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 0.3919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 0.1331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0091 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 1.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2300 1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2300 0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 -0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 1.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 0.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 0.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 2.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 1.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 3.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 1.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -0.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3168 2.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 1.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 0.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3168 -0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 2.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 1.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 167233 > 26339-61-7 > CC(C)(C)N1C[CH]([CH]1C2=CC=CC=C2)C(=O)C3=CC4=C(C=CC=C4)C=C3 > 8094e3579d90a92a $$$$ 167234 ROtclserve11150011382D 0 0.00000 0.000001130144 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6980 1.0082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9568 1.9741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.1422 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 0.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 0.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 2.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 7 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 167234 > Br[CH]1SC[CH]1C(=O)C2=CC=CC=C2 > 5e8faa21093bc133 $$$$ 167235 ROtclserve11150011382D 0 0.00000 0.000001130169 39 40 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 167235 > CC(C)[CH]([CH](Cl)C1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 5ad9557058f95a38 $$$$ 167236 ROtclserve11150011382D 0 0.00000 0.000001130182 37 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 167236 > 27644-00-4 > O=C(CC1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=CC=C3 > 3493d08f0ce0827e $$$$ 167237 ROtclserve11150011382D 0 0.00000 0.000001130192 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 167237 > CN(C)CC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 282580dd847348ad $$$$ 167238 ROtclserve11150011382D 0 0.00000 0.000001130195 37 38 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 167238 > CC(C)C(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 1bc6e6ffd47091e9 $$$$ 167239 ROtclserve11150011382D 0 0.00000 0.000001130196 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 2 18 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 167239 > 41641-76-3 > CC[CH](C(Cl)=O)C1=CC=C(C=C1)C2=CC=CC=C2 > 810ea2a0f723468d $$$$ 167240 ROtclserve11150011382D 0 0.00000 0.000001130214 45 47 0 0 0 0 0 0 0 0 1 V2000 6.9142 -0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 0.5545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7071 -0.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -0.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 0.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 167240 > CC(C)(C)N1C[CH]([CH]1C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > a408d3bf8a39eb28 $$$$ 167241 ROtclserve11150011382D 0 0.00000 0.000001130232 30 32 0 0 0 0 0 0 0 0 1 V2000 5.5981 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 12 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 167241 > ClN1[CH]([CH]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3 > 51e0d92764d8216e $$$$ 167242 ROtclserve11150011382D 0 0.00000 0.000001130256 23 24 0 0 0 0 0 0 0 0 1 V2000 6.8443 -1.9959 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7920 -0.9973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0873 0.0474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5522 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3461 1.0133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2108 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 1.9959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8746 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -1.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -1.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -0.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -1.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -0.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2324 1.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 -0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1216 -0.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 167242 > 6522-21-0 > Cl[CH]1CC[CH]2S[CH]1CC[CH]2Cl > 669fea672e6b70e4 $$$$ 167243 ROtclserve11150011382D 0 0.00000 0.000001130266 32 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 167243 > OC(=O)N[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > d4d6babeff09fe81 $$$$ 167244 ROtclserve11150011382D 0 0.00000 0.000001130291 44 46 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 167244 > 74449-32-4 > O=C(N(C1CCCCC1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3 > 66417c7251aca874 $$$$ 167245 ROtclserve11150011382D 0 0.00000 0.000001130293 60 66 0 0 0 0 0 0 0 0 1 V2000 6.9272 3.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.3918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1729 -0.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5059 -1.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 0.2578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7011 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 1.3577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8618 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7278 2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5938 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5938 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7278 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2369 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7369 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2369 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 -1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 -1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1729 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 -3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 -3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3755 0.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 -1.9519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3249 2.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7278 3.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1308 2.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1308 0.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7278 -0.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 -0.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3569 -2.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 -3.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9269 -3.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 -2.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9829 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7929 -2.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9829 -3.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -3.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 -2.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 14 30 2 0 0 0 0 4 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 167245 > O=C1[CH]2[CH]3C(=O)C(=C[C]3([CH]1C(=C2C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7 > 08c9652c61ecad58 $$$$ 167246 ROtclserve11150011382D 0 0.00000 0.00000123258 999-99-9 35 37 0 0 0 0 0 0 0 0 2 V2000 5.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 4.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 9 12 1 0 0 0 0 11 16 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 3 5 1 9 -1 12 1 M END > 167246 > 999-99-9 > F[B-]1(F)[O+]=C(CC2=CC=CC=C2)CC(=[O+]1)C3=CC=CC=C3 > f0b033487cd59428 $$$$ 167247 ROtclserve11150011382D 0 0.00000 0.000001130305 37 37 0 0 0 0 0 0 0 0 1 V2000 9.4142 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 -0.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0342 -0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 0.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 -1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -0.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > 167247 > 34689-52-6 > CCCCC(=O)C1CN(C1)C(C)(C)C > 5f7055214dc45895 $$$$ 167248 ROtclserve11150011382D 0 0.00000 0.000001130310 28 28 0 0 0 0 0 0 0 0 1 V2000 6.9142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 0.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 167248 > 33413-21-7 > CC(=O)C1CN(C1)C(C)(C)C > c32748e32b4baaae $$$$ 167249 ROtclserve11150011382D 0 0.00000 0.000001130325 21 22 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0709 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 0.2102 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -1.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -1.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -1.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 -0.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167249 > 5728-91-6 > C[C]1(Br)CC2=C(C=CC=C2)C1=O > 313d309d4bd3ebaf $$$$ 167250 ROtclserve11150011382D 0 0.00000 0.000001130329 47 49 0 0 0 0 0 0 0 0 1 V2000 2.5000 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 0.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 2.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 2.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 0.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -0.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -2.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -2.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 167250 > CC(C)(C)N1CC(C1)C(O)(C2=CC=CC=C2)C3=CC=CC=C3 > e415ef0f054b21a6 $$$$ 167251 ROtclserve11150011382D 0 0.00000 0.000001130353 59 61 0 0 0 0 0 0 0 0 1 V2000 4.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7071 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7071 0.2929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7071 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 -1.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5994 -1.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -0.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3148 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6245 0.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0994 -0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7897 -0.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2440 0.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0171 1.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 1.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 1.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 0.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 2.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 3.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 3.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0871 2.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -4.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -3.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -1.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 M END > 167251 > CCCC[C](O)([CH]1CN([CH]1C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3 > 693a0ef4e3f81e42 $$$$ 167252 ROtclserve11150011382D 0 0.00000 0.000001130355 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 167252 > 1504-52-5 > OCC(=CC1=CC=CC=C1)C2=CC=CC=C2 > 445691d278168dd9 $$$$ 167253 ROtclserve11150011382D 0 0.00000 0.00000123265 15853-35-7 49 52 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 -2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -1.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4308 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9302 -2.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 21 26 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 167253 > 15853-35-7 > C(C1=CC=CC=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 74f678e70754b418 $$$$ 167254 ROtclserve11150011382D 0 0.00000 0.000001130360 32 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 167254 > 33785-76-1 > CN(C)N=C(C)C1=CC2=C(C=CC=C2)C=C1 > 0835952dee636a25 $$$$ 167255 ROtclserve11150011382D 0 0.00000 0.000001130362 32 33 0 0 0 0 0 0 0 0 2 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M CHG 2 3 1 4 -1 M END > 167255 > 3376-25-8 > [O-][N+](=CC1=CC=CC=C1)C2CCCCC2 > e75bf888440a9388 $$$$ 167256 ROtclserve11150011382D 0 0.00000 0.000001130366 51 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 167256 > 1107-23-9 > O=C(C1=CC=CC=C1)[C]2(S[C]2(C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > 3e552430ef8198ca $$$$ 167257 ROtclserve11150011382D 0 0.00000 0.000001130383 33 34 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167257 > 54108-62-2 > COC(=O)[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2 > c185e5c3cc12562d $$$$ 167258 ROtclserve11150011382D 0 0.00000 0.000001130400 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 3 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 167258 > 19203-00-0 > O=C([CH](SC#N)C1=CC=CC=C1)C2=CC=CC=C2 > 893bdc0bfe574ace $$$$ 167259 ROtclserve11150011382D 0 0.00000 0.000001130418 43 46 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7321 2.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 2.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 2.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 167259 > CN1[CH]([CH]1C(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 64d344625932720b $$$$ 167260 ROtclserve11150011382D 0 0.00000 0.000001130441 52 57 0 0 0 0 0 0 0 0 1 V2000 3.2361 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 5.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -2.2356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9354 -1.4266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 -1.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 -0.9266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3408 -1.4266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3408 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8408 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8408 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -4.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -5.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -4.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 4.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 0.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 1.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 2.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 4.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 5.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 -0.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 -2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 -0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1508 -0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9608 -1.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1508 -2.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 -2.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 -3.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -5.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -5.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -4.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -2.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 3.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 5.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 27 2 0 0 0 0 27 28 1 0 0 0 0 3 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 2 0 0 0 0 7 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 167260 > C1=CC=C(C=C1)[CH]2N=C([CH]3[CH](N23)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6 > ba6eaf75d0d20251 $$$$ 167262 ROtclserve11150011382D 0 0.00000 0.000001130458 36 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 1 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 167262 > Br[CH](CCCC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > 3b41ee9e4d3ba61f $$$$ 167263 ROtclserve11150011382D 0 0.00000 0.000001130475 44 46 0 0 0 0 0 0 0 0 1 V2000 9.5256 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0393 -0.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7414 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1153 0.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7172 1.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 2.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 3.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2399 3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 3.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 0.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -3.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 -2.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 -1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 167263 > 4798-83-8 > COC(=O)C1=C(NC(=C1C(=O)OC)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > 4aacf87efe8e8de2 $$$$ 167264 ROtclserve11150011382D 0 0.00000 0.000001130487 35 36 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 167264 > 93059-41-7 > OC(=O)[CH](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2 > a20e822bf6c2cbc1 $$$$ 167265 ROtclserve11150011382D 0 0.00000 0.000001130512 32 34 0 0 0 0 0 0 0 0 1 V2000 3.7601 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.0036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5691 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 167265 > C1NC(=C[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 81b3c359f7dfccb4 $$$$ 167266 ROtclserve11150011382D 0 0.00000 0.000001130520 58 61 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 6 29 1 0 0 0 0 29 30 2 0 0 0 0 9 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 167266 > 24431-19-4 > C(N[CH]([CH](NCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > f8ca58053c14489a $$$$ 167267 ROtclserve11150011382D 0 0.00000 0.000001130545 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 167267 > 20964-94-7 > O=C(C=C(NC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3 > 6d21003135f9aa17 $$$$ 167268 ROtclserve11150011382D 0 0.00000 0.000001130546 32 33 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 2 1 19 -1 M END > 167268 > 1152-00-7 > [O-][N+](=O)C(=CC=CC1=CC=CC=C1)C2=CC=CC=C2 > 900ce43e960d0b2c $$$$ 167269 ROtclserve11150011382D 0 0.00000 0.000001130547 33 35 0 0 0 0 0 0 0 0 1 V2000 5.6622 0.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6622 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9021 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 167269 > 93433-53-5 > C1OC[CH]([CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 4ce8b52f02b07a34 $$$$ 167270 ROtclserve11150011382D 0 0.00000 0.000001130566 28 30 0 0 0 0 0 0 0 0 1 V2000 2.9336 -0.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -0.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4428 0.9261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9650 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 1.8920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2107 0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -2.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 0.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 2.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 2.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 0.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 1.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5489 -0.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -0.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -2.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 -3.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -3.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 167270 > O[C]1(C[CH]2C[CH]1C=C2)C3=CC=CC=C3 > 64d28e51912b7964 $$$$ 167271 ROtclserve11150011382D 0 0.00000 0.000001130579 32 34 0 0 0 0 0 0 0 0 1 V2000 5.0981 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3660 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167271 > 32753-95-0 > CC1=CC=C(C=C1)[CH]2O[CH]2C(=O)C3=CC=CC=C3 > 2b6243abc19ffb57 $$$$ 167272 ROtclserve11150011382D 0 0.00000 0.000001130604 37 39 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 167272 > 2556-46-9 > N(C1=CC=CC=C1)C(=NC2=CC=CC=C2)C3=CC=CC=C3 > 94b2f314363da761 $$$$ 167273 ROtclserve11150011382D 0 0.00000 0.000001130606 32 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 2.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 2.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167273 > 32046-97-2 > CC1=CC=C(C=C1)C(=O)[CH]2O[CH]2C3=CC=CC=C3 > b481e67969eab906 $$$$ 167274 ROtclserve11150011382D 0 0.00000 0.000001130620 32 34 0 0 0 0 0 0 0 0 1 V2000 3.3660 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 1.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 167274 > 14403-01-1 > ClC[C]1(O[CH]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3 > d5884d4c1a6cbd95 $$$$ 167275 ROtclserve11150011382D 0 0.00000 0.000001130637 42 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 167275 > 18525-42-3 > CC(C)(C)C1CCC(CC1)C(=O)C2=CC=CC=C2 > 22bb153b48773443 $$$$ 167276 ROtclserve11150011382D 0 0.00000 0.000001130646 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 167276 > 41049-36-9 > O[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2 > acf2d89c0bb41d8c $$$$ 167277 ROtclserve11150011382D 0 0.00000 0.000001130661 31 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 5 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 167277 > NC(=O)N=N[CH](CCC=C)C1=CC=CC=C1 > 11e3f9797ddd0829 $$$$ 167278 ROtclserve11150011382D 0 0.00000 0.000001130686 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 167278 > COC1=CC=C(C=C1)C=NCCl > d91818c50e69a7c0 $$$$ 167279 ROtclserve11150011382D 0 0.00000 0.000001130696 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 7 1 0 0 0 0 1 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 167279 > ClC=C(CBr)C(=O)C1=CC=CC=C1 > 2024655499a5ae9a $$$$ 167280 ROtclserve11150011382D 0 0.00000 0.000001130701 23 23 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 167280 > CNC1=CC=C(C=C1)C=NCCl > adbb24d21753be99 $$$$ 167281 ROtclserve11150011382D 0 0.00000 0.000001130710 49 52 0 0 0 0 0 0 0 0 1 V2000 3.5000 -0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.5545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7071 -0.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4142 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 0.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 -0.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 1.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 1.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4968 1.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8066 2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8892 0.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8892 0.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8066 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4968 -0.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 -0.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -2.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 167281 > O=C([CH]1CN(C2CCCCC2)[CH]1C3=CC=CC=C3)C4=CC=CC=C4 > 0d209711cd505361 $$$$ 167282 ROtclserve11150011382D 0 0.00000 0.000001130724 44 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 167282 > CN(CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 > c8bad1848263d26b $$$$ 167283 ROtclserve11150011382D 0 0.00000 0.000001130731 44 45 0 0 0 0 0 0 0 0 2 V2000 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2087 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 1 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 M CHG 4 2 1 23 1 25 -1 26 -1 M END > 167283 > CC=CCCC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C2=CC=CC=C2 > 33090ef9995236eb $$$$ 167284 ROtclserve11150011382D 0 0.00000 0.000001130734 44 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 4 18 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167284 > 13668-03-6 > CCOC1(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4 > 917f7ce90125236a $$$$ 167285 ROtclserve11150011382D 0 0.00000 0.000001130735 32 33 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167285 > OCC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 7681593497b405e2 $$$$ 167286 ROtclserve11150011382D 0 0.00000 0.000001130743 41 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.0526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4543 -0.5352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4543 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.0036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9543 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 2.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 2.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 1.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 5 13 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 167286 > COC(=O)[CH]1[CH](C)C(=N[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > f74050ca6b2012ba $$$$ 167287 ROtclserve11150011382D 0 0.00000 0.000001130763 31 33 0 0 0 0 0 0 0 0 1 V2000 4.6144 3.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6144 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 -1.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -3.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -0.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 2.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 167287 > 14578-68-8 > O=C1CC[CH](C2=CC=CC=C2)C3=C1C=CC=C3 > fad4fd9ff0a158ea $$$$ 167288 ROtclserve11150011382D 0 0.00000 0.000001130782 45 47 0 0 0 0 0 0 0 0 1 V2000 4.2321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 3.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 1.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 3.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 167288 > C[CH]1[CH](N1C(C)(C)C)C(=O)C2=CC=C(C=C2)C3=CC=CC=C3 > dae51ffaecb11d9a $$$$ 167289 ROtclserve11150011382D 0 0.00000 0.000001130791 71 75 0 0 0 0 0 0 0 0 1 V2000 8.1270 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5070 -3.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8764 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 -2.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7884 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 2.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 -1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 4.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7827 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1872 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1815 -1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7712 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3667 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3724 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6405 -4.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5114 -4.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6134 -3.7721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 2.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 2.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 2.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 0.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 -2.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -1.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -1.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -0.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -0.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 1.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 1.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 3.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 2.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 4.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7172 4.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 4.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2651 3.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 3.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 1.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 2.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8216 -2.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 -2.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3877 -1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7323 0.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1216 0.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 5 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 167289 > 52731-32-5 > COC(=O)C1=C(C2=CC=CC=C2)C3=C(C=CC=C3)C(=NC4CCCCC4)N(C=C1)C5CCCCC5 > a3e91b5d1b6e1b4a $$$$ 167290 ROtclserve11150011382D 0 0.00000 0.000001130796 29 31 0 0 0 0 0 0 0 0 1 V2000 5.6622 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 1 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 167290 > C1N=C(C2=CC=CC=C2)C(=N1)C3=CC=CC=C3 > bb36f9206d426c62 $$$$ 167291 ROtclserve11150011382D 0 0.00000 0.000001130798 33 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.0526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7111 -0.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7111 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 3 11 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167291 > 41413-90-5 > N#C[CH]1CC(=N[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 6be643bd88e04002 $$$$ 167292 ROtclserve11150011382D 0 0.00000 0.000001130813 34 36 0 0 0 0 0 0 0 0 1 V2000 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -0.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -0.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -1.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -0.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -2.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -2.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -2.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -2.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -0.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 167292 > O=C1C(=CC2=C1C=CC=C2)NC3CCCCC3 > 5ac5b71e61e88ea1 $$$$ 167293 ROtclserve11150011382D 0 0.00000 0.000001130820 44 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 167293 > 52731-27-8 > O=C(NC1CCCCC1)C2=C(C=CC=C2)C(=O)C3=CC=CC=C3 > b64cb135dab91dcb $$$$ 167294 ROtclserve11150011382D 0 0.00000 0.000001130833 71 76 0 0 0 0 0 0 0 0 1 V2000 11.7724 -3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2724 -2.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2724 -2.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7724 -3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 -0.7790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7724 -1.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 1.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0313 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1993 0.1869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8532 0.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -3.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9340 -2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0211 -3.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2020 -3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2085 -2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2355 -3.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0824 -3.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -2.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 2.5725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 2.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 3.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 3.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 4.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 4.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 3.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 3.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 2.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 1.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5873 -0.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5795 0.6767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 -0.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -1.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 -1.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -2.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -0.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 0.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 0.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 -3.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -4.2914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -3.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 -1.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4418 -1.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5830 -3.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 -4.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 -3.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 -2.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 16 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 7 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 167294 > 28443-85-8 > COC(=O)C1=C[CH]2N(C3CCCCC3)[C]1(C4=CC=CC=C4)C5=C(C=CC=C5)C2=NC6CCCCC6 > 6e0fb9b3da6e9f5e $$$$ 167295 ROtclserve11150011382D 0 0.00000 0.000001130834 52 56 0 0 0 0 0 0 0 0 1 V2000 7.6962 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 167295 > 41414-82-8 > O=C(N1C[C]1(C2=CC=CC=C2)C3(SCCCS3)C4=CC=CC=C4)C5=CC=CC=C5 > afbea510d664daed $$$$ 167296 ROtclserve11150011382D 0 0.00000 0.000001130835 42 46 0 0 0 0 0 0 0 0 1 V2000 4.6730 -0.4180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3640 -1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 -3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -0.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 0.8910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6730 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 0.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 3.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 2.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -2.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 -0.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 -1.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -3.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 -3.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 2.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 3.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 2.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 1.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 0.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 2.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 3.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6031 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -1.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 -2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167296 > C1N2[CH](N=C(C3=CC=CC=C3)[C]12C4=CC=CC=C4)C5=CC=CC=C5 > 21294200c657220e $$$$ 167297 ROtclserve11150011382D 0 0.00000 0.000001130845 50 54 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 0.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8301 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 25 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 167297 > C1CSC(SC1)(C2=CC=CC=C2)[C]3(N[CH]3C4=CC=CC=C4)C5=CC=CC=C5 > 696cea485a6bee04 $$$$ 167298 ROtclserve11150011382D 0 0.00000 0.000001130860 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 167298 > 90988-29-7 > C[CH](NC(=O)C1=CC=CC=C1)C(O)=O > 777609ae166a85fd $$$$ 167299 ROtclserve11150011382D 0 0.00000 0.000001130881 44 46 0 0 0 0 0 0 0 0 1 V2000 2.7842 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.0036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6453 0.0526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 1.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5421 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 2.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 3.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 2.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 167299 > 19054-95-6 > COC(=O)[CH]1[CH](N=C([CH]1C(=O)OC)C2=CC=CC=C2)C3=CC=CC=C3 > 3f5fb26995a9c185 $$$$ 167300 ROtclserve11150011382D 0 0.00000 0.000001130890 30 31 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 11 1 0 0 0 0 12 13 2 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 167300 > [N-]=[N+]=NC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 12fea6bebee53430 $$$$ 167301 ROtclserve11150011382D 0 0.00000 0.000001130892 62 67 0 0 0 0 0 0 0 0 1 V2000 8.1031 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -0.0847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -0.9039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6232 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 -3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2615 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3487 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5295 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -1.8265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -1.8265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 0.0024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8079 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 1.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3711 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 2.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 2.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2774 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 -2.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3012 -3.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7694 -2.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 -1.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5836 -0.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -3.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 -3.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 -2.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -3.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -3.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 1.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 2.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 1.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 0.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 1.6457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 3.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5995 3.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9265 3.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7853 1.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 167301 > O=C(N1[CH](C2=CC=CC=C2)[C]1(C3=CC=CC=C3)C4(SCCCS4)C5=CC=CC=C5)C6=CC=CC=C6 > 6c297f81d5607280 $$$$ 167302 ROtclserve11150011382D 0 0.00000 0.000001130899 26 27 0 0 0 0 0 0 0 0 1 V2000 2.9511 3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 0.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 0.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -0.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 1.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167302 > 41413-81-4 > C[C]1(CN=C(C1)C2=CC=CC=C2)C#N > 6b4a5b57b60e962d $$$$ 167303 ROtclserve11150011382D 0 0.00000 0.000001130904 44 47 0 0 0 0 0 0 0 0 1 V2000 6.7549 -1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1210 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -0.6827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6283 -2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.1827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 -2.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3884 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 -1.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0649 -2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2919 -1.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4310 -0.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 0.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 -1.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -2.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -2.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 -2.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 -3.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -2.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 1.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 0.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 167303 > 38202-11-8 > CC1(C)N=C(C2=CC=CC=C2)[C]3(N1C3(C)C)C4=CC=CC=C4 > 405b7306749a6573 $$$$ 167304 ROtclserve11150011382D 0 0.00000 0.000001130908 40 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 7 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 167304 > 37428-97-0 > C1=CC=C(C=C1)C2=NC=C(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4 > 2c16ea95943b3253 $$$$ 167305 ROtclserve11150011382D 0 0.00000 0.000001130911 40 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9641 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 1.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 19 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 167305 > 41414-81-7 > C1CSC(SC1)(C2=CC=CC=C2)[C]3(CN3)C4=CC=CC=C4 > 24fddf69ddd97f32 $$$$ 167306 ROtclserve11150011382D 0 0.00000 0.000001130933 35 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 167306 > 22788-54-1 > OC(=O)COC1=C(C=CC=C1)[CH](C(O)=O)C2=CC=CC=C2 > 588fc93ea6d64fdd $$$$ 167307 ROtclserve11150011382D 0 0.00000 0.000001130954 52 56 0 0 0 0 0 0 0 0 1 V2000 5.7908 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 0.0118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -0.6574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5884 -0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -2.0234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -2.0234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5644 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3076 -1.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0997 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4108 2.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 4.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 0.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -0.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -2.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -3.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 -3.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 -2.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -3.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -3.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -2.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 -2.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 -2.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6934 -2.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8972 -1.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 -0.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0197 0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 2.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 4.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 2 0 0 0 0 5 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 167307 > C1CSC(SC1)(C2=CC=CC=C2)[C]3(COC(=N3)C4=CC=CC=C4)C5=CC=CC=C5 > 9419cd201981ecf6 $$$$ 167308 ROtclserve11150011382D 0 0.00000 0.000001130961 33 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.0526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7111 -0.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7111 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 3 11 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167308 > 41413-89-2 > N#C[CH]1CC(=N[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 6be643bd88e04002 $$$$ 167309 ROtclserve11150011382D 0 0.00000 0.000001130976 23 23 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167309 > 24441-89-2 > NC(=N)CCC1=CC=CC=C1 > 95804de3fc4ae5a0 $$$$ 167310 ROtclserve11150011382D 0 0.00000 0.000001131000 44 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 167310 > 38151-30-3 > C1=CC=C(C=C1)C=CC2=NC(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4 > 9ed7e71cd48b08ff $$$$ 167311 ROtclserve11150011382D 0 0.00000 0.000001131001 54 57 0 0 0 0 0 0 0 0 1 V2000 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 6 30 1 0 0 0 0 2 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 167311 > 32347-88-9 > C1=CC=C(C=C1)C=N[CH]([CH](N=CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > c1b1eed6719f33ee $$$$ 167312 ROtclserve11150011382D 0 0.00000 0.000001131024 32 33 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 167312 > 5700-60-7 > N[CH]([CH](N)C1=CC=CC=C1)C2=CC=CC=C2 > 2c31142c6613aeab $$$$ 167313 ROtclserve11150011382D 0 0.00000 0.000001131044 40 43 0 0 0 0 0 0 0 0 1 V2000 5.0981 0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 0.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 167313 > C1CSC(SC1)[C]2(N[CH]2C3=CC=CC=C3)C4=CC=CC=C4 > df7ab37d7914ff9c $$$$ 167314 ROtclserve11150011382D 0 0.00000 0.000001131066 33 35 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.0526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7111 -0.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7111 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 3 11 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167314 > 28168-60-7 > N#C[CH]1CC(=N[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > 6be643bd88e04002 $$$$ 167315 ROtclserve11150011382D 0 0.00000 0.000001131081 60 63 0 0 0 0 0 0 0 0 1 V2000 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 2 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 167315 > CC1=CC=C(C=C1)C=N[CH]([CH](N=CC2=CC=C(C)C=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 1322947e118e3bf8 $$$$ 167316 ROtclserve11150011382D 0 0.00000 0.000001131100 43 46 0 0 0 0 0 0 0 0 1 V2000 5.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 1 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 167316 > C(N=C[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 4a47c3a5802ff787 $$$$ 167317 ROtclserve11150011382D 0 0.00000 0.000001131118 41 44 0 0 0 0 0 0 0 0 1 V2000 6.1622 1.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7500 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9310 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.5352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8532 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 167317 > N1[CH](N=C([CH]1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > d630294cb0a8ff56 $$$$ 167318 ROtclserve11150011382D 0 0.00000 0.000001131132 46 50 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.2913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 1.6573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 -0.7913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -0.5324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1639 -0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4227 -1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3886 -2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0958 -1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8369 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8710 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -2.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 1.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 0.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -1.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9843 -2.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 -2.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6946 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2753 0.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7105 0.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 3.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 4.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 4.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 3.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 1 9 1 0 0 0 0 7 12 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 5 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 167318 > C1=CC=C(C=C1)[CH]2C3C=NC(=CN2[CH]3C4=CC=CC=C4)C5=CC=CC=C5 > 009c3fba4126227b $$$$ 167319 ROtclserve11150011382D 0 0.00000 0.000001131146 36 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 167319 > O=C(C#CC1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3 > 00dc6884709e1fd6 $$$$ 167320 ROtclserve11150011382D 0 0.00000 0.000001131149 55 60 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1967 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1967 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3867 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0067 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8167 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0067 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3867 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 5 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 167320 > C1=CC=C(C=C1)[CH]2N=C([CH]3[CH](N3[CH]2C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 > fe308bda98fb4327 $$$$ 167321 ROtclserve11150011382D 0 0.00000 0.000001131168 32 34 0 0 0 0 0 0 0 0 2 V2000 2.0000 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.9330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3660 -4.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.4330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0981 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 4 14 1 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 167321 > 76336-95-3 > [O-][N+](=O)C1=CC=C(C=C1)[CH]2N[CH]2C(=O)C3=CC=CC=C3 > e5b078c51ad8066a $$$$ 167322 ROtclserve11150011382D 0 0.00000 0.000001131182 46 50 0 0 0 0 0 0 0 0 1 V2000 6.9492 0.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7311 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 -0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3639 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2947 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -0.3352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1473 0.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0483 0.2286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 -2.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 2.4193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 2.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 1.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4438 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5345 0.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -1.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2715 -2.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7795 -1.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 -0.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -3.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -2.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7762 1.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 2.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 0.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 2.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 3.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 3.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 1.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0209 0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 17 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 5 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 167322 > C1=CC=C(C=C1)[CH]2C=CN=C([CH]3[CH](N23)C4=CC=CC=C4)C5=CC=CC=C5 > 167ec23c32800332 $$$$ 167323 ROtclserve11150011382D 0 0.00000 0.000001131200 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 167323 > O=C(N[CH]([CH](NC(=O)C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > f13287beab49e171 $$$$ 167324 ROtclserve11150011382D 0 0.00000 0.000001131219 42 45 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 4 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 8 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167324 > 1165-14-6 > C1=CC=C(C=C1)C2=CC=CC(=C2C3=CC=CC=C3)C4=CC=CC=C4 > e6955352dd5f0c32 $$$$ 167325 ROtclserve11150011382D 0 0.00000 0.000001131221 41 44 0 0 0 0 0 0 0 0 1 V2000 6.1622 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9310 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.0526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6622 -0.5352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4712 0.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 167325 > 37134-88-6 > N1[CH]([CH](N=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > dbca886746eca1d7 $$$$ 167326 ROtclserve11150011382D 0 0.00000 0.000001131238 40 42 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 3 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 167326 > 63255-41-4 > O=C(C=C(NC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3 > 6d21003135f9aa17 $$$$ 167327 ROtclserve11150011382D 0 0.00000 0.000001131239 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 167327 > 38661-88-0 > CC(=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2 > 765bcffd29e4534e $$$$ 167328 ROtclserve11150011382D 0 0.00000 0.000001131242 46 49 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 1 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 167328 > 38151-31-4 > C(CC1=NC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 1b608498a2c94a67 $$$$ 167329 ROtclserve11150011382D 0 0.00000 0.000001131249 34 35 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167329 > 17329-15-6 > C(=CC=CC1=CC=CC=C1)C=CC2=CC=CC=C2 > 43785e727405858f $$$$ 167330 ROtclserve11150011382D 0 0.00000 0.000001131251 49 53 0 0 0 0 0 0 0 0 1 V2000 5.2218 0.1153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7879 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -2.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -3.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 2.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9492 1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 0.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5483 2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 1.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 2.0879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9499 2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 1.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 3.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3639 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2947 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4438 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 -1.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 -3.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 -4.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -3.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 0.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 3.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 3.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 1.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 0.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 1.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 2.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 4.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 3.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -0.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2715 -1.7359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7795 -1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0209 0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 1.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 167330 > CC1=CC=C(C=C1)[CH]2[CH]3N2[CH](C=CN=C3C4=CC=CC=C4)C5=CC=CC=C5 > e247eab3f187a732 $$$$ 167331 ROtclserve11150011382D 0 0.00000 0.000001131272 54 57 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 5 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 167331 > C1=CC=C(C=C1)C=C(C=CC(=CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 2f895e29f9cf3a4d $$$$ 167332 ROtclserve11150011382D 0 0.00000 0.000001131280 43 46 0 0 0 0 0 0 0 0 1 V2000 8.1962 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 167332 > 6476-12-6 > O=C([CH]1[CH](N1CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 77f40e179047d5fc $$$$ 167333 ROtclserve11150011382D 0 0.00000 0.000001131298 44 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167333 > 38633-36-2 > C1=CC=C(C=C1)C=CC=CC(=CC2=CC=CC=C2)C3=CC=CC=C3 > 5bd844bfa93a1b3c $$$$ 167334 ROtclserve11150011382D 0 0.00000 0.00000123345 38633-42-0 63 67 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.9545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 3.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 -1.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2282 -2.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 -3.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 -2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1115 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8754 -3.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 0.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 0.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 4.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 3.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 1.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 -1.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -2.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7069 -0.9943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2173 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 1.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -4.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7909 -2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7180 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2903 -3.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 17 25 2 0 0 0 0 19 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 31 34 2 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 167334 > 38633-42-0 > C(C(=CC1=CC=CC=C1)C2=CC=CC=C2)P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 > a2c8850a17e8b05f $$$$ 167335 ROtclserve11150011382D 0 0.00000 0.000001131300 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167335 > 38633-28-2 > C1=CC=C(C=C1)C=C(C=CC#CC2=CC=CC=C2)C3=CC=CC=C3 > f499f72f6a1c6cdd $$$$ 167336 ROtclserve11150011382D 0 0.00000 0.000001131306 47 50 0 0 0 0 0 0 0 0 1 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 167336 > O[CH]1C[CH]([CH](C2=CC=CC=C2)C(=C1)C3=CC=CC=C3)C4=CC=CC=C4 > 980fb15813ab3de6 $$$$ 167337 ROtclserve11150011382D 0 0.00000 0.00000123348 39741-81-6 46 48 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -1.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3636 -1.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -1.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2851 -0.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 167337 > 39741-81-6 > CC=CCP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > cdca889d5aca521f $$$$ 167338 ROtclserve11150011382D 0 0.00000 0.000001131326 39 41 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 167338 > O=C(C=C1NCCN[CH]1C2=CC=CC=C2)C3=CC=CC=C3 > ed08747fb3f7e190 $$$$ 167339 ROtclserve11150011382D 0 0.00000 0.000001131335 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 167339 > 833-81-8 > CC(=CC1=CC=CC=C1)C2=CC=CC=C2 > 483fd9a24c68bfa3 $$$$ 167340 ROtclserve11150011382D 0 0.00000 0.000001131337 26 27 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 167340 > OC(=O)C1=CC=C(C(=O)C1)C2=CC=CC=C2 > db839c105709c034 $$$$ 167341 ROtclserve11150011382D 0 0.00000 0.000001131341 32 33 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167341 > C1=CC=C(C=C1)C=CC=CC#CC2=CC=CC=C2 > 8e1e6947c1600688 $$$$ 167342 ROtclserve11150011382D 0 0.00000 0.00000123353 38633-40-8 53 56 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.3750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -2.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 -2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4716 -1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1626 -2.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -1.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 0.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -2.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 1.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 3.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.7832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -0.4148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9929 -3.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0781 -1.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5775 -3.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 167342 > 38633-40-8 > C(C=CC1=CC=CC=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > f030aa61b48102ef $$$$ 167343 ROtclserve11150011382D 0 0.00000 0.000001131346 45 48 0 0 0 0 0 0 0 0 1 V2000 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 167343 > 10285-17-3 > O=C1C[CH]([CH](C2=CC=CC=C2)C(=C1)C3=CC=CC=C3)C4=CC=CC=C4 > d92c0ad200679cf9 $$$$ 167344 ROtclserve11150011382D 0 0.00000 0.000001131360 44 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167344 > 29737-54-0 > C1=CC=C(C=C1)C=CC=CC(=CC2=CC=CC=C2)C3=CC=CC=C3 > 5bd844bfa93a1b3c $$$$ 167345 ROtclserve11150011382D 0 0.00000 0.000001131362 44 47 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167345 > 33819-53-3 > C1=CC=C(C=C1)[CH]2C=CC=C([CH]2C3=CC=CC=C3)C4=CC=CC=C4 > 5a42c5d8209cbddf $$$$ 167346 ROtclserve11150011382D 0 0.00000 0.00000123357 999-99-9 51 54 0 0 0 0 0 0 0 0 1 V2000 4.5569 0.8505 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -1.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 3.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -2.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8754 -3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1626 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -3.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 0.7738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 0.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.6379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 0.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -1.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 2.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 3.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 1.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -2.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 3.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 -2.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -3.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7690 -2.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2684 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 3 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 167346 > 999-99-9 > C(C#CC1=CC=CC=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 48535c89e398ccaa $$$$ 167347 ROtclserve11150011382D 0 0.00000 0.000001131373 58 61 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 5 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 167347 > C1=CC=C(C=C1)C=CC(C=CC2=CC=CC=C2)=CC(=CC3=CC=CC=C3)C4=CC=CC=C4 > 522edac03e6c2fae $$$$ 167348 ROtclserve11150011382D 0 0.00000 0.000001131377 33 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167348 > 13304-12-6 > O=C1C=CC(C=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 0d8d42371ca81719 $$$$ 167349 ROtclserve11150011382D 0 0.00000 0.000001131388 48 50 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 5 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 167349 > C1=CC=C(C=C1)C=CC=C(C=CC2=CC=CC=C2)C=CC3=CC=CC=C3 > 35fb167eb3b3dec8 $$$$ 167350 ROtclserve11150011382D 0 0.00000 0.000001131394 44 48 0 0 0 0 0 0 0 0 1 V2000 5.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.8981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5388 -0.8981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5878 -0.5891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4054 -1.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4054 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9054 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9054 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4054 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9054 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9054 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -2.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -0.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2154 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0254 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2154 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 2.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 2.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167350 > C1=CC=C(C=C1)[CH]2[CH]3C=C([CH]([CH]23)C4=CC=CC=C4)C5=CC=CC=C5 > c2d730efc852903d $$$$ 167351 ROtclserve11150011382D 0 0.00000 0.000001131406 44 46 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167351 > 38633-33-9 > C1=CC=C(C=C1)C=CC=CC(=CC2=CC=CC=C2)C3=CC=CC=C3 > 5bd844bfa93a1b3c $$$$ 167352 ROtclserve11150011382D 0 0.00000 0.000001131408 42 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167352 > 38633-37-3 > C1=CC=C(C=C1)C=C(C=CC#CC2=CC=CC=C2)C3=CC=CC=C3 > f499f72f6a1c6cdd $$$$ 167353 ROtclserve11150011382D 0 0.00000 0.000001131414 31 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 167353 > 56972-71-5 > CC(C)[CH](OCC1=CC=CC=C1)C(O)=O > 08eb7953aa0ad216 $$$$ 167354 ROtclserve11150011382D 0 0.00000 0.000001131439 42 43 0 0 0 0 0 0 0 0 1 V2000 7.1452 -2.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2447 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -0.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5274 0.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 0.7018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5265 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -0.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4144 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4387 2.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 -3.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 -2.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8416 -1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5137 -0.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 0.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3491 2.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 2.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1368 1.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -0.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -0.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 1.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 1.7214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 2.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 167354 > 60807-03-6 > CCOC(=O)[C]1(O[CH]2CCCCCN2C1=O)C(C)C > 304b05f89a4cfa10 $$$$ 167355 ROtclserve11150011382D 0 0.00000 0.000001131464 25 26 0 0 0 0 0 0 0 0 1 V2000 5.5356 -1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -0.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6095 1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 0.8282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7431 0.0204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6386 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6895 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 -1.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -2.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 -2.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 -1.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -0.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 2.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 1.9027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 1.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -0.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -0.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -1.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -1.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -1.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 6 9 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 M END > 167355 > CC[C]12CC[CH](Br)[CH](C1)OC2=O > 92cb8a4081bdb171 $$$$ 167356 ROtclserve11150011382D 0 0.00000 0.000001131471 40 41 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 1.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 1.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 167356 > CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)[C]2(C)C[C]2(C)C(O)=O > 80eace4c2d19ac1c $$$$ 167357 ROtclserve11150011382D 0 0.00000 0.00000123368 999-99-9 58 60 0 0 0 0 0 0 0 0 1 V2000 7.8243 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 -0.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4012 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -1.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 2.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 -3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 2.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 -0.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 0.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 -1.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0178 -0.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3364 -0.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 -1.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5760 -2.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1278 -1.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9187 0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 0.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 0.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 2.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -3.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -4.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -4.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -3.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 -2.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -1.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -2.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 -3.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 3.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 4.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 7 8 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 167357 > 999-99-9 > COC(=O)C1(C2C3C(C(=O)C12)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC > eca34ffed896d4a0 $$$$ 167358 ROtclserve11150011382D 0 0.00000 0.00000123369 999-99-9 48 50 0 0 0 0 0 0 0 0 1 V2000 4.4319 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 -1.0038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 -2.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7547 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2547 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2547 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2547 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2547 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7547 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7547 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -3.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -2.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 -2.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 0.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5647 -2.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5647 0.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7547 -1.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3747 -1.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7547 -0.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 24 25 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 167358 > 999-99-9 > COC(=O)C1C2CC(OS(=O)(=O)C3=CC=C(C)C=C3)C(C2)C1C(=O)OC > edeee6e8e40b0bf8 $$$$ 167359 ROtclserve11150011382D 0 0.00000 0.000001131489 35 37 0 0 0 0 0 0 0 0 2 V2000 5.2803 3.7277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5437 4.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 2.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4863 1.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 2.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8534 2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -4.0412 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5748 -3.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -4.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -4.3502 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3179 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 4.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 5.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 4.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 3.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 1.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 3.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7035 2.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 3.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 1.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -3.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 -1.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -1.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 167359 > 5037-17-2 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)O[CH]2C=C[CH]3CC[CH]2C3 > 8ad0760976f1820e $$$$ 167360 ROtclserve11150011382D 0 0.00000 0.00000123371 999-99-9 64 69 0 0 0 0 0 0 0 0 1 V2000 5.6483 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1899 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7451 1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1880 0.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6367 -0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8617 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4500 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3143 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6859 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6367 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6367 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 2.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5310 0.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3943 -0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9317 -1.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0691 -0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7686 -1.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2891 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1708 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4341 1.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3622 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1301 -1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 19 21 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 167360 > 999-99-9 > OC(C1CC2CCN1CC2C=C)C3=C4C=CC=CC4=NC=C3.OC(=O)C5C6CC7C(C6)C57 > 5aedd2fa1ec0cf5c $$$$ 167361 ROtclserve11150011382D 0 0.00000 0.000001131496 23 24 0 0 0 0 0 0 0 0 1 V2000 2.2588 -1.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2156 0.4381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0476 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9836 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 0.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 3.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167361 > 41977-03-1 > OC(=O)[CH]1C[CH]2CC[CH]1C=C2 > fc8b2f69d9b3c945 $$$$ 167362 ROtclserve11150011382D 0 0.00000 0.000001131508 38 41 0 0 0 0 0 0 0 0 1 V2000 2.7588 -0.0752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5849 -1.2909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6248 0.4248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5567 -0.0928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4227 0.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -1.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 -1.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -2.2568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1548 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8868 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8868 1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7808 1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6868 1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6868 0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7808 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1548 1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -0.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -1.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 0.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 -0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 -1.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8906 -1.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 2.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 1.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 2.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 2.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 -0.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7736 2.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2226 1.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2226 0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7736 -0.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 2.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 1.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 167362 > Cl[CH]1[CH]2CC[CH]1[CH](C2)OC(=O)C3=CC4=C(C=CC=C4)C=C3 > 36047d5886598067 $$$$ 167363 ROtclserve11150011382D 0 0.00000 0.00000123374 999-99-9 41 43 0 0 0 0 0 0 0 0 1 V2000 7.8243 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 -1.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 0.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 -0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 -3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 2.0713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 2.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4715 -1.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0233 -1.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3418 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 -0.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 0.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 1.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0377 -3.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 -3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 -3.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 1.8789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 3.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 3.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 7 8 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 167363 > 999-99-9 > COC(=O)C1(C2C(Cl)C3C(C12)C3(C(=O)OC)C(=O)OC)C(=O)OC > 106bb1260b93799b $$$$ 167364 ROtclserve11150011382D 0 0.00000 0.000001131520 30 30 0 0 0 0 0 0 0 0 1 V2000 5.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 2.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 2.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 2.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 2.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 167364 > CCC1(CC)CC[CH](Br)[CH](Br)C1 > 0c6753f36f7d3411 $$$$ 167365 ROtclserve11150011382D 0 0.00000 0.000001131537 27 27 0 0 0 0 0 0 0 0 1 V2000 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 167365 > 1011-85-4 > COC(=O)C1CCC(CC1)C(O)=O > a5468344b1dcca23 $$$$ 167366 ROtclserve11150011382D 0 0.00000 0.000001131562 46 47 0 0 0 0 0 0 0 0 1 V2000 10.4282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0482 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5359 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 21 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 8 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 167366 > CCC1(CC)C=CCCC1=NNS(=O)(=O)C2=CC=C(C)C=C2 > 390c110598c2de78 $$$$ 167367 ROtclserve11150011382D 0 0.00000 0.000001131571 32 31 0 0 0 0 0 0 0 0 1 V2000 5.0981 -0.9330 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 1.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 1 2 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167367 > COC(=O)C(C(=O)OC)C(Br)(C(=O)OC)C(=O)OC > aadbf9414bdd66c3 $$$$ 167368 ROtclserve11150011382D 0 0.00000 0.000001131575 29 29 0 0 0 0 0 0 0 0 1 V2000 6.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 167368 > COC(=O)C1(CCCCC1=O)C(=O)OC > f3746271872d6997 $$$$ 167369 ROtclserve11150011382D 0 0.00000 0.00000123380 999-99-9 20 22 0 0 0 0 0 0 0 0 1 V2000 3.8756 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 0.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 0.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -1.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 1.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 -1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 167369 > 999-99-9 > OC(=O)C1C2CC3C(C2)C13 > 335d3ff465ed52fc $$$$ 167370 ROtclserve11150011382D 0 0.00000 0.00000123381 12093-05-9 19 22 0 0 0 0 0 0 0 0 3 V2000 3.9637 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 1.7307 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.9585 -0.2692 0.0000 Fe 0 4 0 0 0 0 0 0 0 0 0 0 2.9792 -0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6747 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8314 -1.9214 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8350 1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 2.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 3 0 0 0 0 5 11 3 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M CHG 3 2 1 10 1 11 1 M RAD 1 3 2 M END > 167370 > 12093-05-9 > [O+]#C[Fe]123(C#[O+])(C#[O+])C4=CC=CC=C1C2=C34 > 5c698c86e18f0965 $$$$ 167371 ROtclserve11150011382D 0 0.00000 0.00000123382 58465-89-7 24 28 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 1.2629 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.6459 -0.3199 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.1156 -1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 -0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 0.2679 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.4549 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5853 -2.0855 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.6410 -0.1798 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.1459 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 1.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 1.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 3 0 0 0 0 10 17 3 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 M CHG 6 1 -1 7 1 8 2 14 -1 16 1 17 1 M END > 167371 > 58465-89-7 > F[B-](F)(F)F.[O+]#C[Fe++]1234(C#[O+])(C#[O+])[C-]5C6CC6C1=C2C3=C45 > dafa00ed7c329670 $$$$ 167372 ROtclserve11150011382D 0 0.00000 0.000001131591 22 22 0 0 0 0 0 0 0 0 1 V2000 5.7321 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 167372 > OC(=O)C1(CCCC=C1)C(O)=O > 9cb96e69eeac46c9 $$$$ 167373 ROtclserve11150011382D 0 0.00000 0.00000123384 999-99-9 46 48 0 0 0 0 0 0 0 0 2 V2000 3.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3592 1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.9993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3412 1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9913 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8560 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4372 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2143 -1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 -1.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 2.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 2.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 1.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 1.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 0.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2332 -0.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4675 -0.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8776 0.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1610 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 -2.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8794 -2.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -1.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 -2.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 9 10 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M CHG 2 4 -1 13 1 M END > 167373 > 999-99-9 > CC1=CC=C(C=C1)S([O-])(=O)=O.C[N+]2(C)C3CC(=O)CC2C4CC34 > ae20270a9af4158e $$$$ 167374 ROtclserve11150011382D 0 0.00000 0.000001131614 27 27 0 0 0 0 0 0 0 0 1 V2000 6.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 167374 > COC(=O)C1(C=CCCC1=O)C(=O)OC > f3ef2b0cd302b087 $$$$ 167375 ROtclserve11150011382D 0 0.00000 0.00000123386 88021-18-5 61 63 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5426 -0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4028 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 -1.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3913 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2514 1.8011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4603 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3914 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2399 2.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1232 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5542 -3.2880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3914 -3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3352 -1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1001 3.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9834 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2533 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3352 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9718 2.8211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8320 3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3239 0.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9333 -0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6216 -0.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0121 0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1725 1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7820 1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3843 -0.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0211 3.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 2.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7302 0.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5272 0.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3843 -3.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8709 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4931 3.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6961 3.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2022 1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5927 1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 -3.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8709 -3.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1482 2.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3653 3.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5158 3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 18 22 1 0 0 0 0 24 29 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 167375 > 88021-18-5 > CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1.OC(=O)C=CC(O)=O > 02484f425cdc4509 $$$$ 167376 ROtclserve11150011382D 0 0.00000 0.000001131641 35 37 0 0 0 0 0 0 0 0 1 V2000 4.5768 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 0.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4247 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 -1.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -3.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 2.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 4.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 4.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 1.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 4 14 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 167376 > OC(=O)C(C1=CC=CC=C1)=C2OC(=O)C(=C2O)C3=CC=CC=C3 > 3e48807a1d13eac0 $$$$ 167377 ROtclserve11150011382D 0 0.00000 0.000001131644 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 167377 > CC(=S)C1=CC=CC=C1 > d0dfa7ca185e1cab $$$$ 167378 ROtclserve11150011382D 0 0.00000 0.000001131645 24 23 0 0 0 0 0 0 0 0 1 V2000 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 167378 > 35011-47-3 > NC1=NC(=C(N)C(=N1)O)N.OS(O)(=O)=O > 48c89e7107903ad0 $$$$ 167379 ROtclserve11150011382D 0 0.00000 0.000001131646 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167379 > 76569-84-1 > CC1=NC(=CC(=O)O1)C2=CC=CC=C2 > 964a35fae6526c4f $$$$ 167380 ROtclserve11150011382D 0 0.00000 0.000001131648 37 40 0 0 0 0 0 0 0 0 1 V2000 3.8000 -0.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 3.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 3.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 4.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 4.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 3.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 2.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -3.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 167380 > 4623-31-8 > OC(=O)C1=C(C=CC=C1)C(=O)C2=C3C=CC=C4CCC(=C34)C=C2 > 3c85ef8037d04cdb $$$$ 167381 ROtclserve11150011382D 0 0.00000 0.000001131656 20 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 167381 > IC1=CC=C(C=C1)C(=O)NCC#N > 90cdb9588c00391f $$$$ 167382 ROtclserve11150011382D 0 0.00000 0.000001131663 52 53 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 4.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 3.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 167382 > 491-92-9 > CCN(CC)CCC[CH](C)NC1=C2N=CC=CC2=CC(=C1)OC > f971fa082a10901c $$$$ 167383 ROtclserve11150011382D 0 0.00000 0.000001131664 37 40 0 0 0 0 0 0 0 0 1 V2000 3.8000 -1.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 3.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 3.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 1.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -3.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -3.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 -2.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 167383 > 87969-72-0 > CC1=CC=C(C=C1)C(=O)C2=C3C=CC=C4CCC(=C34)C=C2 > 31a22aa139ef8b0e $$$$ 167384 ROtclserve11150011382D 0 0.00000 0.000001131666 45 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 167384 > CCCCC(=O)O[CH]1C[CH](C)CC[CH]1C(C)C > 41a41106ff658bcd $$$$ 167385 ROtclserve11150011382D 0 0.00000 0.000001131680 36 39 0 0 0 0 0 0 0 0 1 V2000 2.5871 -0.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -0.1495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5704 -0.0464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7796 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 2.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 2.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 1.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 3.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -3.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4757 -2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 -3.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -1.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 0.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 3.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 1.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 4.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -4.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -3.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5235 -1.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 -1.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 167385 > 17647-60-8 > OC1=CC2=C(C=C1O)[CH]3C4=C(OC[C]3(O)C2)C(=C(O)C=C4)O > 58ca9778ba65aceb $$$$ 167386 ROtclserve11150011382D 0 0.00000 0.000001131692 43 44 0 0 0 0 0 0 0 0 1 V2000 7.1475 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 0.8656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6742 -0.1344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4154 -1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -0.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.8315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9285 2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 3.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 0.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -0.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7463 -0.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -0.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 -2.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -2.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -1.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -4.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -3.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -3.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -4.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 2.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 3.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 4.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 3.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 3.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 2.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 0.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 1.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0262 -0.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 167386 > 20279-31-6 > CCCCC(=O)O[CH]1C[CH]2CC[C]1(C)C2(C)C > 7332c4d500d2adfd $$$$ 167387 ROtclserve11150011382D 0 0.00000 0.000001131704 21 23 0 0 0 0 0 0 0 0 1 V2000 8.0321 0.2492 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -1.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -1.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -1.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 1 2 1 0 0 0 0 3 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 167387 > 26608-06-0 > BrC1=CC2=C(C=C1)C3=CC=CC=C3O2 > a24fda1c5b78f9f1 $$$$ 167388 ROtclserve11150011382D 0 0.00000 0.000001131705 30 31 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 167388 > 1128-65-0 > C1CCC(=CC1)C2=CCCCC2 > f669dc6de6f7d233 $$$$ 167389 ROtclserve11150011382D 0 0.00000 0.000001131707 28 29 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 167389 > 13075-63-3 > ClCC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1 > f5267dfa467b87c0 $$$$ 167391 ROtclserve11150011382D 0 0.00000 0.000001131716 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 167391 > N=C1NNC(=N)N1 > 85b24a92acbdbf37 $$$$ 167392 ROtclserve11150011382D 0 0.00000 0.000001131717 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 167392 > N=C1NNC(=N)N1 > 85b24a92acbdbf37 $$$$ 167393 ROtclserve11150011382D 0 0.00000 0.00000123403 15730-14-0 41 46 0 0 0 0 0 0 0 0 3 V2000 2.0000 -2.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -0.2500 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 2.8457 0.2708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6138 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6458 0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -1.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -2.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -2.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 0.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 -0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 1.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4934 -3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -3.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 5 6 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M CHG 2 6 1 7 1 M RAD 1 5 2 M END > 167393 > 15730-14-0 > O=C1C[N+]2=CC3=CC=CC=C3O[Co]245(O1)OC(=O)C[N+]4=CC6=CC=CC=C6O5 > 37d3cb8c0fe36212 $$$$ 167394 ROtclserve11150011382D 0 0.00000 0.00000123404 19657-60-4 33 36 0 0 0 0 0 0 0 0 2 V2000 3.6117 -0.3675 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 4.5628 -0.0585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 0.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 0.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -1.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -1.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 0.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -1.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 1.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 2.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -1.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 0.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 1.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 1.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -1.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -2.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -1.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M RAD 1 1 2 M END > 167394 > 19657-60-4 > C1CN2CCO[Co]234(N1)NCCN3CCO4 > 68457759b2bc1ddb $$$$ 167395 ROtclserve11150011382D 0 0.00000 0.00000123405 999-99-9 35 34 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5373 1.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 0.8596 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 7.8536 1.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0373 1.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3294 1.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 0.2719 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 9.0373 0.2719 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.7282 -0.6792 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 8.7282 -0.6792 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.9192 -1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4863 -1.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1977 -1.5621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7282 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 2.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8749 2.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4805 2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2353 2.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6037 1.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6564 0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 -0.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9840 -1.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -1.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 -2.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -1.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8173 -1.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5354 -2.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 -0.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M CHG 7 1 1 3 -1 4 -1 6 3 10 -1 11 1 13 1 M RAD 1 12 2 M END > 167395 > 999-99-9 > N[Co]1(N)(N)(N)[N-][Co+3](N)(N)(N)(N)[OH+][OH+]1.[O-][N+]([O-])=O > f32e95dfd27d2aea $$$$ 167396 ROtclserve11150011382D 0 0.00000 0.000001131718 19 18 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 167396 > 18904-15-9 > CC(=O)NC(=O)NC(=O)CC#N > ec063a3b15ee98d7 $$$$ 167398 ROtclserve11150011382D 0 0.00000 0.000001131723 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 167398 > 29840-44-6 > OC1=NC=CC(=N1)NC2=CC=CC=C2 > dfa8152656ab045d $$$$ 167399 ROtclserve11150011382D 0 0.00000 0.000001131726 16 15 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 167399 > N[CH](CC(O)=O)C(O)=O > 3fec5845bf5907bb $$$$ 167400 ROtclserve11150011382D 0 0.00000 0.00000123409 999-99-9 53 53 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7942 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4202 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4202 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.1904 -1.0241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.6937 -0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6870 -1.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0545 -1.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4131 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4131 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8620 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5926 -1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 21 22 1 0 0 0 0 24 27 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 9 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 33 53 1 0 0 0 0 M CHG 4 13 1 14 -1 25 1 29 -1 M END > 167400 > 999-99-9 > NC(CCCNC(N)=N)C(O)=O.OC1=C2C=C(C=CC2=C(C=C1[N+]([O-])=O)[N+]([O-])=O)S(O)(=O)=O > 59ed1585ef41771b $$$$ 167401 ROtclserve11150011382D 0 0.00000 0.000001131760 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 167401 > 2046-19-7 > N[CH](CCCC1=CC=CC=C1)C(O)=O > 40583f0541a89e94 $$$$ 167402 ROtclserve11150011382D 0 0.00000 0.000001131785 145152 0 0 0 0 0 0 0 0 1 V2000 14.9126 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9049 -2.1472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8149 -1.6403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6809 -2.1403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5470 -1.6403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5470 -0.6403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5470 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3607 3.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3822 2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0715 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0930 1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7823 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8038 0.6149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4932 -0.3356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7143 3.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1360 1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0768 -1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4932 -1.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6809 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8149 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6970 -3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7990 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8969 -3.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1539 -3.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0218 -3.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9615 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2898 -3.1893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3460 -3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 -3.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 -2.1260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4148 -1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7922 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 -0.5988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7768 -1.5988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6389 -2.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5088 -1.6122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 3.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 0.6661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8406 -0.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6504 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -1.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 -3.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3460 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2898 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0302 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9781 -1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5326 -1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9174 -0.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2926 -1.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3518 -1.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1464 -2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6126 -2.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1670 0.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5470 0.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9270 0.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4885 2.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9674 3.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2328 3.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5748 3.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0921 1.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6853 1.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0724 2.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4792 1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8029 0.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3962 0.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2179 0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0557 0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1758 4.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3003 4.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2529 3.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5975 1.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7219 1.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6745 0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5377 -1.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5377 -0.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2421 -2.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0306 -2.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0795 0.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2824 0.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6029 -0.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2043 -0.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9150 -3.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3061 -3.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8013 -4.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4867 -2.8829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5641 -4.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3624 -4.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2862 -3.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -4.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7396 -4.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0348 -1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 -0.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7948 -1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4122 0.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 1.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1722 0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7064 -2.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1710 -2.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9742 -1.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 3.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 3.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 2.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 1.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 1.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 0.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 0.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 0.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2815 0.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 3.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 4.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 4.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 1.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 1.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -0.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -1.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2885 -2.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0565 0.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 0.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 -0.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 -0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -3.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -3.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5016 -4.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7396 -1.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9006 -2.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4988 -1.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8256 -1.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4185 -2.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3863 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5881 -1.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 27 24 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 33 43 1 0 0 0 0 38 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 34 47 1 0 0 0 0 33 48 1 0 0 0 0 48 49 1 0 0 0 0 36 49 1 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 29 51 2 0 0 0 0 30 52 1 0 0 0 0 52 53 1 0 0 0 0 27 53 1 0 0 0 0 25 54 1 0 0 0 0 54 55 1 0 0 0 0 2 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 7 62 1 0 0 0 0 7 63 1 0 0 0 0 7 64 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 68 1 0 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 11 72 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 0 0 0 0 15 78 1 0 0 0 0 15 79 1 0 0 0 0 16 80 1 0 0 0 0 16 81 1 0 0 0 0 16 82 1 0 0 0 0 17 83 1 0 0 0 0 17 84 1 0 0 0 0 18 85 1 0 0 0 0 18 86 1 0 0 0 0 19 87 1 0 0 0 0 19 88 1 0 0 0 0 20 89 1 0 0 0 0 20 90 1 0 0 0 0 21 91 1 0 0 0 0 21 92 1 0 0 0 0 22 93 1 0 0 0 0 25 94 1 0 0 0 0 26 95 1 0 0 0 0 26 96 1 0 0 0 0 27 97 1 0 0 0 0 28 98 1 0 0 0 0 28 99 1 0 0 0 0 31100 1 0 0 0 0 31101 1 0 0 0 0 31102 1 0 0 0 0 32103 1 0 0 0 0 32104 1 0 0 0 0 32105 1 0 0 0 0 34106 1 0 0 0 0 35107 1 0 0 0 0 36108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 37111 1 0 0 0 0 38112 1 0 0 0 0 39113 1 0 0 0 0 39114 1 0 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 42119 1 0 0 0 0 43120 1 0 0 0 0 44121 1 0 0 0 0 44122 1 0 0 0 0 44123 1 0 0 0 0 45124 1 0 0 0 0 45125 1 0 0 0 0 45126 1 0 0 0 0 46127 1 0 0 0 0 46128 1 0 0 0 0 47129 1 0 0 0 0 47130 1 0 0 0 0 48131 1 0 0 0 0 48132 1 0 0 0 0 49133 1 0 0 0 0 49134 1 0 0 0 0 50135 1 0 0 0 0 50136 1 0 0 0 0 51137 1 0 0 0 0 52138 1 0 0 0 0 52139 1 0 0 0 0 53140 1 0 0 0 0 53141 1 0 0 0 0 54142 1 0 0 0 0 54143 1 0 0 0 0 55144 1 0 0 0 0 55145 1 0 0 0 0 M END > 167402 > 2469-23-0 > CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[CH]5CC[C]6(C)[CH]7CC[C]8(C)[CH](CC[CH]8[CH]7CC=C6C5)[CH](C)CCCC(C)C > 486f2e79cf0b084a $$$$ 167403 ROtclserve11150011382D 0 0.00000 0.000001131787 79 82 0 0 0 0 0 0 0 0 1 V2000 8.2228 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 -1.6405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 -1.1337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9911 -1.6337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8572 -1.1337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8572 -0.1337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8572 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6709 3.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6924 3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3817 2.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4032 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0925 1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1140 1.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8034 0.1710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0245 4.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4462 1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3870 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8034 -1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 -2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 -3.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0072 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 -3.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.6827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -4.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8428 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -0.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -0.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6620 -0.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4566 -1.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9228 -1.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4772 0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 1.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2372 0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7987 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2776 3.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5430 4.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8850 4.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4023 1.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9955 2.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3826 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7894 2.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1131 0.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7064 1.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3067 1.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4159 0.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4860 4.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6105 4.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5631 3.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9077 2.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0321 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 1.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8479 -1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8479 -0.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5523 -2.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3408 -1.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3897 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5926 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 0.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 -0.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7119 -3.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5101 -3.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 -3.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6163 -2.5597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -3.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 -1.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 -0.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -2.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 4 23 1 0 0 0 0 21 24 2 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 2 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 29 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > 167403 > 20817-69-0 > CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(CC[C]4(C)[CH]3CC[C]12C)=NNC(N)=O > b7980055607aa2b7 $$$$ 167404 ROtclserve11150011392D 0 0.00000 0.000001131792 85 88 0 0 0 0 0 0 0 0 1 V2000 9.1251 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1251 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2591 -2.1074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4831 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4908 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6083 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -0.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9388 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9603 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6497 2.0108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6712 1.8046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3605 0.8540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3820 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2925 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3175 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2960 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0033 2.5489 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.0284 0.1097 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -2.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -3.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0667 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5455 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8110 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1530 3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4571 1.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0645 1.6767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 0.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7540 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8784 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8310 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7912 0.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5488 0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4239 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9027 1.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1756 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 29 35 1 0 0 0 0 28 34 1 0 0 0 0 27 33 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 M END > 167404 > 50633-49-3 > CC[CH](C(C)C)[CH](Br)[CH](Br)[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O > ec1114b3864631ee $$$$ 167406 ROtclserve11150011392D 0 0.00000 0.000001131795 81 85 0 0 0 0 0 0 0 0 1 V2000 11.7892 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9347 -1.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 0.4158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1511 0.9296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2572 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -0.6051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5993 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 -1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -1.1051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6228 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -1.1119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 -0.6051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1750 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1750 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7404 -1.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1511 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2505 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 2.0143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0456 3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 2.5712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0010 2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0010 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3285 0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 1.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8114 -2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1819 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5089 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 -3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -4.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -3.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -2.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -3.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -4.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -3.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -2.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -0.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -3.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 0.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 1.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7465 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5447 -1.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2662 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6680 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 3.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7077 2.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6656 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0385 4.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 3.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 2.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 0.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 1.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 7 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 19 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 4 27 1 0 0 0 0 29 28 1 0 0 0 0 5 29 1 0 0 0 0 31 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 4 33 1 0 0 0 0 1 34 1 0 0 0 0 5 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > 167406 > 77-52-1 > C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O > c069a97c45c30fa6 $$$$ 167408 ROtclserve11150011392D 0 0.00000 0.000001131797 55 58 0 0 0 0 0 0 0 0 1 V2000 6.3580 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -1.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -1.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -0.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3520 1.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7344 2.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1120 1.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 20 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 29 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 167408 > 301-16-6 > COC1=C(O)C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(O)C=C3O)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O > 8d65b17d3b0d1770 $$$$ 167409 ROtclserve11150011392D 0 0.00000 0.000001131821 120126 0 0 0 0 0 0 0 0 1 V2000 14.1019 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4591 0.3055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5930 0.8055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6830 0.2986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6907 1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -2.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7396 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6750 -0.7430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2429 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -0.7502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9320 -1.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 -0.7435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2000 -1.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3359 -0.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4679 -1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 0.2631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0718 0.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 0.7598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2115 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 2.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 2.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -2.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.7302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -4.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -3.7302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4564 -4.2335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3243 -3.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1884 -4.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -5.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7562 0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5771 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4751 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7270 2.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3251 0.8055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3251 1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4591 2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6672 -0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2190 2.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1251 1.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1251 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2190 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1051 5.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6151 4.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1251 3.9818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1939 3.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6150 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6151 4.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0689 3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0689 2.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9950 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6269 -0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5004 -0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5768 -0.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1300 1.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3107 1.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6955 1.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0708 1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7048 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9350 -2.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7811 -2.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6774 -1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7072 -2.4689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5550 -2.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7787 -1.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 -1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7357 -1.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 -0.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -0.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 1.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 0.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 1.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 2.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8639 -3.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -4.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 -3.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 -4.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 -3.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -5.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6038 0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 0.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1644 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3663 1.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 -1.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9781 -1.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6932 -1.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0843 -0.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4591 2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0846 -0.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8793 -0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2498 0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7511 2.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3342 0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7360 0.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8144 -0.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6127 -0.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9714 4.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5857 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9188 5.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1484 5.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2989 5.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0818 4.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6797 3.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2779 4.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2779 1.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6797 2.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6891 0.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5343 1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3008 1.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 14 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 13 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 31 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 4 37 1 0 0 0 0 8 38 1 0 0 0 0 38 39 1 0 0 0 0 2 39 1 0 0 0 0 40 41 2 0 0 0 0 3 41 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 42 49 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 46 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 47 57 1 0 0 0 0 47 58 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 3 62 1 0 0 0 0 5 63 1 0 0 0 0 5 64 1 0 0 0 0 5 65 1 0 0 0 0 6 66 1 0 0 0 0 6 67 1 0 0 0 0 6 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 9 71 1 0 0 0 0 9 72 1 0 0 0 0 10 73 1 0 0 0 0 12 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 17 79 1 0 0 0 0 19 80 1 0 0 0 0 22 81 1 0 0 0 0 24 82 1 0 0 0 0 26 83 1 0 0 0 0 28 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54110 1 0 0 0 0 55111 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 56114 1 0 0 0 0 56115 1 0 0 0 0 57116 1 0 0 0 0 57117 1 0 0 0 0 58118 1 0 0 0 0 58119 1 0 0 0 0 58120 1 0 0 0 0 M END > 167409 > 1405-86-3 > CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)O[CH]6O[CH]([CH](O)[CH](O)[CH]6O[CH]7O[CH]([CH](O)[CH](O)[CH]7O)C(O)=O)C(O)=O > 54ff27b08448f847 $$$$ 167411 ROtclserve11150011392D 0 0.00000 0.000001131823 44 47 0 0 0 0 0 0 0 0 1 V2000 9.8106 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 -0.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6594 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6032 1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6032 -0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6594 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6522 2.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1389 1.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1389 -0.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6522 -1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 24 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 167411 > O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC2=CC3=C(OC4=C(C=CC=C4)C3=O)C=C2 > 6db1112540c2c994 $$$$ 167413 ROtclserve11150011392D 0 0.00000 0.000001131848 69 70 0 0 0 0 0 0 0 0 1 V2000 12.1652 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9084 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8594 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6026 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5536 0.0595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2446 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2935 1.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2142 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4710 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5199 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8257 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 2.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5536 0.0595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8626 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8137 1.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0536 1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5536 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6876 -1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6876 -2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5536 -2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4196 -2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4196 -1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6538 1.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8741 1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4198 -0.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1994 -0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3480 0.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1140 -0.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8936 -0.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7256 0.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5052 -0.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 1.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1799 1.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0314 0.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2654 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4857 2.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3372 0.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1168 0.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 2.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7915 2.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 2.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 2.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 1.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 3.1278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 1.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 3.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 3.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 2.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9180 -0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0536 2.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1506 -1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1506 -2.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5536 -3.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9566 -2.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9566 -1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 6 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 23 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 167413 > CCCCCCCCCCCCCCCC[C]1(NC(=O)NC1=O)C2=CC=CC=C2 > d8cb534cdf6e950f $$$$ 167414 ROtclserve11150011392D 0 0.00000 0.000001131852 65 65 0 0 0 0 0 0 0 0 1 V2000 2.1778 -5.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -4.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.7163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3479 -4.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 -2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 4.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 5.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 6.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 7.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 8.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -6.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -8.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -7.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -6.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -5.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -4.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -5.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -5.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 -4.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -4.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 -5.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -4.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 -3.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -4.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 -3.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -2.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -1.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -2.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -1.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -0.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 -0.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 1.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 1.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 2.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 3.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 2.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 3.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 4.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 5.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 4.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 4.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 5.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 6.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 5.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 6.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 7.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 8.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 8.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 7.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -6.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -7.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 23 65 1 0 0 0 0 M END > 167414 > CCCCCCCCCCCCCCCC[C]1(CC)NC(=O)NC1=O > f9b20fd1b8e518a3 $$$$ 167415 ROtclserve11150011392D 0 0.00000 0.00000123420 999-99-9 44 46 0 0 0 0 0 0 0 0 1 V2000 2.1810 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 2.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 3.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 3.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7529 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -1.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -1.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -2.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -0.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -1.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 2.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 3.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 3.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0220 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 -0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3425 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 6 7 1 0 0 0 0 11 12 2 0 0 0 0 18 19 1 0 0 0 0 23 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167415 > 999-99-9 > OCC1COC(O1)C2=CC=CO2.OC3COC(OC3)C4=CC=CO4 > 1fe25573179f58d6 $$$$ 167416 ROtclserve11150011392D 0 0.00000 0.000001131879 72 72 0 0 0 0 0 0 0 0 2 V2000 5.4641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M CHG 4 8 1 10 -1 11 1 15 -1 M END > 167416 > CCCCCCCCCCCCCCCC(CC)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O > faec25b4d9a5e953 $$$$ 167417 ROtclserve11150011392D 0 0.00000 0.000001131893 35 38 0 0 0 0 0 0 0 0 1 V2000 9.0443 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3979 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3768 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6895 -1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 0.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 0.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 -3.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7899 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2964 -1.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 -0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 1.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 2.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 7 20 2 0 0 0 0 20 21 1 0 0 0 0 10 21 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 167417 > C(OC1=CC2=C(OC3=CC=CC=C23)C=C1)C4=CC=CC=C4 > f8c47058a21ab917 $$$$ 167418 ROtclserve11150011392D 0 0.00000 0.000001131911 23 22 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 167418 > 61940-71-4 > CCCOC[CH](O)CO > 8b6cb4c0a3ad2f13 $$$$ 167419 ROtclserve11150011392D 0 0.00000 0.00000123424 999-99-9 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8090 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -0.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9396 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 167419 > 999-99-9 > OCC1COCO1.OC2COCOC2 > 6c6380f3bae687f6 $$$$ 167420 ROtclserve11150011392D 0 0.00000 0.000001131935 59 59 0 0 0 0 0 0 0 0 1 V2000 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 M END > 167420 > 6697-12-7 > CCCCCCCCCCCCCCCC(=O)C1=CC=CC=C1 > ce24dfc9003fa960 $$$$ 167421 ROtclserve11150011392D 0 0.00000 0.000001131940 78 78 0 0 0 0 0 0 0 0 2 V2000 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -8.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 13 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M CHG 4 8 1 10 -1 11 1 15 -1 M END > 167421 > CCCCCCCCCCCCCCCCCC(CC)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O > ddacc24bd5afc7b9 $$$$ 167422 ROtclserve11150011392D 0 0.00000 0.000001131965 81 81 0 0 0 0 0 0 0 0 2 V2000 5.4641 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -9.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -9.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 8.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 8.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 8.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 8.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 10.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 13 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 M CHG 4 8 1 10 -1 11 1 15 -1 M END > 167422 > CCCCCCCCCCCCCCCCCCC(CC)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O > f47590237e20ace3 $$$$ 167423 ROtclserve11150011392D 0 0.00000 0.000001131976 58 57 0 0 0 0 0 0 0 0 1 V2000 13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 M END > 167423 > 27372-42-5 > CCCCCCCCCCCCCCCCC(=O)CC > ef60cd38e895a71f $$$$ 167424 ROtclserve11150011392D 0 0.00000 0.000001131983 32 34 0 0 0 0 0 0 0 0 1 V2000 10.0232 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1498 -1.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6302 -1.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8967 -0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5172 -1.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2743 -2.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 -0.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 -0.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 167424 > CCCC(=O)C1=CC2=C(OC3=CC=CC=C23)C=C1 > 6dd4ffb2bbe84c97 $$$$ 167425 ROtclserve11150011392D 0 0.00000 0.000001132003 41 43 0 0 0 0 0 0 0 0 1 V2000 7.7527 -2.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.5825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3780 -0.3784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -0.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6895 -1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6684 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -2.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2903 -2.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 -2.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 -1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 -1.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -2.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -1.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 0.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 -1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9195 -2.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7950 -2.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2754 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5419 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -0.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -0.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 2.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 167425 > CCOC(=O)N[CH](CC)C1=CC2=C(OC3=CC=CC=C23)C=C1 > 27f0eb97e63aad4e $$$$ 167426 ROtclserve11150011392D 0 0.00000 0.000001132017 39 42 0 0 0 0 0 0 0 0 1 V2000 7.0864 -1.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.3117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3780 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6895 -1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3768 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3979 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -1.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 -1.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -0.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 0.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 0.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 -0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2964 -1.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7899 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 -3.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 2.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 2.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 1.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 167426 > N[CH](CC1=CC=CC=C1)C2=CC3=C(OC4=CC=CC=C34)C=C2 > 8d081dfd9e61cdd8 $$$$ 167427 ROtclserve11150011392D 0 0.00000 0.000001132041 36 40 0 0 0 0 0 0 0 0 2 V2000 2.8781 -1.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 1.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 2.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -3.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4981 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.8261 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.7319 -0.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -0.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5984 1.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 3.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -3.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 -3.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -3.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 -1.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 2.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 7 25 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M CHG 1 25 1 M END > 167427 > OC1=CC2=C3C(=C1)[O+]=C4C(=C(O)C=CC4=C3C5=CC=CC=C5C2=O)O > 7dd81b58a407b454 $$$$ 167428 ROtclserve11150011392D 0 0.00000 0.000001132042 16 16 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 3 7 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 167428 > 62128-61-4 > ON=C1C(=N)NC(=N)NC1=O > a7f053247ca3be84 $$$$ 167429 ROtclserve11150011392D 0 0.00000 0.000001132043 42 45 0 0 0 0 0 0 0 0 1 V2000 7.2125 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0051 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 1.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5408 -0.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 18 21 1 0 0 0 0 5 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 167429 > 2786-71-2 > NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC4=CC=CC=C4)C=C1S(O)(=O)=O > 24b7415f38528c7e $$$$ 167430 ROtclserve11150011392D 0 0.00000 0.000001132056 33 37 0 0 0 0 0 0 0 0 1 V2000 2.7732 -4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 2.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -4.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -1.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 2.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 3.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 4.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 3.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 -1.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -2.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -4.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 167430 > 242-51-3 > O1C2=C(C=C3C=CC=CC3=C2)C4=C1C=C5C=CC=CC5=C4 > 3e830678ddd37741 $$$$ 167431 ROtclserve11150011392D 0 0.00000 0.000001132057 37 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.9542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6980 0.1954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1980 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 1.9201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9568 1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 2.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1980 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 1.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 1.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 -0.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -0.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 2.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 0.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 1.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 3.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 2.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -0.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 -2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0080 -3.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 -3.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 -2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 167431 > OC(=O)C1=C(C=CC=C1)C(=O)O[CH]2C[CH]3C=C[CH]2C34CC4 > d92ff590f6144358 $$$$ 167432 ROtclserve11150011392D 0 0.00000 0.000001132070 18 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 167432 > 624-49-7 > COC(=O)C=CC(=O)OC > 56eea38da605e3ab $$$$ 167433 ROtclserve11150011392D 0 0.00000 0.00000123438 36195-09-2 26 28 0 0 0 0 0 0 0 0 1 V2000 7.5988 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5988 -1.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 0.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -1.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 -0.8225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -0.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 0.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 0.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7092 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 2.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 0.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 2.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 2.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167433 > 36195-09-2 > OC(=O)C1C2CCC3C(C12)C3C(O)=O > b366c8f734842f58 $$$$ 167434 ROtclserve11150011392D 0 0.00000 0.000001132071 37 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.9542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6980 0.1954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1980 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 1.9201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9568 1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 2.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1980 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 1.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 1.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 -0.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -0.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 2.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 0.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 1.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 3.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 2.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -0.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 -2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0080 -3.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 -3.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 -2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 167434 > OC(=O)C1=C(C=CC=C1)C(=O)O[CH]2C[CH]3C=C[CH]2C34CC4 > d92ff590f6144358 $$$$ 167435 ROtclserve11150011392D 0 0.00000 0.000001132084 30 32 0 0 0 0 0 0 0 0 1 V2000 11.2369 -1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -2.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1729 -0.5583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6729 0.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7011 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5059 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 1.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9958 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 -1.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3755 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 0.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -1.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -1.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5518 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 2.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 2.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 167435 > OC(=O)[CH]1C[CH]2[CH]3C[CH]([CH]2C1)C(=C3)C(O)=O > ce980b09c052fbcd $$$$ 167436 ROtclserve11150011392D 0 0.00000 0.000001132094 35 38 0 0 0 0 0 0 0 0 1 V2000 8.1980 -2.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -1.4697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -0.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1980 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 -2.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6980 -2.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1980 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6980 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1980 -1.4697 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 -1.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -0.6037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8660 0.1551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 1.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9568 0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 -2.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0080 -2.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0080 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 -1.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 0.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -1.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 0.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 1.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 2.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 2 11 1 0 0 0 0 7 10 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 167436 > BrC1=CC=C(C=C1)S(=O)(=O)O[CH]2C[CH]3C=C[CH]2C34CC4 > 3897de54c844e535 $$$$ 167437 ROtclserve11150011392D 0 0.00000 0.000001132107 28 30 0 0 0 0 0 0 0 0 1 V2000 11.2369 -1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -2.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1729 -0.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6729 0.3077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7011 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 1.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9958 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 -1.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3755 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 0.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -1.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5518 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 2.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 2.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 167437 > 37995-02-1 > OC(=O)C1=C[CH]2[CH]3C[CH]([CH]2C1)C(=C3)C(O)=O > 15422b4116019964 $$$$ 167438 ROtclserve11150011392D 0 0.00000 0.000001132120 34 36 0 0 0 0 0 0 0 0 1 V2000 11.7369 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2369 -1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -2.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1729 -0.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6729 0.3077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7011 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 1.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9958 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 -2.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -2.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2739 -1.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3755 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 0.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -1.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5518 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 2.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 2.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 2 0 0 0 0 16 18 1 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167438 > 53639-59-1 > COC(=O)C1=C[CH]2[CH]3C[CH]([CH]2C1)C(=C3)C(=O)OC > 7bb19219ba6355e4 $$$$ 167439 ROtclserve11150011392D 0 0.00000 0.000001132133 20 21 0 0 0 0 0 0 0 0 1 V2000 6.0986 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 4 9 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 167439 > 78293-52-4 > OC(=O)[CH]1[CH]2CC=CC[CH]12 > 098d93e37a628263 $$$$ 167440 ROtclserve11150011392D 0 0.00000 0.000001132157 37 39 0 0 0 0 0 0 0 0 1 V2000 4.7525 0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -1.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 0.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 1.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0314 3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 2.4370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2771 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -0.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 0.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 0.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -3.7450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 -3.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -2.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 -1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -0.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 0.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 3.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 2.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 1.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 1.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 1.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 0.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 167440 > CN(C1=CC=CC=C1)C(=O)[C]2(C)C[CH]3C[CH]2C=C3 > 58e57e4f30bb1fce $$$$ 167441 ROtclserve11150011392D 0 0.00000 0.000001132160 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.4625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1355 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0314 2.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2771 0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -0.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 0.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -0.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -0.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167441 > 7106-01-6 > C[C]1(CO)C[CH]2CC[CH]1C2 > 8743507ef06eb748 $$$$ 167442 ROtclserve11150011392D 0 0.00000 0.000001132168 40 43 0 0 0 0 0 0 0 0 1 V2000 3.7427 -0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.8631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2602 0.8565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.1606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7238 -0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 -1.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6753 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0099 -1.3441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1129 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9351 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 -3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 3.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 4.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -0.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -1.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 -1.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 -0.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5484 0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -1.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 1.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 -3.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -3.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 167442 > C[C]1(C[CH]2C[CH]1C=C2)C(=O)N3[CH](C=CC4=C3C=CC=C4)C#N > 63d3a80fc7669725 $$$$ 167443 ROtclserve11150011392D 0 0.00000 0.000001132176 29 30 0 0 0 0 0 0 0 0 1 V2000 3.1355 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 0.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -1.5525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 -2.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 -0.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 1.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0314 3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 2.4370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2771 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -0.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 0.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -0.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 -2.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -2.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 -3.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 0.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 3.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 2.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 1.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 1.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 1.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 0.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 167443 > C[C]1(C[CH]2C[CH]1C=C2)C=NNC(N)=O > b16370795bff41d8 $$$$ 167444 ROtclserve11150011392D 0 0.00000 0.000001132189 48 50 0 0 0 0 0 0 0 0 2 V2000 9.2688 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5276 1.7021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7956 0.7021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5367 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 -2.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -2.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -3.9381 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8966 -4.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 -4.6452 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4142 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.5920 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.3739 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2956 1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7864 2.6680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0498 3.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1543 4.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1363 4.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6184 1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3596 0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1083 0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8677 0.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2874 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -0.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 -0.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -3.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -2.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -0.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0249 2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 1.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1666 3.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 4.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 5.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5377 4.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 4.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 4.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2097 1.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8304 2.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1475 0.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9509 0.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 9 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 4 11 1 13 -1 17 1 19 -1 M END > 167444 > CC1(C)[CH]2CC[C]1(C)[CH](COC(=O)C3=CC(=CC(=C3)[N+]([O-])=O)[N+]([O-])=O)C2 > 387c8267a07d25bf $$$$ 167445 ROtclserve11150011392D 0 0.00000 0.000001132201 29 30 0 0 0 0 0 0 0 0 1 V2000 4.8423 3.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.1238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4836 -0.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2247 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.0897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3064 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 3.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 3.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 3.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 2.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 -0.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -0.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 1.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -1.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 167445 > 1125-19-5 > CC1(C)[CH]2CC[CH]1[CH](CO)C2 > 34a97bcb8f012fbf $$$$ 167446 ROtclserve11150011392D 0 0.00000 0.000001132207 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4154 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.0897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4063 1.0897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1475 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -1.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -3.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 2.0557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9285 3.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 4.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 3.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 1.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 -1.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 0.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -0.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7463 -0.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -3.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -3.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 0.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 2.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 3.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 4.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 4.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 4.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 3.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 2.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 1.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 1.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0262 -0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 0.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 167446 > 91843-45-7 > CC1(C)[CH]2CC[C]1(C)[CH](C2)C=NNC(N)=O > 7d6623de150a3815 $$$$ 167447 ROtclserve11150011392D 0 0.00000 0.000001132218 28 29 0 0 0 0 0 0 0 0 1 V2000 3.8243 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -0.0075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7202 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.9584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9659 -0.1415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -2.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -1.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -2.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -2.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -0.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 2.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 1.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 0.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -1.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 167447 > 473-19-8 > C[CH]1[CH]2CC[CH](C2)C1(C)C > 87f6f5f981dc4d16 $$$$ 167448 ROtclserve11150011392D 0 0.00000 0.000001132223 25 26 0 0 0 0 0 0 0 0 1 V2000 4.9568 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.6211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4836 -0.3789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2247 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.5870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7378 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 -0.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 -0.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 1.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.7204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 167448 > C[C]12CC[CH](C[CH]1C(O)=O)C2 > c9ddd143dc29e545 $$$$ 167449 ROtclserve11150011392D 0 0.00000 0.000001132233 32 33 0 0 0 0 0 0 0 0 1 V2000 4.9568 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.1238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7378 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 3.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.0897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9836 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2247 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 -0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -1.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 -1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 3.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 3.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 3.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 2.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 1.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -0.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -1.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > 167449 > 91212-33-8 > CC1(C)[CH]2CC[C]1(C)[CH](CO)C2 > f037490b0fefe533 $$$$ 167450 ROtclserve11150011392D 0 0.00000 0.00000123455 999-99-9 26 27 0 0 0 0 0 0 0 0 1 V2000 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167450 > 999-99-9 > OC1CC2CC1C(C2C(O)=O)C(O)=O > 070ec01c32cae1da $$$$ 167451 ROtclserve11150011392D 0 0.00000 0.00000123456 4582-20-1 23 25 0 0 0 0 0 0 0 0 1 V2000 3.4755 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -0.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -1.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167451 > 4582-20-1 > OC(=O)C1C2CC3OC(=O)C1C3C2 > 672b181227f90bf2 $$$$ 167452 ROtclserve11150011392D 0 0.00000 0.00000123457 999-99-9 23 25 0 0 0 0 0 0 0 0 1 V2000 3.4755 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.9271 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -0.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167452 > 999-99-9 > OC(=O)C1C2CC3C(OC(=O)C13)C2Br > d7a61109353c68a8 $$$$ 167453 ROtclserve11150011392D 0 0.00000 0.000001132240 24 25 0 0 0 0 0 0 0 0 1 V2000 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 167453 > 42392-43-8 > OC(=O)[CH]1[CH]2C[CH]([CH]1C(O)=O)C(=O)C2 > ab9c9f0f1173a173 $$$$ 167454 ROtclserve11150011392D 0 0.00000 0.000001132253 31 32 0 0 0 0 0 0 0 0 1 V2000 6.1225 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -2.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.5870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4063 1.5870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9285 3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 2.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1742 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 -1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 0.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 4.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 3.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 2.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 1.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 2.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0262 0.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 167454 > CC(=NNC(N)=O)[CH]1C[CH]2CC[CH]1C2 > 73cc4d6f2d532a6a $$$$ 167455 ROtclserve11150011392D 0 0.00000 0.000001132265 32 33 0 0 0 0 0 0 0 0 1 V2000 5.6049 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -0.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.2334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8886 1.2334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4109 3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 2.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6566 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7206 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 -1.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -1.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -1.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -2.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -3.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -3.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 0.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 3.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5277 2.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 1.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 0.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5707 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1915 2.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5085 -0.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3119 0.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 167455 > CC(=O)NN=C(C)[CH]1C[CH]2CC[CH]1C2 > 499fd6f1fdd947bf $$$$ 167456 ROtclserve11150011392D 0 0.00000 0.00000123461 999-99-9 32 33 0 0 0 0 0 0 0 0 1 V2000 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 167456 > 999-99-9 > COC(=O)C1C2CC(O)C(C2)C1C(=O)OC > c3f59cbf8288b95a $$$$ 167457 ROtclserve11150011392D 0 0.00000 0.000001132274 14 15 0 0 0 0 0 0 0 0 1 V2000 5.3665 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9865 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 1.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -1.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 167457 > OC(=O)[CH]1[CH]2C=C[CH]12 > c324ab2da1ea57c7 $$$$ 167458 ROtclserve11150011392D 0 0.00000 0.000001132286 20 21 0 0 0 0 0 0 0 0 1 V2000 4.1232 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -2.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.0918 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0314 2.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2771 0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -0.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -0.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 167458 > OC(=O)[C]1(Cl)C[CH]2C[CH]1C=C2 > 48deb34ae6ff4371 $$$$ 167459 ROtclserve11150011392D 0 0.00000 0.00000123464 999-99-9 75 82 0 0 0 0 0 0 0 0 1 V2000 2.9659 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4487 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3147 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3147 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1150 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1150 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5143 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9154 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1150 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9154 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5143 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7140 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7158 -2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9154 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7158 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7140 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9136 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4375 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7233 2.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7158 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8041 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5761 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9136 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8894 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5402 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -1.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 0.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 2.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 2.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -1.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -0.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 1.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 0.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7165 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5136 -2.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5781 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9154 -2.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4523 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7140 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4170 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8913 1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0638 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7621 -0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7140 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3441 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0267 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 0.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9278 1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9330 2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2145 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5093 -1.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1554 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7058 1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6676 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6676 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 2.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 25 31 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > 167459 > 999-99-9 > COC1=CC2=C(C=C1OC)C34CCN5CC6=CCOC7CC(=O)N2C3C7C6CC45.OC8CC9CCC8C9 > c13a5411f57fb05c $$$$ 167460 ROtclserve11150011392D 0 0.00000 0.000001132302 20 21 0 0 0 0 0 0 0 0 1 V2000 2.9659 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.8619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9568 0.1381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4790 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.1040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7247 0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -1.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -0.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 2.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 2.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 1.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 0.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 0.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -1.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -0.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 167460 > 497-37-0 > O[CH]1C[CH]2CC[CH]1C2 > 8ea79cefdd0cf0af $$$$ 167461 ROtclserve11150011392D 0 0.00000 0.000001132306 35 37 0 0 0 0 0 0 0 0 1 V2000 5.1566 -1.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 1.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6651 2.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1873 4.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9239 3.1653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4331 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7559 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -4.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 -0.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 0.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7057 1.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5051 4.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 4.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3041 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 1.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3119 2.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7713 0.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 -0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -2.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -3.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -4.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -4.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 167461 > 92646-67-8 > O=C(NC1=CC=CC=C1)OC[CH]2C[CH]3C[CH]2C=C3 > e0c559c963500aaa $$$$ 167462 ROtclserve11150011392D 0 0.00000 0.000001132315 24 25 0 0 0 0 0 0 0 0 1 V2000 2.7071 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -0.3789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6639 0.6211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1861 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 1.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4319 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -1.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 1.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3460 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 1.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -0.7204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 167462 > NC[CH]1C[CH]2CC[CH]1C2 > b4a7d5e5d85c3f2a $$$$ 167463 ROtclserve11150011392D 0 0.00000 0.000001132323 36 38 0 0 0 0 0 0 0 0 1 V2000 5.6049 -2.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -0.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 0.3628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1134 1.3628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6356 3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.3288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8813 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9453 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 -0.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1766 -1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 -0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -0.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 3.8437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0225 3.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7524 2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 1.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7955 1.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4162 2.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7333 0.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5366 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -0.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 167463 > O=C(NC[CH]1C[CH]2CC[CH]1C2)C3=CC=CC=C3 > 3456661a546ebaa5 $$$$ 167464 ROtclserve11150011392D 0 0.00000 0.000001132333 41 43 0 0 0 0 0 0 0 0 2 V2000 8.5027 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -0.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -1.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.6043 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4483 -3.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8972 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3801 -3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -0.1548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4495 0.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 0.1040 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0544 0.6217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7864 1.6217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3086 3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0452 2.5876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5544 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8772 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6184 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0643 -1.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9411 -1.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9411 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0092 -2.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -0.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -3.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 -3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8270 1.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6264 4.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6955 3.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4254 3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 2.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 1.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4685 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0892 2.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4063 0.2802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2097 0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 2 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 7 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 4 9 1 11 -1 14 1 16 -1 M END > 167464 > 94065-82-4 > CC(=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)[CH]2C[CH]3CC[CH]2C3 > d7ac27dcfd3e0a5b $$$$ 167465 ROtclserve11150011392D 0 0.00000 0.000001132341 44 47 0 0 0 0 0 0 0 0 1 V2000 3.1044 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -1.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0555 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 0.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 4.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5475 4.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4536 4.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4536 3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5475 2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 1.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -3.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5576 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 -3.9365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0432 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -4.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -0.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -0.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -1.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 0.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -0.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3245 1.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 5.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 4.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 3.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 5.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9893 4.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9893 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 2.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 -4.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 -3.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 -4.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -0.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -5.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -3.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 5 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 6 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 167465 > C[C]1(COC(=O)NC2=C3C=CC=CC3=CC=C2)C[CH]4C[CH]1C=C4 > 27356cc3d13fa02f $$$$ 167466 ROtclserve11150011392D 0 0.00000 0.000001132354 32 34 0 0 0 0 0 0 0 0 2 V2000 3.6410 4.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 3.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1410 2.7390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5517 1.9208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7102 0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 4.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.6469 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4097 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -4.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -4.0034 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4754 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 4.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 4.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 3.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 2.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 1.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 4.7794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 3.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 2.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -2.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -0.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -2.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 11 1 17 -1 M END > 167466 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)O[CH]2C[CH]3CC=C[CH]23 > 9cd4966f8c0f7683 $$$$ 167468 ROtclserve11150011392D 0 0.00000 0.000001132369 21 22 0 0 0 0 0 0 0 0 1 V2000 2.9742 -1.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -0.3694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4050 0.4488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5960 1.0366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9050 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 1.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9050 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.7479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -0.5122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 0.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 1.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 2.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 0.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 2.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 0.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 0.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 1.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 0.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -0.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 167468 > C[CH]1C=C[CH]2C[CH](O)[CH]12 > 123594f08d347229 $$$$ 167469 ROtclserve11150011392D 0 0.00000 0.000001132389 36 38 0 0 0 0 0 0 0 0 1 V2000 4.8660 1.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -4.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -3.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.8034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 4.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 3.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -0.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -0.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 -1.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -3.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -4.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -4.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -3.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -4.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -4.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 -3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 -2.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 2 10 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 167469 > O=S(=O)(OCC1C2CCC1CC2)C3=CC=CC=C3 > e2da0bf556ac833d $$$$ 167470 ROtclserve11150011392D 0 0.00000 0.000001132397 21 22 0 0 0 0 0 0 0 0 1 V2000 4.7202 2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 1.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 0.6582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4568 -0.3244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 -1.4243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4659 -2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -1.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0299 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -3.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1655 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.9998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 0.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -0.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -2.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -1.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 -0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 167470 > OC(=O)[CH]1[CH]2CC[CH]1C(=O)[CH]2Br > 32797fc0007d5633 $$$$ 167471 ROtclserve11150011392D 0 0.00000 0.000001132408 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.0449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9659 -2.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -0.0449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2711 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 0.9210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2071 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -1.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -2.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -2.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -0.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1212 -0.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 2.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 1.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 167471 > C[C]1(O)C[CH]2CC[CH]1C=C2 > 9fe78e094ac6ba75 $$$$ 167472 ROtclserve11150011392D 0 0.00000 0.000001132412 21 22 0 0 0 0 0 0 0 0 1 V2000 3.7543 1.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.8074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.7733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0640 -2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 1.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 0.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -0.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -2.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -3.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -3.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 167472 > 90198-83-7 > OCC1[CH]2CC[CH]1C=C2 > 807c18fe146f57a0 $$$$ 167473 ROtclserve11150011392D 0 0.00000 0.000001132422 19 20 0 0 0 0 0 0 0 0 1 V2000 6.7807 -1.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 0.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 0.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.1618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9709 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 1.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.8694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 0.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 167473 > 4350-83-8 > O=C1O[CH]2CCC[CH]1C2 > 56185b48bfb26ed6 $$$$ 167474 ROtclserve11150011392D 0 0.00000 0.000001132426 23 24 0 0 0 0 0 0 0 0 1 V2000 4.4790 2.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 1.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 0.7876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9568 -1.1609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2247 -2.1609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 -3.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0476 -0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 3.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -2.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -3.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 -0.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 0.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 -0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -2.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -2.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167474 > 60104-05-4 > O[CH]1C[CH]2CC[CH]1[CH]2C(O)=O > 5f0da4c92cff1ccb $$$$ 167475 ROtclserve11150011392D 0 0.00000 0.000001132436 33 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 167475 > CCOC(=O)CC(=CCC)C(=O)OCC > 24db5cbd4f648ab1 $$$$ 167476 ROtclserve11150011392D 0 0.00000 0.000001132454 24 25 0 0 0 0 0 0 0 0 1 V2000 5.0568 -2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4428 0.0707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9650 2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 1.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2107 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -1.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -2.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 2.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 1.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -0.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 0.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 0.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0627 -1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -1.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 167476 > 61063-16-9 > O[C]1(C[CH]2CC[CH]1C2)C=C > e571a0b68fd6adf5 $$$$ 167477 ROtclserve11150011392D 0 0.00000 0.000001132465 26 27 0 0 0 0 0 0 0 0 1 V2000 7.2067 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -2.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 -2.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -1.2563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167477 > 3900-49-0 > COC1=CC2=CC=CC(=C2C=C1)OC > 99965c968ec70aae $$$$ 167478 ROtclserve11150011392D 0 0.00000 0.00000123482 999-99-9 64 62 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8723 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3142 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9157 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5822 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1836 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6044 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0029 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7953 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1742 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4142 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0123 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 M END > 167478 > 999-99-9 > CCCC(C(CCC)C(O)=O)C(O)=O.CCCC(C(CCC)C(O)=O)C(O)=O > 6a0a67478efd9ebc $$$$ 167480 ROtclserve11150011392D 0 0.00000 0.000001132470 15 15 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M CHG 1 2 1 M END > 167480 > C[N+]1=CC=CC=C1 > 80398859905d6d1a $$$$ 167481 ROtclserve11150011392D 0 0.00000 0.00000123484 999-99-9 49 51 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 0.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0126 0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5764 -0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1743 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1582 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -3.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1429 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1582 2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8902 0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0147 -3.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8902 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8902 3.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 1.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 0.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -0.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6053 1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 1.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 0.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7705 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8810 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1369 -0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -2.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0543 -3.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6570 -1.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -3.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6085 -3.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7552 1.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1582 2.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4272 0.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8902 3.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2702 3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 7 9 1 0 0 0 0 12 13 1 0 0 0 0 15 18 1 0 0 0 0 19 21 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 167481 > 999-99-9 > CO.COC1=CC=C2CC3N(C)CCC34CCC(=O)C=C4C2=C1O > 017b0a51a15c7187 $$$$ 167482 ROtclserve11150011392D 0 0.00000 0.000001132473 42 46 0 0 0 0 0 0 0 0 1 V2000 3.7553 -3.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -2.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.8823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9482 -0.8823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4704 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 1.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6405 2.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2337 3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 2.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 2.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 0.0836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7161 -1.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6412 -2.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -2.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -0.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 1.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 2.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5982 3.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 4.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 2.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 2.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 2.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 0.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 0.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -0.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 -0.8616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 -0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 -2.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 -1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167482 > O=C1OC(=O)[CH]2[CH]3CC[CH]([CH]12)C3(C4=CC=CC=C4)C5=CC=CC=C5 > 6b12964b950f10d5 $$$$ 167483 ROtclserve11150011392D 0 0.00000 0.000001132485 42 44 0 0 0 0 0 0 0 0 2 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M CHG 1 8 1 M END > 167483 > C(C[N+]1=CC=C(C=CC2=CC=CC=C2)C=C1)C3=CC=CC=C3 > 2414ed092f9eb8f4 $$$$ 167484 ROtclserve11150011392D 0 0.00000 0.000001132494 28 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 12 14 1 0 0 0 0 4 15 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 167484 > 18065-78-6 > O=C1C=CC=CN1CCC2=CC=CC=C2 > 37b3e893b4758879 $$$$ 167485 ROtclserve11150011392D 0 0.00000 0.000001132517 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1355 -1.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.0707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0314 2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.0367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2771 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -1.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -1.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 2.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -0.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 0.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 0.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 167485 > 3212-16-6 > C[C]1(O)C[CH]2CC[CH]1C2 > 99b73b1a254959e7 $$$$ 167486 ROtclserve11150011392D 0 0.00000 0.000001132521 25 26 0 0 0 0 0 0 0 0 1 V2000 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 167486 > 41476-87-3 > C[CH]1[CH]2CC[CH](C2)[CH]1C(O)=O > 897408147d1976f2 $$$$ 167487 ROtclserve11150011392D 0 0.00000 0.000001132533 28 29 0 0 0 0 0 0 0 0 1 V2000 5.4568 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2071 -1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -1.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 6 12 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 167487 > 60383-61-1 > C[CH]1[CH]2CC[CH](C2)[CH]1OC(C)=O > 7ebb02ca49ee7f28 $$$$ 167488 ROtclserve11150011392D 0 0.00000 0.00000123491 999-99-9 56 58 0 0 0 0 0 0 0 0 1 V2000 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4959 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2030 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5299 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7547 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9441 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4867 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2547 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0089 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3187 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7455 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5775 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2466 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3453 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7837 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5430 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5273 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2070 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3267 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3958 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1066 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9100 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4492 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1283 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1257 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1688 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7895 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 167488 > 999-99-9 > COC(=O)C1C(C)C2CCC1C2.COC(=O)C3C(C)C4CCC3C4 > dac77872dc711457 $$$$ 167489 ROtclserve11150011392D 0 0.00000 0.00000123492 999-99-9 71 75 0 0 0 0 0 0 0 0 1 V2000 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9370 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9370 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5534 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6970 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7605 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5476 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6873 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6970 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9370 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8945 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4672 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6356 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3351 3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3427 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4740 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5629 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5341 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2439 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4962 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6898 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5341 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0936 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2684 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6963 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9472 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6898 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3863 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6784 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1388 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0368 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6430 2.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8732 3.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0272 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9416 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 22 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 167489 > 999-99-9 > COC1=CC2=C(C=CN=C2C=C1)C(O)C3CC4CCN3CC4C=C.CC5C6CC(C=C6)C5C(O)=O > 45cf0b6dde25843c $$$$ 167490 ROtclserve11150011392D 0 0.00000 0.000001132569 34 35 0 0 0 0 0 0 0 0 1 V2000 3.9142 -0.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4568 3.0012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 2.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4659 1.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 0.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -0.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -1.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -3.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -3.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 2.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 4.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 4.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 1.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 0.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 2.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 2.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 0.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 1.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 2 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 167490 > C[CH]1[CH]2CC[CH](C2)[CH]1C(C)=NNC(N)=O > ae8e832b584d22cf $$$$ 167491 ROtclserve11150011392D 0 0.00000 0.000001132579 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1355 -1.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.0707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0314 2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.0367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2771 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -1.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -1.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 2.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -0.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 0.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 0.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 167491 > 3212-15-5 > C[C]1(O)C[CH]2CC[CH]1C2 > 99b73b1a254959e7 $$$$ 167492 ROtclserve11150011392D 0 0.00000 0.000001132583 23 24 0 0 0 0 0 0 0 0 1 V2000 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167492 > 4397-24-4 > C[CH]1[CH]2C[CH](C=C2)[CH]1C(O)=O > ded7ff5701a8d7e3 $$$$ 167493 ROtclserve11150011392D 0 0.00000 0.000001132595 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4568 1.3282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7202 2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.3622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4659 -0.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2071 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 0.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 2.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -1.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -0.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -0.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 167493 > C[CH]1[CH](N)[CH]2CC[CH]1C2 > 2a2eedee1bf77996 $$$$ 167494 ROtclserve11150011392D 0 0.00000 0.000001132603 34 36 0 0 0 0 0 0 0 0 1 V2000 2.5176 -0.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.6378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -4.5015 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 1.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6992 2.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2214 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 3.5188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4671 2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7899 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 -0.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 0.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 1.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 1.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 5.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 4.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 4.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 3.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8053 1.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 11 1 0 0 0 0 7 10 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 167494 > BrC1=CC=C(C=C1)S(=O)(=O)OC[CH]2C[CH]3C[CH]2C=C3 > c816d6f1fda277a2 $$$$ 167495 ROtclserve11150011392D 0 0.00000 0.000001132616 20 22 0 0 0 0 0 0 0 0 1 V2000 2.4338 0.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -0.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -0.1086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3224 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7079 1.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.3677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 0.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -0.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -2.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 -1.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 167495 > 697-25-6 > OC(=O)C12CC3C[CH]1[CH]2C3 > 9b98e2ebae67fed3 $$$$ 167496 ROtclserve11150011392D 0 0.00000 0.000001132619 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1355 -1.5525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.3811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0314 2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.3470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2771 0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -2.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 2.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -0.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 0.4018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 1.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -0.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -0.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 167496 > 80605-63-6 > C[C]1(N)C[CH]2CC[CH]1C2 > fbbb3d50b2981b44 $$$$ 167497 ROtclserve11150011392D 0 0.00000 0.000001132623 33 35 0 0 0 0 0 0 0 0 1 V2000 6.8296 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -1.3449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 -2.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 -0.1201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8205 0.8799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3427 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0793 1.8458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5884 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9113 1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6525 0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -0.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3801 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 -1.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -1.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 -0.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8610 0.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 3.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 2.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4595 2.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 1.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 0.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4673 1.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9267 -0.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -0.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -3.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -3.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 167497 > BrC1=CC=C(C=C1)S(=O)(=O)C[CH]2C[CH]3C[CH]2C=C3 > 83b77e89553dcede $$$$ 167498 ROtclserve11150011392D 0 0.00000 0.000001132636 37 39 0 0 0 0 0 0 0 0 2 V2000 4.7680 3.2924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0314 4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 2.3265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7771 1.3265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1355 0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 1.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -3.4979 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1983 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 -3.6543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8276 -1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 4.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 4.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 1.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 2.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 1.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 2.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 3.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 0.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 1.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 1.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 0.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 0.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -2.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -1.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -1.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 -0.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M CHG 2 12 1 18 -1 M END > 167498 > 22467-58-9 > C[C]1(C[CH]2CC[CH]1C2)OC(=O)C3=CC=C(C=C3)[N+]([O-])=O > aa9f4a709e3dcca6 $$$$ 167499 ROtclserve11150011392D 0 0.00000 0.000001132645 29 30 0 0 0 0 0 0 0 0 1 V2000 8.5127 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0127 -0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8787 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7030 2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 1.1023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8366 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6456 -1.1068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8535 -2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -1.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 -1.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0496 -0.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1887 -0.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4157 0.7052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 0.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 2.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 1.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -0.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -2.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -2.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 167499 > 27779-29-9 > C[CH]1[CH](O)C[CH]2C[CH]1C2(C)C > e75490f667586a87 $$$$ 167500 ROtclserve11150011392D 0 0.00000 0.00000123503 35211-83-7 34 36 0 0 0 0 0 0 0 0 1 V2000 7.4393 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -1.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4393 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 2.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 2.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 2.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -0.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -3.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 -3.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -2.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 0.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 0.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -1.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.9406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 3.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 2.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4671 3.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 3.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 16 18 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167500 > 35211-83-7 > COC(=O)C1C2C=CC(C3C=CC23)C1C(=O)OC > 7099847a2b612bc4 $$$$ 167501 ROtclserve11150011392D 0 0.00000 0.000001132654 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 167501 > OC(=O)CC1CCC(CC1)CC(O)=O > 9b4e92e60e42a4c8 $$$$ 167502 ROtclserve11150011392D 0 0.00000 0.000001132679 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.0449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9659 -2.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -1.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -2.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -2.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -0.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1212 -0.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 2.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167502 > 2565-96-0 > C[C]1(O)CC2CCC1CC2 > 060284db85f1f010 $$$$ 167503 ROtclserve11150011392D 0 0.00000 0.000001132681 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2156 0.4381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0476 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9836 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -3.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -2.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 0.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 3.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 167503 > 771-73-3 > COC(=O)[CH]1C[CH]2CC[CH]1C=C2 > ba0d9845b1a88aa7 $$$$ 167504 ROtclserve11150011392D 0 0.00000 0.000001132693 30 30 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 167504 > CCOC(=O)C1CCC(CC1)C(O)=O > 21e13b124d177183 $$$$ 167505 ROtclserve11150011392D 0 0.00000 0.000001132700 21 22 0 0 0 0 0 0 0 0 1 V2000 2.7247 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.9210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0476 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -0.0449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2247 -1.0449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 -2.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -0.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 2.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 1.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 167505 > 55320-40-6 > O[CH]1C[CH]2CC[CH]1C=C2 > 2ab024e144c28692 $$$$ 167506 ROtclserve11150011392D 0 0.00000 0.000001132704 26 27 0 0 0 0 0 0 0 0 1 V2000 2.2588 -1.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2156 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -2.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 0.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 3.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 2.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167506 > 5019-91-0 > OC[CH]1CC2CCC1CC2 > 06cfa03001be46ff $$$$ 167507 ROtclserve11150011392D 0 0.00000 0.000001132710 39 41 0 0 0 0 0 0 0 0 1 V2000 2.5176 -0.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.8208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -1.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -4.6845 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 1.3699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6992 2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7899 2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 3.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4671 2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 4.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 4.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -3.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 0.9925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1148 2.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3191 1.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1224 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3813 2.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0020 3.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 2.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 4.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3242 5.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 4.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 3.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 2 11 1 0 0 0 0 7 10 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 167507 > 40500-82-1 > BrC1=CC=C(C=C1)S(=O)(=O)OC[CH]2CC3CCC2CC3 > f7d3a61b5e28ef67 $$$$ 167508 ROtclserve11150011392D 0 0.00000 0.000001132720 19 20 0 0 0 0 0 0 0 0 1 V2000 2.2412 -2.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0640 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 0.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 0.1716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3557 2.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 1.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 167508 > 2220-40-8 > O=C1C[CH]2CC[CH]1C=C2 > 878a09a2ced2fc0c $$$$ 167509 ROtclserve11150011392D 0 0.00000 0.00000123512 999-99-9 58 60 0 0 0 0 0 0 0 0 1 V2000 3.6730 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7279 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4350 -1.4715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9867 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7279 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1421 -0.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1421 -2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5089 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2547 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8187 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6135 3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5954 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9959 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0775 0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -2.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 0.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -0.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 2.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3460 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 1.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2889 3.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1660 -0.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3723 -1.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9817 -2.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6066 -1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2301 3.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6783 3.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9969 3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8476 3.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0290 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3432 1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6257 1.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4840 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2069 -0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6688 0.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 16 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 167509 > 999-99-9 > CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2.NCC3CC4CCC3CC4 > 936d13cdadab8623 $$$$ 167510 ROtclserve11150011392D 0 0.00000 0.000001132727 22 22 0 0 0 0 0 0 0 0 1 V2000 5.9142 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7071 0.0429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7071 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 0.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -0.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 3.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 2.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 167510 > 37971-54-3 > CC1=C(C)[CH]([CH]1C(O)=O)C(O)=O > a63b97b494efa71c $$$$ 167511 ROtclserve11150011392D 0 0.00000 0.000001132746 56 58 0 0 0 0 0 0 0 0 1 V2000 4.0000 -0.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5731 2.6705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5731 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 3.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 3.5366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 4.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5731 4.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5731 4.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0731 3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0731 3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5731 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5731 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 2.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1557 2.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 4.9395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8831 4.9395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0731 2.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6931 3.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0731 4.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8831 2.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 2.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 4.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 4.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 3.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 2.6705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 2.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 2 11 1 0 0 0 0 16 17 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 167511 > CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2[CH](COS(=O)(=O)C3=CC=C(C)C=C3)C(=C2C)C > 624ba9fb15bb6a51 $$$$ 167512 ROtclserve11150011392D 0 0.00000 0.00000123515 999-99-9 65 67 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 -0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5123 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4782 -0.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7961 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9606 -2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6280 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9265 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 -3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8868 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1853 -1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6336 -2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5559 0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8366 1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5163 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8491 -1.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7051 3.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4160 0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2193 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 2.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 1.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4351 3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 -3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -3.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4781 1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0989 2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2325 -2.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 -4.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 25 29 1 0 0 0 0 28 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 15 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 167512 > 999-99-9 > CNC(C)C(O)C1=CC=CC=C1.CC2C3CCC(C3)C2OC(=O)C4=C(C=CC=C4)C(O)=O > 916aca6be17a944b $$$$ 167513 ROtclserve11150011392D 0 0.00000 0.000001132782 25 26 0 0 0 0 0 0 0 0 1 V2000 2.9659 -2.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1815 0.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7037 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 1.9405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9495 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2723 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -2.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -2.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 -0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 3.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 1.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 0.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8636 0.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8014 -0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 0.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 167513 > NNC(=O)[CH]1C[CH]2CC[CH]1C2 > f282df01cc1801c3 $$$$ 167514 ROtclserve11150011392D 0 0.00000 0.000001132793 22 21 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 167514 > 1119-43-3 > COC(=O)C=CC=CC(=O)OC > 485bd5d9f053d944 $$$$ 167515 ROtclserve11150011392D 0 0.00000 0.000001132794 25 26 0 0 0 0 0 0 0 0 1 V2000 7.9646 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 5 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 167515 > COC(=O)[CH]1[CH]2C[CH](Br)[CH](Br)C[CH]12 > 71d76243f8a361a1 $$$$ 167516 ROtclserve11150011392D 0 0.00000 0.000001132806 23 25 0 0 0 0 0 0 0 0 1 V2000 4.4207 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -0.7016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8027 -0.1138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.7002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2053 -0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 -0.1138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1117 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 1.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -1.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -1.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -0.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 0.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -0.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -0.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -0.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -1.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167516 > 24321-82-2 > C[C]12CC[CH]3C[CH]1OC(=O)[CH]23 > 12a3f94992410d2e $$$$ 167517 ROtclserve11150011392D 0 0.00000 0.000001132808 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 3 0 0 0 0 11 12 3 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > 167517 > 35234-87-8 > COC(=O)C(C#N)=C(C#N)C(=O)OC > 18fd53586e080810 $$$$ 167518 ROtclserve11150011392D 0 0.00000 0.000001132810 25 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 167518 > 1687-22-5 > OC(=O)C[CH]([CH]1CCC=C1)C(O)=O > cc02d95c8273212e $$$$ 167519 ROtclserve11150011392D 0 0.00000 0.000001132835 39 41 0 0 0 0 0 0 0 0 1 V2000 2.5176 -0.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.6378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 1.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6992 2.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2214 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 3.5188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4671 2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7899 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -4.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -5.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -4.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 -0.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 0.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 1.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 1.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 5.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 4.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 4.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3813 2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0020 3.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3191 1.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1224 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 2 11 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 167519 > 19245-65-9 > CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2C[CH]3CC[CH]2C3 > 910bdb4fa29ed6fc $$$$ 167520 ROtclserve11150011392D 0 0.00000 0.00000123523 999-99-9 26 27 0 0 0 0 0 0 0 0 1 V2000 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167520 > 999-99-9 > OC1CC2CC1C(C2C(O)=O)C(O)=O > 070ec01c32cae1da $$$$ 167521 ROtclserve11150011392D 0 0.00000 0.00000123524 999-99-9 24 26 0 0 0 0 0 0 0 0 1 V2000 5.7442 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -0.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -0.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -0.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -1.5881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 2.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 167521 > 999-99-9 > OC1C2CC3OC(=O)C(C13)C2C(O)=O > 884a370d0d1780d5 $$$$ 167522 ROtclserve11150011392D 0 0.00000 0.000001132848 26 27 0 0 0 0 0 0 0 0 1 V2000 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0647 -1.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 167522 > ON=C1C[CH]2C[CH]1[CH]([CH]2C(O)=O)C(O)=O > e88d93118050afa6 $$$$ 167523 ROtclserve11150011392D 0 0.00000 0.000001132859 34 36 0 0 0 0 0 0 0 0 1 V2000 2.9659 2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.6772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6907 0.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4227 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2547 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 2.7771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9449 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -3.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 3.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 0.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0696 2.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 3.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -3.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -2.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167523 > COC1=CC=C(C=C1)[CH]2[CH]3C[CH](C=C3)[CH]2C(O)=O > 8564ed1fddbf6025 $$$$ 167524 ROtclserve11150011392D 0 0.00000 0.000001132870 38 40 0 0 0 0 0 0 0 0 1 V2000 2.4483 2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.6772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1730 0.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9051 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7370 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 2.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4273 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -3.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 3.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 3.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 2.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 3.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -3.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -2.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 167524 > COC1=CC=C(C=C1)[CH]2[CH]3CC[CH](C3)[CH]2C(C)=O > b60994606e91ff6d $$$$ 167525 ROtclserve11150011392D 0 0.00000 0.00000123528 2752-12-7 34 37 0 0 0 0 0 0 0 0 1 V2000 3.8756 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 -0.6362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -1.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5313 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6397 2.6959 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -0.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -1.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -2.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -2.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 -0.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 -0.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -3.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 -3.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -0.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1501 0.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 2.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 17 18 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 167525 > 2752-12-7 > BrC1=CC=C(C=C1)S(=O)(=O)OCC2C3CC4C(C3)C24 > 3090d21ed50dd366 $$$$ 167526 ROtclserve11150011392D 0 0.00000 0.000001132882 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 167526 > 13041-60-6 > COC(=O)C1=CC2=C(C=CC=C2)C=C1OC > 1ba75380d38eda43 $$$$ 167527 ROtclserve11150011392D 0 0.00000 0.000001132886 30 30 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 167527 > 52298-33-6 > CCOC(=O)[CH](C)OC(=O)C1=CC=CC=C1 > 1ec0bb8bfe017f86 $$$$ 167528 ROtclserve11150011392D 0 0.00000 0.000001132892 31 32 0 0 0 0 0 0 0 0 1 V2000 8.4054 -1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 -0.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4054 0.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 1.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.2155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0388 -0.0935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9054 -0.5935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4916 2.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 0.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -1.0935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0254 -1.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 0.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -0.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -1.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -1.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -1.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 167528 > CC(=O)O[CH]1C[CH]2[CH]([CH]1OC(C)=O)[CH]2C(O)=O > 2b1acbf22e83fe9f $$$$ 167529 ROtclserve11150011392D 0 0.00000 0.000001132893 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 6 18 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 167529 > 20021-58-3 > CC(=O)O[CH]1CCC[CH](OC(C)=O)[CH]1OC(C)=O > 00fffd333dedbb4a $$$$ 167530 ROtclserve11150011392D 0 0.00000 0.000001132907 12 13 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 167530 > 5649-95-6 > C1=CC2C=CC12 > b4315b6b84a85559 $$$$ 167531 ROtclserve11150011392D 0 0.00000 0.000001132908 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -0.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 0.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3987 -1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8987 -2.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8987 -0.6707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1575 0.2953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0235 0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8896 0.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0235 1.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3256 1.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7226 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 0.0882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0889 1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7395 -2.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7087 -2.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4899 -1.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6494 -0.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5605 2.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 0.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 -1.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 0.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 2.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1904 2.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 23 27 2 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 M END > 167531 > OC(=O)[CH]1[CH]2C=C[CH]([CH]1C(O)=O)C(=O)C=C2.C3CC=NN3 > 3082db8ce022148c $$$$ 167532 ROtclserve11150011392D 0 0.00000 0.00000123535 55054-47-2 26 29 0 0 0 0 0 0 0 0 1 V2000 3.1340 -2.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0398 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0398 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 2.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 -1.4162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -1.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -1.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 0.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 -0.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 0.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -1.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 1.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 -0.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 13 15 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 167532 > 55054-47-2 > O=C1CC2C3C=CC(C12)C4C3C(=O)OC4=O > 9d4c21e4d77a3608 $$$$ 167533 ROtclserve11150011392D 0 0.00000 0.000001132909 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 167533 > 1424-37-9 > O[CH]1CC[CH]2CCCC[CH]2C1 > 2daef8c7af9aff0d $$$$ 167534 ROtclserve11150011392D 0 0.00000 0.000001132932 21 22 0 0 0 0 0 0 0 0 1 V2000 4.1232 -1.5525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -2.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.0918 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0314 2.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.5035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2771 0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -1.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -0.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -0.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167534 > NC(=O)[C]1(Cl)C[CH]2C[CH]1C=C2 > f376f2300cbc200a $$$$ 167535 ROtclserve11150011392D 0 0.00000 0.000001132942 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.0453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7156 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5476 0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7247 -0.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4659 -1.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 1.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.4305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -0.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 0.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1389 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 0.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 -1.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -0.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 0.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -0.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -2.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 2.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 3.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 167535 > O[CH]1[CH]2CC[CH](C=C2)[CH]1C=C > b023a4882593de39 $$$$ 167536 ROtclserve11150011392D 0 0.00000 0.000001132949 28 30 0 0 0 0 0 0 0 0 1 V2000 5.8013 -0.1983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8235 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.7677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5693 -0.3322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0693 -1.1983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5624 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 0.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 2.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 1.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 2.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 2.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -1.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -2.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4481 0.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 167536 > 2808-38-0 > C1C[CH]2[CH]3CC[CH](C=C3)[CH]2C=C1 > 733b06f5ae863400 $$$$ 167537 ROtclserve11150011392D 0 0.00000 0.00000123540 999-99-9 24 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4213 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1625 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 0.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -1.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9696 1.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 2.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9774 0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4367 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 167537 > 999-99-9 > CC1(C2C3CC(C=C3)C12)C(O)=O > 8b00b796b222ed3a $$$$ 167538 ROtclserve11150011392D 0 0.00000 0.000001132957 35 38 0 0 0 0 0 0 0 0 1 V2000 3.4389 1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -0.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -1.0494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5592 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 -2.0494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2307 -1.3970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 -0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 0.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 3.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 3.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 -3.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -0.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 -0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 -0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -1.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -0.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -1.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -1.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 3.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 3.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 0.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -3.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -3.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 167538 > O=C1N[CH]2CC[CH](NC(=O)N1C3=CC=CC=C3)C4=C2C4 > bacb932b18003775 $$$$ 167539 ROtclserve11150011392D 0 0.00000 0.000001132965 26 26 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 167539 > 7309-66-2 > COC(=O)N1CC=CCN1C(=O)OC > b8141048c9e65acf $$$$ 167540 ROtclserve11150011392D 0 0.00000 0.000001132974 15 16 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -1.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 1.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 0.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -1.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 167540 > 16422-76-7 > C1C2C=CC1C=C2 > 33c85acdcafec35e $$$$ 167541 ROtclserve11150011392D 0 0.00000 0.000001132975 29 32 0 0 0 0 0 0 0 0 1 V2000 5.1073 -0.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9393 -0.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 0.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1909 0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 1.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -1.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5041 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -0.1430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3661 0.9569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9955 2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 1.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 -0.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5123 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8284 -2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 0.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -1.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -2.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 -0.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 2.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 2.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 2.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 1.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 -1.5385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1112 -1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 -0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 167541 > CN1C(=O)N2[CH]3CC[CH]([CH]4C=C[CH]34)N2C1=O > 3a74bb36564a2f47 $$$$ 167542 ROtclserve11150011392D 0 0.00000 0.00000123545 4683-70-9 32 38 0 0 0 0 0 0 0 0 1 V2000 4.1079 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -0.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4831 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 -0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0136 -0.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 0.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -1.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -0.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 -1.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 1.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 -1.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 -0.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -1.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -0.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6857 0.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6503 0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 2.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 2.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0065 -1.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 3 5 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 167542 > 4683-70-9 > C1C2C3OC3C1C4C2C5C6CC(C7OC67)C45 > 097ef955e1e7087c $$$$ 167543 ROtclserve11150011392D 0 0.00000 0.00000123546 999-99-9 46 50 0 0 0 0 0 0 0 0 1 V2000 2.6947 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -2.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 -0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1149 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 2.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6880 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9468 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 3.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 2.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3963 3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3602 3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -0.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -1.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -1.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -3.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -4.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 -3.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 -1.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -2.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -1.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 0.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3265 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4951 1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9622 -1.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 0.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 2.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 3.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 4.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 3.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 4.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 3.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 167543 > 999-99-9 > COC1(OC)C2C=CC1C3C2C4C3C5C=CC4C5(OC)OC > 44179fd1219ab525 $$$$ 167544 ROtclserve11150011392D 0 0.00000 0.000001132979 20 21 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 167544 > Br[CH]1CN2N(C[CH]1Br)C(=O)NC2=O > 430df95c6ed460e8 $$$$ 167545 ROtclserve11150011392D 0 0.00000 0.000001132985 34 38 0 0 0 0 0 0 0 0 1 V2000 7.1659 2.7418 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 2.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 1.7413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1657 0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 0.2413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7991 -0.6339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8153 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -2.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -2.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -1.6911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0084 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -0.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4336 0.7413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4336 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.2413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 -3.6078 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7418 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 3.6078 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 1.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 0.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 0.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -0.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 -0.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -2.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -1.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -2.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -1.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -0.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 -0.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 0.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 1.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 2 15 1 0 0 0 0 1 2 1 0 0 0 0 2 18 1 0 0 0 0 9 17 1 0 0 0 0 9 16 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 167545 > BrC1(Br)[CH]2C[CH]3[CH](C[CH]12)[CH]4C[CH]5[CH](C[CH]34)C5(Br)Br > ddef4dcc88135bf1 $$$$ 167546 ROtclserve11150011392D 0 0.00000 0.00000123549 999-99-9 29 32 0 0 0 0 0 0 0 0 1 V2000 3.2127 -2.3944 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2939 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 -0.6790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1635 0.2869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 -1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1563 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7938 -2.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5118 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7024 1.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4777 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 -1.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -1.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 0.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 1.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 2.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 2.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 -1.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0766 -1.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6382 -0.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 4 5 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 14 16 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 167546 > 999-99-9 > CN1C(=O)N2C3C=CC(C4C(Br)C(Br)C34)N2C1=O > 0f1c8077107fa5da $$$$ 167547 ROtclserve11150011392D 0 0.00000 0.000001132987 40 44 0 0 0 0 0 0 0 0 1 V2000 7.8284 -2.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 -0.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1909 -0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 -0.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.6400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4955 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 2.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -0.4599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -1.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1073 -0.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7635 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -1.0848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5123 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2194 -0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1853 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4442 -1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7371 -2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7711 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 0.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 2.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 3.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 2.4326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -1.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -2.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -1.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0589 0.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6237 -0.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0430 -1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8975 -3.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3327 -2.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 6 10 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 5 16 1 0 0 0 0 4 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 167547 > O=C1N2[CH]3C=CC=C[CH]([CH]4CC[CH]34)N2C(=O)N1C5=CC=CC=C5 > 16de957c2ebfd4e3 $$$$ 167548 ROtclserve11150011392D 0 0.00000 0.00000123551 999-99-9 46 48 0 0 0 0 0 0 0 0 1 V2000 2.5062 -3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -2.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8671 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2332 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0651 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 2.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 3.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 -3.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 -3.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -3.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 -3.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 -3.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -0.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -0.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -0.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -0.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -1.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -1.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -2.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -2.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 0.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 1.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0805 -2.4018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6212 -0.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 3.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3066 3.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 3.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 3.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 3.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 2.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 1.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 2.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 M END > 167548 > 999-99-9 > CC(C)(C)OC1C2C=CC1C3C2C(C)(C)C3(C)C > cb0ad8e5bf3e9638 $$$$ 167549 ROtclserve11150011392D 0 0.00000 0.00000123552 999-99-9 41 42 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6639 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4319 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1861 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4959 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9227 1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7547 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7271 -1.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2907 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4237 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7045 0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 1.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5039 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5730 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7701 -0.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3029 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3107 1.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 9 10 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 167549 > 999-99-9 > CC1=CC=C(C=C1)S(O)(=O)=O.NCC2CC3CC2C=C3 > 46ee1b6cecf8a9fa $$$$ 167550 ROtclserve11150011392D 0 0.00000 0.000001132999 29 31 0 0 0 0 0 0 0 0 1 V2000 8.3977 2.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3977 0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -2.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -0.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -1.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 -1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 0.2221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5749 -0.7779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9078 -1.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 0.0882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5657 1.1881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1952 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 -1.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -0.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 1.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 3.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 2.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 167550 > N#CC1(C#N)[CH]2C=C[CH]([CH]3C=CC[CH]23)C1(C#N)C#N > d6e5258c7b92c1eb $$$$ 167551 ROtclserve11150011392D 0 0.00000 0.000001133003 29 31 0 0 0 0 0 0 0 0 1 V2000 8.3977 2.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3977 0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -2.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -0.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -1.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 -1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 0.2221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5749 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 0.0882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5657 1.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1952 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -1.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 1.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 3.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 2.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -0.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 -1.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 2 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 167551 > N#CC1(C#N)[CH]2C=C[CH](C3=CCC[CH]23)C1(C#N)C#N > d8b4ec65e2e55799 $$$$ 167552 ROtclserve11150011392D 0 0.00000 0.00000123555 999-99-9 28 29 0 0 0 0 0 0 0 0 1 V2000 3.9875 -2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -2.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -2.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 -1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -1.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 2.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 -1.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -0.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 1.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 0.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.3785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 0.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 167552 > 999-99-9 > CC1C(Br)C(C)C2CCC1C2 > 253cb827ffc25a4c $$$$ 167553 ROtclserve11150011392D 0 0.00000 0.000001133007 26 27 0 0 0 0 0 0 0 0 1 V2000 4.4790 2.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 1.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 0.7876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9568 -1.1609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6980 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -3.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.1609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7247 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.1950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0476 -0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 3.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 -2.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -3.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -2.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 -0.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 0.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 -0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -2.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -2.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 167553 > C[C]12CC[CH](C[CH]1O)[CH]2C(O)=O > b36a96e292e8196a $$$$ 167554 ROtclserve11150011392D 0 0.00000 0.000001133017 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.1152 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -0.9552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6386 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 2.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 3.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 2.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 0.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -1.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -2.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 -1.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5106 -0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7694 0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 1.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 2 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 167554 > O[CH]1C=C(Br)C2CCC1CC2 > 984ffc6669df24ce $$$$ 167555 ROtclserve11150011392D 0 0.00000 0.000001133022 21 22 0 0 0 0 0 0 0 0 1 V2000 3.9732 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.3403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7543 0.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2543 1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.3744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -2.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -2.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 -0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -2.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 167555 > C[C]12CC[CH](C=C1)[CH]2O > 94e920eaf482df9c $$$$ 167556 ROtclserve11150011392D 0 0.00000 0.000001133026 26 27 0 0 0 0 0 0 0 0 1 V2000 4.1730 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.7913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7071 -0.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -2.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -1.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 -1.6025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 -0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 -0.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -1.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -2.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -1.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 1.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167556 > CC12CCC(CC1)[CH](O)C2 > 87501f900305256e $$$$ 167557 ROtclserve11150011392D 0 0.00000 0.000001133030 26 27 0 0 0 0 0 0 0 0 1 V2000 2.9511 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.1946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2972 0.6132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5606 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -0.3527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7796 -1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8703 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -0.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 2.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 1.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -1.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -1.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -1.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 -2.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -2.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 -1.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 -1.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4616 -1.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 -0.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3412 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167557 > C[C]12CC[CH](O)[CH](CC1)C2 > e9989e9bfe0485d7 $$$$ 167558 ROtclserve11150011392D 0 0.00000 0.000001133036 22 23 0 0 0 0 0 0 0 0 1 V2000 4.9273 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.7913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7071 -0.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0288 2.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 -0.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -2.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -1.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -2.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -1.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0113 -1.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 167558 > CC12C[CH](O)C(C=C1)C=C2 > a35f17a254aa420b $$$$ 167559 ROtclserve11150011392D 0 0.00000 0.000001133038 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7543 1.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 0.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 -1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 1.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 0.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -3.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -2.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -0.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -1.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 -0.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -2.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.5788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -3.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167559 > CC12CCC(CC1)[CH]2CO > e3f7d5a3a4716aec $$$$ 167560 ROtclserve11150011392D 0 0.00000 0.000001133041 25 26 0 0 0 0 0 0 0 0 1 V2000 3.7543 1.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 1.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 0.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 -1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.5788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -3.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -3.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -2.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -0.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -1.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 -0.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -2.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 167560 > CC12CCC(CC1)[CH]2C(O)=O > ed663e430a00eec9 $$$$ 167561 ROtclserve11150011392D 0 0.00000 0.000001133048 36 38 0 0 0 0 0 0 0 0 1 V2000 4.2190 -3.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -2.6393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 -0.6908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 0.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -1.6734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5686 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -3.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 -3.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 -4.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 -3.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 -0.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -3.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -2.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -3.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -1.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 -2.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 -3.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 3.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 167561 > C[C]12CC[CH](C=C1)[CH]2OC(=O)C3=C(C=CC=C3)C(O)=O > 6199cd84e965b3e2 $$$$ 167562 ROtclserve11150011392D 0 0.00000 0.000001133060 29 30 0 0 0 0 0 0 0 0 1 V2000 4.6980 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -1.1609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4790 0.7876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9790 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 2.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 3.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 1.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7247 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.1609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9659 -3.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 -2.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 3.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 3.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 3.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 0.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 -0.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -2.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -3.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -1.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 -0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -2.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -2.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 167562 > COC(=O)[CH]1[CH]2CC[C]1(C)[CH](O)C2 > 4b741f0b4dc93efc $$$$ 167563 ROtclserve11150011392D 0 0.00000 0.00000123566 999-99-9 37 40 0 0 0 0 0 0 0 0 2 V2000 5.5743 0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5962 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7872 0.0000 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 -0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9781 0.5878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2872 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2872 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7525 2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 2.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 2.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 -2.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 -2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -2.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 7 8 2 0 0 0 0 11 13 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M CHG 8 1 -1 2 1 5 1 6 1 7 1 10 -1 12 -1 14 -1 M END > 167563 > 999-99-9 > [O-][N+]1=C2CCCCC2=[N+]([O-])[Pd]13[N+](=C4CCCCC4=[N+]3[O-])[O-] > 25e7db7101d379ce $$$$ 167564 ROtclserve11150011392D 0 0.00000 0.000001133070 29 31 0 0 0 0 0 0 0 0 1 V2000 3.5827 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9336 1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3825 0.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 0.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 1.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -1.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 0.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9336 -1.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3825 -0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 167564 > C(C1=CC=CN1)C2=CC3=CC=CC=C3C=C2 > d24723c075731cfc $$$$ 167565 ROtclserve11150011392D 0 0.00000 0.000001133084 52 54 0 0 0 0 0 0 0 0 1 V2000 11.5368 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -1.3069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5254 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4692 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4692 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5254 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8530 1.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0701 2.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2206 2.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4578 2.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0673 1.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5182 1.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0049 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0049 -1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5182 -1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 167565 > CCOC(CN=CC1=CC2=C(C=C1)N(CC)C3=C(S2)C=CC=C3)OCC > 7eb76818701fc470 $$$$ 167566 ROtclserve11150011392D 0 0.00000 0.000001133090 34 36 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 167566 > COC(=O)C1=C(C=C2OCOC2=C1)N=CC3=C(Cl)C=CC=C3 > 98e8a82a997ddd7b $$$$ 167567 ROtclserve11150011392D 0 0.00000 0.000001133096 34 35 0 0 0 0 0 0 0 0 2 V2000 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 167567 > 72367-10-3 > COC(=O)C1=C(NC(=O)C2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1 > 4d9373086303a6f0 $$$$ 167568 ROtclserve11150011392D 0 0.00000 0.000001133103 29 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 167568 > CC1=C(C=CC=C1)N=CC2=C(O)C=CC(=C2)Cl > 5c7c9b9e3b82cd59 $$$$ 167569 ROtclserve11150011392D 0 0.00000 0.000001133106 38 41 0 0 0 0 0 0 0 0 2 V2000 6.5007 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -2.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.5654 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7680 3.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 2.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -2.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -4.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -3.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 -2.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 -1.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 -1.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 3.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 4.7547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 3.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 2.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -2.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -4.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -4.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 9 14 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M CHG 1 9 1 M END > 167569 > 90929-70-7 > COC1=CC2=CC=C3C=[N+]4C=CC=CC4=CC3=C2C=C1OC > 448096b4ccdbe565 $$$$ 167570 ROtclserve11150011392D 0 0.00000 0.000001133108 31 34 0 0 0 0 0 0 0 0 1 V2000 2.0000 -3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -2.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 -2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 2.7710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -0.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 -2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 -3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -3.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -3.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -3.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 -0.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 1.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 1.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 -0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -2.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 -3.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -3.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167570 > 39112-64-6 > COC1=C2NC3=CC4=CC=NC=C4C=C3C2=CC=C1 > ae18022825a8dee9 $$$$ 167571 ROtclserve11150011392D 0 0.00000 0.000001133109 27 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.4623 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -0.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 -0.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 1.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 1.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -3.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 167571 > 39112-63-5 > FC1=C2NC3=CC4=C(C=NC=C4)C=C3C2=CC=C1 > 73bd5aa24e229c9e $$$$ 167572 ROtclserve11150011392D 0 0.00000 0.000001133110 30 33 0 0 0 0 0 0 0 0 1 V2000 5.1686 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 3.0421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -3.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -4.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 -3.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 1.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 4.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 1.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -3.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 167572 > 39112-62-4 > CC1=CC2=C(NC3=CC4=C(C=NC=C4)C=C23)C=C1 > 771d3bc795a02315 $$$$ 167574 ROtclserve11150011392D 0 0.00000 0.000001133111 84 84 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 16 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 M END > 167574 > OCCN(CCO)CN(CO)C1=NC(=NC(=N1)N(CO)CN(CCO)CCO)N(CO)CN(CCO)CCO > 43dc42932e94c322 $$$$ 167575 ROtclserve11150011392D 0 0.00000 0.000001133115 92 96 0 0 0 0 0 0 0 0 1 V2000 11.7213 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 -0.1337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7213 -1.1337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8552 -1.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9892 -1.1337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0792 -1.6405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0869 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0712 -2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1357 -3.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -2.6894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2045 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 -1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -3.1860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -3.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -1.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8713 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -3.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8552 0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6675 -1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2511 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6675 0.1710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9566 1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9781 1.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5350 3.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5565 3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 2.4845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2673 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8886 4.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9137 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8922 1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3103 1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3413 0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 1.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1013 0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7869 -1.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3207 -1.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5261 -0.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7069 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -0.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -0.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 -3.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 -3.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -2.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 -1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5928 -1.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5606 -0.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 -0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -3.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -1.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -1.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0893 -3.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -2.5597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9756 -3.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7771 0.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3786 -0.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2538 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4567 0.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4164 -2.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2049 -1.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7120 -1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7120 -0.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2800 0.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3707 0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1707 1.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6628 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1417 3.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4071 4.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9705 2.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8317 2.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8532 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3501 4.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4746 4.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4272 3.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3873 1.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1449 1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0200 1.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4988 2.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7643 2.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7718 2.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8962 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8488 1.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 14 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 8 24 2 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 30 31 1 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 31 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 15 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 M END > 167575 > CC[CH](C=C[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)NC5=CC=CC=C5)C(C)C > 8696da198efa95ea $$$$ 167576 ROtclserve11150011392D 0 0.00000 0.000001133123 21 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5242 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 -2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 -1.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 5 8 1 0 0 0 0 2 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 1 14 1 0 0 0 0 8 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > 167576 > 55977-10-1 > CC1=C(Br)C(=O)OC2=C1C=CC(=C2)O > dc2738f40129158f $$$$ 167577 ROtclserve11150011392D 0 0.00000 0.000001133124 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 2.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167577 > 15901-08-3 > NC[P](O)(=O)C1=CC=CC=C1 > 5f2a74131fe8158a $$$$ 167578 ROtclserve11150011392D 0 0.00000 0.000001133149 33 34 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 4.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167578 > O[P](=O)(CNC(=O)C1=CC=CC=C1)C2=CC=CC=C2 > 24cd7d6ac20cf833 $$$$ 167579 ROtclserve11150011392D 0 0.00000 0.000001133163 37 38 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 3.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 167579 > NC[CH](CC1=CC=CC=C1)[P](O)(=O)C2=CC=CC=C2 > cec8aeb11f8fe338 $$$$ 167580 ROtclserve11150011392D 0 0.00000 0.000001133185 45 46 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 2.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 22 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 167580 > CCOC(=O)C(=CC1=CC=CC=C1)[P](=O)(OCC)C2=CC=CC=C2 > f3b97192e52ec478 $$$$ 167581 ROtclserve11150011392D 0 0.00000 0.000001133210 37 38 0 0 0 0 0 0 0 0 1 V2000 2.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 19 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 167581 > CCO[P](=O)(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C#N > 56a445204fa4daa8 $$$$ 167582 ROtclserve11150011392D 0 0.00000 0.000001133224 45 46 0 0 0 0 0 0 0 0 1 V2000 4.5000 1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 22 1 0 0 0 0 1 19 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 167582 > 21100-61-8 > CCOP(=O)(OCC)C(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2 > 1e644b0c10473a1f $$$$ 167583 ROtclserve11150011392D 0 0.00000 0.000001133240 48 50 0 0 0 0 0 0 0 0 1 V2000 4.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 -1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 -2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 25 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 167583 > CCO[P](=O)(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3 > 5ca04e867b928055 $$$$ 167584 ROtclserve11150011392D 0 0.00000 0.000001133265 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 167584 > 15916-57-1 > NCC[P](O)(=O)C1=CC=CC=C1 > 2a23f6cc9f474d13 $$$$ 167585 ROtclserve11150011392D 0 0.00000 0.000001133290 62 65 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.7286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 0.2912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4845 3.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6243 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6358 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 1.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4729 4.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3331 4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -4.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -4.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -2.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -4.7979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.6293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -1.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4254 -1.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -1.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 0.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 -0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4055 3.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0150 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8546 1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2451 1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2969 2.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 2.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2541 4.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8636 4.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6493 4.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8664 5.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0169 5.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 -0.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 -0.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 -0.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -5.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -4.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -2.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 5 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 3 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 167585 > 66421-87-2 > CCOCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1 > 54c514f14b631668 $$$$ 167586 ROtclserve11150011392D 0 0.00000 0.000001133302 41 40 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > 167586 > 79553-86-9 > CCCCCC(OCC)(OCC)OCC > 6fc7e014314146d4 $$$$ 167587 ROtclserve11150011392D 0 0.00000 0.000001133305 24 23 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 167587 > 29214-62-8 > CCOC(=O)C=C(C)OC(C)=O > b6e36e8698c7fa8b $$$$ 167588 ROtclserve11150011392D 0 0.00000 0.000001133310 23 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 167588 > 85168-86-1 > CCOCC(OC)OC > c30088f0f60f18d4 $$$$ 167589 ROtclserve11150011392D 0 0.00000 0.00000123591 999-99-9 17 15 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 167589 > 999-99-9 > CO.CC(=O)CO > d4a8020b54f09d85 $$$$ 167590 ROtclserve11150011392D 0 0.00000 0.000001133337 29 28 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 167590 > 29149-74-4 > CCOC(=O)[CH](CC=CC)C(C)=O > 17b9f4ebae0a0f46 $$$$ 167591 ROtclserve11150011392D 0 0.00000 0.000001133356 22 21 0 0 0 0 0 0 0 0 1 V2000 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 167591 > 3128-07-2 > CC(=O)CCCCC(O)=O > e434d599c563ca99 $$$$ 167592 ROtclserve11150011392D 0 0.00000 0.00000123594 58856-18-1 25 25 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4321 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 6.6231 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2411 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2411 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9321 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7935 -0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7935 0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M CHG 4 1 1 3 -1 4 -1 5 2 M RAD 1 5 2 M END > 167592 > 58856-18-1 > [O-][N+]([O-])=O.C1CN[Cu++]2(N1)NCCN2 > 6c050efed85288ee $$$$ 167593 ROtclserve11150011392D 0 0.00000 0.000001133381 36 36 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 167593 > 38842-05-6 > CCC1=CC(=C(CC)C(=C1)CC)CC > 0963d16d3ee7aa8d $$$$ 167594 ROtclserve11150011392D 0 0.00000 0.000001133406 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > 167594 > 42775-77-9 > CCCC1=CC2=C(CCCC2)C=C1 > ab50033352974597 $$$$ 167595 ROtclserve11150011392D 0 0.00000 0.000001133423 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 167595 > 4393-06-0 > O[CH](C=C)C1=CC=CC=C1 > 57db07a675c0d9d2 $$$$ 167596 ROtclserve11150011392D 0 0.00000 0.000001133432 23 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167596 > 17655-74-2 > CCOC=CC1=CC=CC=C1 > 2429db0f4c47a605 $$$$ 167597 ROtclserve11150011392D 0 0.00000 0.000001133437 25 26 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > 167597 > 56966-69-9 > [O-][N+](=O)C1=CC(=C(OC2=CC=CC=C2)C=C1)Cl > a80e5c09fb282d78 $$$$ 167598 ROtclserve11150011392D 0 0.00000 0.000001133440 21 21 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M CHG 2 5 1 7 -1 M END > 167598 > 18102-29-9 > COC1=C(C=CC=C1C)[N+]([O-])=O > 55f4fbd562da8c0c $$$$ 167599 ROtclserve11150011392D 0 0.00000 0.000001133443 15 15 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 11 1 0 0 0 0 4 10 1 0 0 0 0 7 9 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > 167599 > O[S](=O)C1=C(Br)C=CC(=C1)Br > cdbda0363e0318b8 $$$$ 167600 ROtclserve11150011392D 0 0.00000 0.000001133448 33 34 0 0 0 0 0 0 0 0 2 V2000 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 2 0 0 0 0 1 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M CHG 2 2 1 20 -1 M END > 167600 > [O-][N+](=O)C(CC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2 > 8f279aa57ba9a4d0 $$$$ 167601 ROtclserve11150011392D 0 0.00000 0.000001133455 18 18 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167601 > OS(=O)(=O)C1=C(C=C(Br)C=C1Br)[N+]([O-])=O > cec6acc075522bc5 $$$$ 167602 ROtclserve11150011392D 0 0.00000 0.000001133458 30 30 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5560 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M CHG 6 1 -1 2 1 8 1 11 -1 17 1 19 -1 M END > 167602 > CCC1=C(C(=C(C)C(=C1C)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > 644a02679ed62ee9 $$$$ 167603 ROtclserve11150011392D 0 0.00000 0.000001133463 20 20 0 0 0 0 0 0 0 0 2 V2000 5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 M CHG 4 4 1 9 -1 13 1 15 -1 M END > 167603 > OS(=O)(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O > fbc8a6ccce5f7810 $$$$ 167604 ROtclserve11150011392D 0 0.00000 0.000001133467 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 167604 > 53546-78-4 > CC1=CC(=C(C)C(=C1)C)OCC=C > 652fadca2e61ead8 $$$$ 167605 ROtclserve11150011392D 0 0.00000 0.000001133491 25 25 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M CHG 4 1 -1 2 1 9 1 12 -1 M END > 167605 > CC1=C(C(=C(I)C(=C1C)[N+]([O-])=O)C)[N+]([O-])=O > a3530799055e5ea0 $$$$ 167606 ROtclserve11150011392D 0 0.00000 0.000001133494 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 167606 > 20883-32-3 > CC1=CC(=C([Hg]Cl)C(=C1)C)C > a9ac947973f72420 $$$$ 167607 ROtclserve11150011392D 0 0.00000 0.000001133495 41 41 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > 167607 > 2302-89-8 > CC1=C(C=CC(C)=NNC(N)=O)C(C)(C)CCC1 > 0685613774337ba8 $$$$ 167608 ROtclserve11150011392D 0 0.00000 0.000001133498 42 42 0 0 0 0 0 0 0 0 1 V2000 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 167608 > CC(C)CCC[CH](C)C(=O)C1=C(O)C=CC(=C1)C > 71b6896f75bb9354 $$$$ 167609 ROtclserve11150011392D 0 0.00000 0.000001133507 29 29 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 167609 > COC1=C(CC=C)C(=CC=C1C)C > 8e583fcd7149bc43 $$$$ 167610 ROtclserve11150011392D 0 0.00000 0.000001133523 21 22 0 0 0 0 0 0 0 0 1 V2000 5.8660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 -0.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 -1.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 -0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 -1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167610 > 33993-24-7 > O=C(OC(=O)C1CC1)C2CC2 > d8bef3e2c66cb8ae $$$$ 167611 ROtclserve11150011392D 0 0.00000 0.000001133535 49 49 0 0 0 0 0 0 0 0 1 V2000 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > 167611 > CC(C)CCC[CH](C)C[CH]1C[CH](C)CC[CH]1O > 7b9bf9192845c630 $$$$ 167612 ROtclserve11150011392D 0 0.00000 0.000001133545 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3957 -1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 -0.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4005 0.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -1.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 -1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -1.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 167612 > CC1=CC(=C2C=CC(C)(C)OC2=C1C)C > 621acb2700e0d9e2 $$$$ 167678 ROtclserve11150011392D 0 0.00000 0.000001133546 44 46 0 0 0 0 0 0 0 0 2 V2000 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 3 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 167678 > 58200-05-8 > [O-][N+](=O)C1=CC(=CC(=C1)NC(=O)OC2=CC=CC=C2)NC(=O)OC3=CC=CC=C3 > 575f2ef48d6eac7d $$$$ 167679 ROtclserve11150011392D 0 0.00000 0.000001133551 33 32 0 0 0 0 0 0 0 0 1 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 167679 > CC#CC(=O)SCCNC(=O)CCNC(C)=O > 82c286d14d15133d $$$$ 167680 ROtclserve11150011392D 0 0.00000 0.000001133565 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -0.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -0.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -2.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -0.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 167680 > CC1(C)CC2=C(OC(N)=O)C=CC=C2O1 > e710b18c85db33e0 $$$$ 167681 ROtclserve11150011392D 0 0.00000 0.000001133566 53 56 0 0 0 0 0 0 0 0 1 V2000 11.2788 1.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 0.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2433 2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0523 2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9659 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0704 1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2614 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 -1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.0360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6769 2.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9875 3.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4675 2.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6368 0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3262 0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -0.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -1.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -1.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 -1.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -3.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 6 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 19 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 167681 > 26733-70-0 > FC1=CC=C(C=C1)C(=O)CCCN2CCC3(CC2)OC(=O)N(C3=O)C4=CC=CC=C4 > 28304023e7d5079e $$$$ 167682 ROtclserve11150011392D 0 0.00000 0.000001133576 57 60 0 0 0 0 0 0 0 0 1 V2000 8.7788 -1.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -0.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8479 -1.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8006 1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6554 0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 1.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4834 -1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3494 -1.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2123 -0.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0544 2.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5537 3.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 4.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 2.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -3.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -4.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -3.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 18 27 1 0 0 0 0 14 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 15 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 167682 > COC1=C(C=CC=C1)C=CC(=O)N2CCC3(CC2)N(CN(C)C3=O)C4=CC=CC=C4 > ee1bb1295b6fb094 $$$$ 167683 ROtclserve11150011392D 0 0.00000 0.000001133584 53 56 0 0 0 0 0 0 0 0 1 V2000 8.7788 -1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 1.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -0.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8479 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8006 2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6554 0.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4834 -1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3494 -1.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2123 -0.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0544 2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5537 4.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 4.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 3.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 1.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 14 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 15 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 167683 > CN1CN(C2=CC=CC=C2)C3(CCN(CC3)C(=O)C=CC4=CC=C(F)C=C4)C1=O > cbacbc483ad36d17 $$$$ 167684 ROtclserve11150011392D 0 0.00000 0.000001133589 58 60 0 0 0 0 0 0 0 0 1 V2000 10.2788 -1.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -0.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 -1.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2788 1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9479 2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6389 3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6607 3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9916 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3006 1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1554 0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6677 1.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9834 -1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8494 -1.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7123 -0.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5544 2.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0537 3.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4691 4.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 2.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8858 1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -2.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -3.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -2.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -1.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -2.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 14 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 167684 > CN1CN(C2=CC=CC=C2)C3(CCN(CCCCCCCF)CC3)C1=O > af53c80ed43797a7 $$$$ 167685 ROtclserve11150011392D 0 0.00000 0.000001133593 56 58 0 0 0 0 0 0 0 0 1 V2000 10.7788 -2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0878 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0878 0.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0388 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0388 -1.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8479 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7788 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4479 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1389 2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4916 2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8006 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6554 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4834 -2.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3494 -1.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2123 -1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0544 1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5537 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3858 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -3.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -3.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -1.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -2.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 -2.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -2.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4174 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1077 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5826 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8923 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 14 24 3 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 167685 > CN1CN(C2=CC=CC=C2)C3(CCN(CCCCCCC#N)CC3)C1=O > 01dc86782641f65b $$$$ 167686 ROtclserve11150011392D 0 0.00000 0.000001133595 56 59 0 0 0 0 0 0 0 0 1 V2000 8.9961 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.4378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0000 0.4340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5033 1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0067 2.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3962 -1.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5033 1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4966 -0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4966 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9933 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4900 -2.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4900 -2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9933 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5033 1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0066 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 -1.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6071 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 0.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -1.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7392 1.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 1.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1954 1.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8087 0.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6133 -1.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7979 -2.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1779 -2.7017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3733 -1.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5424 1.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4709 2.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 167686 > COC(=O)[CH](C1=CC=CC=C1)[C]2(O)CCN(CC2)C[CH]3COC4=C(O3)C=CC=C4 > fe417b9901d2f81b $$$$ 167687 ROtclserve11150011392D 0 0.00000 0.000001133607 56 60 0 0 0 0 0 0 0 0 1 V2000 10.0406 -2.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -0.0891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3007 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3007 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1097 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0406 0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7098 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 2.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4226 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9173 -0.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4296 0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7453 -2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6113 -2.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4742 -1.4843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3162 1.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 3.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 3.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 2.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6476 0.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -1.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -1.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 0.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 0.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 16 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 167687 > CN1CN(C2=CC=CC=C2)C3(CCN(CCC4=CC5=CC=CC=C5O4)CC3)C1=O > 1697e5944f87c0f2 $$$$ 167688 ROtclserve11150011392D 0 0.00000 0.000001133622 55 59 0 0 0 0 0 0 0 0 1 V2000 8.7087 -1.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 0.9484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 -0.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 -0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7087 1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 3.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 0.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -0.7267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3351 -1.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5854 0.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 1.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2794 -1.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 -0.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9843 2.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 4.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 4.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 3.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 1.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 -0.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 -0.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -0.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 18 14 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 23 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 15 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 167688 > CN1CN(C2=CC=CC=C2)C3(CCN(CC3)C[CH]4CC5=CC(=CC=C5O4)F)C1=O > 6e1d6211fae6f67b $$$$ 167689 ROtclserve11150011392D 0 0.00000 0.000001133642 53 57 0 0 0 0 0 0 0 0 1 V2000 8.7087 -1.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 0.9484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 -0.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 -0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7087 1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 3.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 0.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 -0.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5854 0.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 1.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2794 -1.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 -0.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9843 2.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 4.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 4.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 3.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 1.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 -0.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 -0.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 23 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 16 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 167689 > CN1CN(C2=CC=CC=C2)C3(CCN(CC3)CC4=NC5=CC=C(Cl)C=C5N4)C1=O > bc991d2dbee62ca9 $$$$ 167690 ROtclserve11150011392D 0 0.00000 0.000001133653 59 63 0 0 0 0 0 0 0 0 1 V2000 8.7087 -1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 -0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 1.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 0.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7087 2.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 3.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 4.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 3.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 0.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -0.2267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9413 -0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5854 1.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0977 1.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 -0.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2794 -0.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9843 3.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 4.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 4.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 3.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 2.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 1.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.8514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 -0.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 -0.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -0.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 0.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 1.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 1.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 18 14 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 18 26 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 15 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 167690 > COC1=CC=C2O[CH](CN3CCC4(CC3)N(CN(C)C4=O)C5=CC=CC=C5)CC2=C1 > cee2459a63e9c977 $$$$ 167691 ROtclserve11150011392D 0 0.00000 0.000001133671 63 67 0 0 0 0 0 0 0 0 1 V2000 8.8341 -1.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 0.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8167 -0.7571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6257 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9212 0.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7986 -2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 3.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5469 2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -0.0760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.9421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0137 -0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -3.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7107 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2230 1.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2613 -1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1273 -1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9901 -0.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5378 0.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9860 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3046 0.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 2.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 3.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 4.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 1.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 0.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -4.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -2.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -1.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 22 18 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 22 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 19 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 167691 > CN(C)C(=O)N1CN(C2=CC=CC=C2)C3(CCN(CC3)C[CH]4COC5=C(O4)C=CC=C5)C1=O > 836625a908fc7937 $$$$ 167692 ROtclserve11150011392D 0 0.00000 0.000001133681 55 57 0 0 0 0 0 0 0 0 1 V2000 9.7788 -2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 0.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 -1.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8479 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7788 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4479 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1389 2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4916 2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1301 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6554 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1677 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4834 -2.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3494 -1.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2123 -1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0544 1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5537 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -3.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -3.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -2.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -2.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 14 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 167692 > CN1CN(C2=CC=CC=C2)C3(CCN(CCCCCCCl)CC3)C1=O > 12e14a4ded6201c4 $$$$ 167693 ROtclserve11150011392D 0 0.00000 0.000001133687 50 52 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 0.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 0.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7181 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 167693 > COC(=O)[CH](C1=CC=CC=C1)C2(O)CCN(CC2)CC3=CC=CC=C3 > 505f09dc27c73dee $$$$ 167694 ROtclserve11150011392D 0 0.00000 0.000001133703 59 63 0 0 0 0 0 0 0 0 1 V2000 8.8341 -1.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 0.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 3.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5469 2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -0.0760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.9421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0137 -0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -3.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -1.8461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5726 -1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7107 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2230 1.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5387 -1.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4047 -1.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2676 -0.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 2.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 3.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 4.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 1.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 0.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -4.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 -2.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 18 14 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 15 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 167694 > C[CH]1OC2=C(O[CH]1CN3CCC4(CC3)N(CN(C)C4=O)C5=CC=CC=C5)C=CC=C2 > e122af2ceed5dd0e $$$$ 167695 ROtclserve11150011392D 0 0.00000 0.000001133721 62 67 0 0 0 0 0 0 0 0 2 V2000 9.0817 -0.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3907 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8029 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3907 1.6984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3418 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3418 0.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0817 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7508 3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4418 4.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4637 4.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 3.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1035 2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 0.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 0.8894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3029 0.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3029 0.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -1.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -2.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -2.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -1.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -0.8845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -4.0515 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2390 -4.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -4.5515 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6463 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3029 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3029 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9584 1.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4707 1.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8433 0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3573 3.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 4.8044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2721 5.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1881 3.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6887 2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 1.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 1.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 -0.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 -0.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 -0.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -1.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -2.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -2.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 1.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 2.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 2.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 1.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 1.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 18 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 15 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > 167695 > [O-][N+](=O)C1=CC=C2N(C(=NC2=C1)CN3CCC4(CC3)N(CNC4=O)C5=CC=CC=C5)C6=CC=CC=C6 > d07c3100f974e094 $$$$ 167696 ROtclserve11150011392D 0 0.00000 0.000001133728 49 53 0 0 0 0 0 0 0 0 1 V2000 8.5406 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8497 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8497 -0.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8007 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8007 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6097 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5406 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9226 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9008 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2098 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4173 -0.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9296 0.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -2.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1113 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9742 -1.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6470 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 3.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 1.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 14 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 15 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 167696 > CN1CN(C2=CC=CC=C2)C3(CCN(CC3)C4=NC5=CC=CC=C5S4)C1=O > 25646e3d520a5e62 $$$$ 167697 ROtclserve11150011392D 0 0.00000 0.000001133731 49 52 0 0 0 0 0 0 0 0 1 V2000 7.2788 1.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.6006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2989 2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8867 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2989 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 1.1884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 -0.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -1.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 -1.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2190 2.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7313 2.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8359 2.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 3.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3475 1.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3475 2.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8359 0.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 5 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 6 11 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 167697 > O=C1CC2(CCN(CC2)CC3=CC=CC=C3)C(=O)N1N4CCCC4 > 3974f735ccfd4196 $$$$ 167698 ROtclserve11150011392D 0 0.00000 0.000001133754 61 65 0 0 0 0 0 0 0 0 1 V2000 9.3427 -1.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 1.3814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 0.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3427 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0119 3.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7028 4.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 0.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5640 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -1.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0752 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5640 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2194 1.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7317 1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0474 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9134 -0.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7762 -0.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6183 2.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1177 4.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 4.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 3.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 2.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 0.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 -0.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1466 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1716 1.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 0.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -1.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -0.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -1.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 20 14 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 20 28 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 17 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 167698 > CN1CN(C2=CC=CC=C2)C3(CCN(CCC[CH]4CC5=CC=CC=C5O4)CC3)C1=O > cf3774d066e8a89a $$$$ 167699 ROtclserve11150011392D 0 0.00000 0.000001133761 44 44 0 0 0 0 0 0 0 0 1 V2000 2.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 3 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 3 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 167699 > CC[CH](C)[C](O)(C#CC)C(=O)OC1CCN(C)CC1 > e5ec5b5e5c710c67 $$$$ 167700 ROtclserve11150011392D 0 0.00000 0.000001133777 22 22 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > 167700 > CN1CCC=C(CO)C1 > 486d5d5fd227785c $$$$ 167701 ROtclserve11150011392D 0 0.00000 0.000001133793 48 50 0 0 0 0 0 0 0 0 1 V2000 6.2057 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 -0.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0248 -0.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 0.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3261 0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3664 -1.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 -2.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1356 -1.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -1.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 -1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -1.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 167701 > CCN(CC1=CC=NC=C1)C(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3 > 49f5216306d44154 $$$$ 167702 ROtclserve11150011392D 0 0.00000 0.000001133797 57 60 0 0 0 0 0 0 0 0 1 V2000 11.2788 1.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 0.6006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2989 2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8867 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2989 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 1.1884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 -0.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6314 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0508 -1.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8400 -1.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2190 2.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7313 2.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8359 2.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 3.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3475 1.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3475 2.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8359 0.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -0.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -0.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -1.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 0.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 0.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -1.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -3.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 1.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 1.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 1.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 5 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 18 29 1 0 0 0 0 6 11 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 167702 > FC1=CC=C(C=C1)C(=O)CCCN2CCC3(CC2)CC(=O)N(N4CCCC4)C3=O > 73481aa2ba3d1905 $$$$ 167703 ROtclserve11150011392D 0 0.00000 0.000001133803 40 43 0 0 0 0 0 0 0 0 1 V2000 5.3801 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -0.4568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0872 -1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 -1.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 1.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 3.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 3.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9122 3.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9122 2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 -1.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 -2.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 -4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -3.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 1.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 0.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -0.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 4.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 2.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 4.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 3.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 2.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 1.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -0.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -2.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -3.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -2.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 -4.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -4.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -3.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 -2.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 167703 > O=C1C2CCN(CC2)[CH]1COC3=C4C=CC=CC4=CC=C3 > e49a736ab1b4133b $$$$ 167704 ROtclserve11150011392D 0 0.00000 0.000001133819 29 31 0 0 0 0 0 0 0 0 1 V2000 6.8597 -2.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 -0.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 0.4450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 2.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4301 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4301 0.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -1.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -2.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -1.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 167704 > 5667-03-8 > O=C1NC2=C(SC(=C1)C3=CC=CC=C3)C=CC=C2 > 4e26c3966041bb6c $$$$ 167705 ROtclserve11150011392D 0 0.00000 0.000001133822 29 31 0 0 0 0 0 0 0 0 1 V2000 8.7224 -1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 -1.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 0.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8490 -2.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3294 -1.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 -1.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 1.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 0.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -1.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 0.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 1.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 -0.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 167705 > COC1=CC2=C(NC3=C2CNCC3)C=C1 > 5f3288f7e4e7ffd6 $$$$ 167706 ROtclserve11150011392D 0 0.00000 0.000001133828 36 38 0 0 0 0 0 0 0 0 1 V2000 7.2788 -2.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 0.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -0.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -1.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 0.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 17 19 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 167706 > 28936-94-9 > O=C1NC(=O)C2(CCN(CC2)CC3=CC=CC=C3)N1 > 16bfaf1ce29fedc7 $$$$ 167707 ROtclserve11150011392D 0 0.00000 0.000001133845 63 67 0 0 0 0 0 0 0 0 1 V2000 5.5000 -0.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 2.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 3.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 3.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 3.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0238 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3109 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6418 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -2.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 -1.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -3.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -4.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -3.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 2.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 1.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 0.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 0.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 -0.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 -0.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0236 -0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6159 -0.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8584 0.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6926 1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1676 2.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4095 2.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 1 7 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 6 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 167707 > C1CCC(CC1)N2N=NN=C2C3(CCN(CC3)CC4=CC=CC=C4)NC5=CC=CC=C5 > 12ca30055377475c $$$$ 167708 ROtclserve11150011392D 0 0.00000 0.000001133846 63 67 0 0 0 0 0 0 0 0 1 V2000 6.0000 2.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 2.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3364 3.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2024 3.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5933 3.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0238 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0019 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3109 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6418 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 2.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -2.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 -1.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -3.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -4.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -3.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -1.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 1.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 0.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 0.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 -0.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2560 -0.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 -0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6159 -0.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8584 0.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6926 1.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1676 2.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4095 2.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 3.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 3.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 5 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 167708 > FC1=CC=C(NC2(CCN(CC2)CC3=CC=CC=C3)C4=NN=NN4C5CCCCC5)C=C1 > 38a96cb91e0ddfcc $$$$ 167709 ROtclserve11150011392D 0 0.00000 0.000001133847 50 53 0 0 0 0 0 0 0 0 1 V2000 6.0000 1.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 1.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3364 2.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2024 2.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5933 2.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0238 -1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0019 -0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3109 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6418 0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 2.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 2.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 0.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -0.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -1.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -1.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -1.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -1.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -0.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 0.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 0.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 -0.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 -0.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 -1.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2560 -1.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 -1.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6159 -1.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8584 -0.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6926 0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1676 1.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4095 1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 167709 > FC1=CC=C(NC2(CCNCC2)C3=NN=NN3C4CCCCC4)C=C1 > bb5dc7920fb19f33 $$$$ 167710 ROtclserve11150011392D 0 0.00000 0.000001133848 50 53 0 0 0 0 0 0 0 0 1 V2000 5.5878 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5952 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 1.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -1.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -1.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -2.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -3.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -4.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -4.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 -4.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 -3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 -3.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 -2.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4518 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 -1.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 2.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 4.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 1.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 1.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 167710 > O=C1N=C(NC2CCCCC2)C3(CCNCC3)N1C4=CC=CC=C4 > e699070238e140f4 $$$$ 167711 ROtclserve11150011392D 0 0.00000 0.000001133852 52 55 0 0 0 0 0 0 0 0 1 V2000 9.8176 -2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 0.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -1.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8176 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4867 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1777 2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1996 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8395 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -3.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.4551 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6943 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2066 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5793 -1.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0932 1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5926 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0080 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4246 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -3.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -3.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 167711 > 1053-15-2 > O=C(CCCN1CCC2(CC1)N(CNC2=O)C3=CC=CC=C3)C4=CC=CS4 > 42c200d0dddfa273 $$$$ 167712 ROtclserve11150011392D 0 0.00000 0.000001133864 23 24 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 3 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 167712 > N#CC(=CC1=C2C=CC=CC2=NC=C1)C#N > 712cea98da0edb07 $$$$ 167713 ROtclserve11150011392D 0 0.00000 0.000001133867 51 54 0 0 0 0 0 0 0 0 1 V2000 6.3479 1.3554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 1.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 -1.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 -1.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -2.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -3.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -4.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 -4.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -4.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 -3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 -3.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9769 -2.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4518 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 -1.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 1.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 4.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 2.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 11 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 167713 > S=C1N=C(NC2CCCCC2)C3(CCCCC3)N1C4=CC=CC=C4 > fde44e247360a6ef $$$$ 167714 ROtclserve11150011392D 0 0.00000 0.000001133870 44 48 0 0 0 0 0 0 0 0 1 V2000 5.7123 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -1.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3991 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.6377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -1.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0922 -1.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4085 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0516 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7353 -2.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7556 -2.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 0.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7075 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.4772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -1.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -1.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 -1.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -1.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -1.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5844 0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6591 -1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1466 -2.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5594 -3.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6939 0.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 -0.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 0.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 0.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 1.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 1.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -1.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 6 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 167714 > C1CC2=C(CN1C[CH]3COC4=C(O3)C=CC=C4)C5=C(N2)C=CC=C5 > 0b5a0eebc124591e $$$$ 167715 ROtclserve11150011392D 0 0.00000 0.000001133895 52 56 0 0 0 0 0 0 0 0 1 V2000 8.8341 -1.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 0.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 1.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5469 2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 3.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -0.0760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.9421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0137 -0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -3.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5957 -0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 1.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 4.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 3.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 2.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 0.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -4.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -2.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -1.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 18 14 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 15 29 1 0 0 0 0 6 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 167715 > O=C1NC(=O)C2(CCN(CC2)C[CH]3COC4=C(O3)C=CC=C4)N1C5=CC=CC=C5 > 13d9938994b09cde $$$$ 167716 ROtclserve11150011392D 0 0.00000 0.000001133908 55 58 0 0 0 0 0 0 0 0 1 V2000 13.3479 0.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 0.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -1.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2788 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9479 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6389 2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6607 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9916 2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3006 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -3.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0404 -1.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0508 -1.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8400 -1.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5544 1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0537 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4691 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3852 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8858 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 4 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 167716 > FC1=CC=C(C=C1)C(=O)CCCN2CCC3(CC2)CNC(=O)N3C4=CC=CC=C4 > 6048898654945d06 $$$$ 167717 ROtclserve11150011392D 0 0.00000 0.000001133918 69 74 0 0 0 0 0 0 0 0 1 V2000 9.1431 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 -1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8633 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8415 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1505 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4813 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 1.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5469 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 0.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.5984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0137 -0.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -3.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -1.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8967 -2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6468 -2.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -3.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 -4.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0956 -4.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8631 -4.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 -3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6979 -3.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5322 -2.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0071 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2491 -1.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 2.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 4.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 4.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 3.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 1.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 0.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 0.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -0.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -3.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -3.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -1.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -1.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 1.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 13 23 1 0 0 0 0 24 20 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 24 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 21 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 167717 > O=C1N=C(NC2CCCCC2)C3(CCN(CC3)C[CH]4COC5=C(O4)C=CC=C5)N1C6=CC=CC=C6 > e518dd3458678502 $$$$ 167718 ROtclserve11150011392D 0 0.00000 0.000001133927 40 41 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 167718 > 21835-86-9 > COC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2 > 566916677b84bd29 $$$$ 167719 ROtclserve11150011392D 0 0.00000 0.000001133941 66 69 0 0 0 0 0 0 0 0 1 V2000 9.8833 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1172 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1775 0.4019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 -0.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.0599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 0.0599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -0.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 3.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5851 0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7535 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0803 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -3.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4527 -2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 -0.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2818 0.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3582 1.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0699 1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -1.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -0.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 0.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 -0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -1.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -2.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -3.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -2.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -1.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 1.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 2.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 3.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 2.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 1.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 1.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5178 2.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0401 3.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2811 2.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9998 0.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1368 -0.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6909 -2.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6496 -3.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -3.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -1.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 4 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 2 36 2 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 167719 > CC(=O)NC(NNC(NC(C)=O)(C1=CC=CC=C1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > 9a6959fccbc91273 $$$$ 167720 ROtclserve11150011392D 0 0.00000 0.000001133943 34 36 0 0 0 0 0 0 0 0 1 V2000 6.3981 0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 -2.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 -2.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -2.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -1.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -0.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 0.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167720 > BrCC(=O)NC1=C2CCCCC2=NC3=CC=CC=C13 > 8c82b75f26311524 $$$$ 167721 ROtclserve11150011392D 0 0.00000 0.000001133962 66 69 0 0 0 0 0 0 0 0 1 V2000 2.5000 0.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5000 -1.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 -3.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6111 -2.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -3.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 -2.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 -4.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 -4.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -2.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 -3.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 -0.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 1.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 1.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 1.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -0.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6111 -0.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -2.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -2.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 3.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 3.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 6 18 1 0 0 0 0 3 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 167721 > C[CH](COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C3CCCC3)C4CCCC4 > 1a511536631e9636 $$$$ 167722 ROtclserve11150011392D 0 0.00000 0.000001133963 63 66 0 0 0 0 0 0 0 0 1 V2000 2.5000 0.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 -3.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -1.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -1.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -2.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 -3.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 -4.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 -4.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -3.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 -2.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6111 -2.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 -0.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 1.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 1.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 1.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -0.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6111 -0.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 3.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 3.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 1 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 167722 > OC(C(=O)OCCN(C1CCCC1)C2CCCC2)(C3=CC=CC=C3)C4=CC=CC=C4 > 5543e254dd7019a8 $$$$ 167723 ROtclserve11150011392D 0 0.00000 0.000001133966 74 78 0 0 0 0 0 0 0 0 1 V2000 8.0981 1.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.9510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5981 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7321 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 4.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7181 1.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 2.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 1.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 0.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 1.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -0.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 -1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -0.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -4.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -4.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 4.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 5.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 4.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 2.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 5.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 5.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 167723 > CN1[CH](CCC[CH]1CC(O)(C2=CC=CC=C2)C3=CC=CC=C3)CC(O)(C4=CC=CC=C4)C5=CC=CC=C5 > 8bdcd7f5373d0088 $$$$ 167724 ROtclserve11150011392D 0 0.00000 0.000001133973 62 64 0 0 0 0 0 0 0 0 1 V2000 8.8356 0.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3356 0.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 1.6462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3356 2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3356 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8356 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3356 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3356 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8356 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3356 0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3356 0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9696 -1.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9696 -2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7017 -2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7017 -1.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3726 1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 0.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 0.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 2.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8726 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 2.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 0.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -0.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -0.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 0.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 0.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 2.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 3.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 3.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 3.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 3.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 2.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 3.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 -1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6456 -1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4556 -0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6456 1.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 1.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4327 -1.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4327 -2.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 -3.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2386 -2.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2386 -1.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 3 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 1 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 167724 > C[CH](COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2)N3CCCCCCCC3 > e5bcc11dec83374b $$$$ 167725 ROtclserve11150011392D 0 0.00000 0.000001133989 37 38 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 4.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 1.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 0.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 4.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 4.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 3.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 3.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 4.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 2.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 1.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 167725 > 147-63-7 > CCCOC(=O)C1=CN=CN1[CH](C)C2=CC=CC=C2 > 75764ea2c8fa3f8c $$$$ 167726 ROtclserve11150011392D 0 0.00000 0.000001134003 52 55 0 0 0 0 0 0 0 0 1 V2000 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.2775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0042 0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8040 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7963 -0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6584 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5283 -0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5360 0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6738 1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8982 -0.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -1.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -1.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 -0.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 1.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3925 0.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6536 -1.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0628 -0.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0753 1.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6786 1.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 14 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 18 27 1 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 167726 > COC1=C(OC)C(=C2CN(CCC2=C1)C[CH]3COC4=C(O3)C=CC=C4)OC > 3300118c78f60869 $$$$ 167727 ROtclserve11150011392D 0 0.00000 0.000001134028 52 55 0 0 0 0 0 0 0 0 1 V2000 8.8564 0.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -4.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -5.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 3.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4312 5.3859 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 1.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 -0.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 0.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 0.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 0.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -1.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -0.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -3.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -2.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -4.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -3.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -5.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -5.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -2.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -0.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -0.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 2.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 3.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 4.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 3.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 10 19 2 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 167727 > FC1=CC=C(C=C1)C(=O)CCCN2CCC(=CC2)N3CCC4=C3C=CC=C4 > afadad0d73de98d2 $$$$ 167728 ROtclserve11150011392D 0 0.00000 0.000001134039 35 37 0 0 0 0 0 0 0 0 1 V2000 5.5000 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 1.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 1.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.0539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 2.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 1.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -0.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 167728 > O=C1CSC2(CCN(CC2)CC3=CC=CC=C3)O1 > 099f48d85aaf18d4 $$$$ 167729 ROtclserve11150011392D 0 0.00000 0.000001134054 68 72 0 0 0 0 0 0 0 0 1 V2000 5.5153 1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 4.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8099 4.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 2.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8554 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0616 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3173 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 3.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 3.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -0.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -2.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -1.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -1.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 0.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 3.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 5.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 5.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4166 4.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9133 3.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7771 3.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3169 2.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4452 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 0.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 3.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 4.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 4.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 4.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 3.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 19 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 20 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 167729 > 59708-47-3 > CCC(=O)C(CCN1CCC(CC1)N2C(=O)NC3=C2C=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 > 70bdb284c92e0ab2 $$$$ 167730 ROtclserve11150011392D 0 0.00000 0.000001134062 53 56 0 0 0 0 0 0 0 0 1 V2000 2.2679 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4645 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2306 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8229 -1.0021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0569 -0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1172 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 -0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 1.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 2.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 2.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 1.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 2.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5722 1.8789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8132 0.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0095 -1.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7686 -0.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 -0.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 -0.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 -0.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 0.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 167730 > 2022-20-0 > FC1=CC=C(CN2CCC(CC2)[C]3(CCC(=O)NC3=O)C4=CC=CC=C4)C=C1 > 1488efd6b81bd955 $$$$ 167731 ROtclserve11150011392D 0 0.00000 0.000001134065 53 56 0 0 0 0 0 0 0 0 1 V2000 7.2788 -1.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 1.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 -0.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5543 2.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0537 3.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 4.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 2.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 1.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 16 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 167731 > CC[CH](N1CCC2(CC1)N(CNC2=O)C3=CC=CC=C3)C4=CC=C(Cl)C=C4 > faad90319832016f $$$$ 167732 ROtclserve11150011392D 0 0.00000 0.00000123669 999-99-9 63 65 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4422 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 2 0 0 0 0 26 31 2 0 0 0 0 29 32 1 0 0 0 0 9 10 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 3 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 167732 > 999-99-9 > CC1CCC(C(C)N1C)=C(C2=CC=CC=C2)C3=CC=CC=C3.OC(=O)C4=C(O)C=CC=C4 > 097abc6aad7c686b $$$$ 167733 ROtclserve11150011392D 0 0.00000 0.000001134073 56 58 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 167733 > 1443-44-3 > CCC(=O)N([CH]1CCN(CC1)[CH](C)CC2=CC=CC=C2)C3=CC=CC=C3 > 77d40b178901c81d $$$$ 167734 ROtclserve11150011392D 0 0.00000 0.000001134076 59 62 0 0 0 0 0 0 0 0 1 V2000 10.5100 1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0067 0.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5033 -0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3962 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.4072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6260 -2.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4966 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4966 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -1.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5033 -0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5033 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0133 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3867 0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9767 -0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9798 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -3.3772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -3.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 -0.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 -1.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 -0.4371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7392 -0.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -3.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -1.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 -2.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6071 -2.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -3.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -3.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1846 -2.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -2.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6200 -1.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8154 -0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1954 -0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5399 2.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 1.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0524 2.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8287 3.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 3.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 7 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 167734 > CCC(=O)NC[C]1(CCN(CC1)C[CH]2COC3=C(O2)C=CC=C3)C4=CC=CC=C4 > 17b6cf6c2f621956 $$$$ 167735 ROtclserve11150011392D 0 0.00000 0.000001134098 52 55 0 0 0 0 0 0 0 0 1 V2000 9.5032 1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -0.0660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 -2.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0137 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 1.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 1.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 2.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 2.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4405 0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 1.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2495 1.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 0.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7107 -0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2230 0.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5957 -1.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -1.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -1.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -1.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -2.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -2.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -1.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 3.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 3.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 0.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 0.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 1.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 0.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 0.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 14 10 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 167735 > CC(C)N1CNC(=O)C12CCN(CC2)C[CH]3COC4=C(O3)C=CC=C4 > a53b70a9cac59274 $$$$ 167736 ROtclserve11150011392D 0 0.00000 0.000001134123 38 40 0 0 0 0 0 0 0 0 1 V2000 4.4487 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1808 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 0.9827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9407 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -0.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5361 1.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4576 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0558 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 1.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 1.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5361 -1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -1.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0558 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4576 0.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 167736 > C1CC[CH]2C[CH](CC[CH]2C1)NC3=NCCO3 > 0a0052ff3926a8be $$$$ 167737 ROtclserve11150011392D 0 0.00000 0.000001134147 61 63 0 0 0 0 0 0 0 0 1 V2000 4.0000 5.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -4.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -5.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 3.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 4.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 4.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -0.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 1.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 3.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -4.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -4.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 3.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 1.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 1.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 6.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 6.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 3.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 4.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 4.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 6.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 167737 > 3863-19-2 > CCC(=O)NCC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C3=CC=CC=C3 > 5079c7fd7c96bb28 $$$$ 167738 ROtclserve11150011392D 0 0.00000 0.000001134158 37 38 0 0 0 0 0 0 0 0 2 V2000 9.2993 2.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 1.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3034 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3034 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.1081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8886 2.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 3.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 2.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 1.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 1.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 0.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 0.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 1.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2423 3.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 3.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 3.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 2.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9598 1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 8 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M CHG 2 6 1 13 -1 M END > 167738 > CCN(CC)CCN1C=NC2=C1C=CC(=C2)[N+]([O-])=O > eb07075c1cf3621d $$$$ 167739 ROtclserve11150011392D 0 0.00000 0.000001134176 64 68 0 0 0 0 0 0 0 0 2 V2000 3.1567 4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 2.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 0.4442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -3.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -3.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -3.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 -3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -3.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -2.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 -4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 0.6534 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9490 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -0.9496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4490 1.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4490 -0.2126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4490 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 4.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 4.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 3.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 3.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 1.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 2.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 0.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 -0.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -1.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 -2.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -1.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -3.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -4.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 -4.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -4.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -1.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -2.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 -3.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -4.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -4.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -2.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 -3.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 -4.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -4.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -0.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 3.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 3.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 2.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 2.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 1.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 6 28 1 0 0 0 0 29 30 1 0 0 0 0 3 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 21 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 M CHG 2 19 1 25 -1 M END > 167739 > CCN(CC)CCN1C(=NC2=C1C=CC(=C2)[N+]([O-])=O)CC34CC5CC(CC(C5)C3)C4 > 36fbeaf7f78c022c $$$$ 167740 ROtclserve11150011392D 0 0.00000 0.000001134182 32 33 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1340 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 1.5615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 -0.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 0.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 2.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 167740 > 14176-50-2 > CCN[C]1(CCCCC1=O)C2=CC=CS2 > 31635734ff39cd48 $$$$ 167741 ROtclserve11150011392D 0 0.00000 0.000001134206 17 18 0 0 0 0 0 0 0 0 2 V2000 4.9889 1.3776 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4884 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 2 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 167741 > 17402-78-7 > [O-][N+](=O)C1=C(Br)C2=C(S1)C=CC=C2 > 9797689dcf4e1a0e $$$$ 167742 ROtclserve11150011392D 0 0.00000 0.000001134207 43 44 0 0 0 0 0 0 0 0 1 V2000 2.5000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 167742 > CC(C)[C](O)(C(=O)OC1CCNCC1)C2=CC=CC=C2 > 4f0b9cc02319d1ff $$$$ 167743 ROtclserve11150011392D 0 0.00000 0.000001134220 50 52 0 0 0 0 0 0 0 0 1 V2000 6.0000 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 0.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 0.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -1.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -2.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -3.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -3.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 -3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -0.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 -2.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 -1.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 3.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 167743 > 57295-18-8 > CN1CCC(CC1)COC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3 > f171d78fb911a2c1 $$$$ 167744 ROtclserve11150011392D 0 0.00000 0.00000123681 999-99-9 71 73 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2747 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1349 -0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2862 -2.4736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1233 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1923 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9835 0.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1923 -4.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1235 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9719 1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8552 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2862 -4.5429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1235 -4.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0673 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8321 2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7154 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.5083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.0673 -4.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7039 1.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 -3.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -1.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5640 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.5083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 -2.8743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -1.1422 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19.5525 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4127 3.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0559 -0.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6654 -1.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3536 -1.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7442 -0.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9045 0.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5140 -0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -1.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1163 -1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7532 2.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3626 1.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4622 -0.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2592 -0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -5.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1163 -5.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6030 -2.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2251 2.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4281 2.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9342 -0.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3247 0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1233 -4.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6030 -4.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7828 1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1733 2.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3337 3.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9432 2.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4055 4.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 30 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 18 22 1 0 0 0 0 24 29 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 6 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 23 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 31 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > 167744 > 999-99-9 > OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)S(=O)(=O)C(F)(F)F)C=CC=C3)CC1.OC(=O)C=CC(O)=O > a223f1a246597c89 $$$$ 167745 ROtclserve11150011392D 0 0.00000 0.000001134247 40 42 0 0 0 0 0 0 0 0 1 V2000 7.1777 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 2.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9883 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 3.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 1.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -0.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7572 1.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6015 1.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3648 2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 6 11 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 167745 > 50-53-3 > CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 > e9eabdb83de2ef4c $$$$ 167746 ROtclserve11150011392D 0 0.00000 0.000001134262 25 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 167746 > ClC1=CC(=C(Cl)C=C1)OCC2=NCCN2 > 7b612ceff217653d $$$$ 167747 ROtclserve11150011392D 0 0.00000 0.000001134286 31 33 0 0 0 0 0 0 0 0 1 V2000 3.7601 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 0.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -0.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 3.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8279 2.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -3.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 2.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 0.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8279 1.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 167747 > C1CN=C(COC2=C3C=CC=CC3=CC=C2)N1 > 683d8278828de9c7 $$$$ 167748 ROtclserve11150011392D 0 0.00000 0.000001134305 45 47 0 0 0 0 0 0 0 0 1 V2000 2.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 167748 > NCC(NCC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > 37b552b7bd819903 $$$$ 167749 ROtclserve11150011392D 0 0.00000 0.00000123686 999-99-9 42 41 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3176 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3503 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 20 21 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 167749 > 999-99-9 > CNC(C)CC1=CC=C(Cl)C=C1.OC(C(O)C(O)=O)C(O)=O > c40ad23e2af08656 $$$$ 167750 ROtclserve11150011392D 0 0.00000 0.000001134330 46 47 0 0 0 0 0 0 0 0 1 V2000 3.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4081 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2181 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4081 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 14 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 167750 > CN(C)CCOC(=O)[C](O)(CC1=CC=CC=C1)C2=CC=CC=C2 > b2ae999053418d81 $$$$ 167751 ROtclserve11150011392D 0 0.00000 0.000001134353 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 167751 > CCC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2 > 68f2c35d8701dc57 $$$$ 167752 ROtclserve11150011392D 0 0.00000 0.000001134359 53 55 0 0 0 0 0 0 0 0 1 V2000 9.4282 0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5973 1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 -0.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6198 -0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4712 -0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 0.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1173 1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7025 1.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9073 2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0957 2.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 2.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 167752 > OC1(CCCC1)[CH](C(=O)OCCN2CCCCC2)C3=CC=CC=C3 > 86c3ae77963fbf0a $$$$ 167753 ROtclserve11150011392D 0 0.00000 0.000001134373 29 30 0 0 0 0 0 0 0 0 2 V2000 4.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 2 11 1 0 0 0 0 11 13 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 2 11 -1 13 1 M END > 167753 > 40949-56-2 > CC1=CC=C(C=C1)S(=O)(=O)[N-][N+]2=CC=CC=C2 > ed07033a4f4e50a2 $$$$ 167754 ROtclserve11150011392D 0 0.00000 0.000001134384 48 50 0 0 0 0 0 0 0 0 1 V2000 2.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 167754 > OC(C(=O)OCCN1CCSCC1)(C2=CC=CC=C2)C3=CC=CC=C3 > 4e4dfa6cfc767184 $$$$ 167755 ROtclserve11150011392D 0 0.00000 0.000001134389 58 61 0 0 0 0 0 0 0 0 1 V2000 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 -2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 -1.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7049 -2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7049 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 -3.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -3.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3404 -3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2065 -2.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -1.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2065 -1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3404 -0.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 167755 > CC1(C)CC2=C(O1)C(=CC=C2)[C](O)(CCN3CCCCC3)C4=CC=CC=C4 > 3cc7bd29a4b49804 $$$$ 167756 ROtclserve11150011392D 0 0.00000 0.000001134412 55 58 0 0 0 0 0 0 0 0 1 V2000 10.2788 -2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 0.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -1.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2788 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9479 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6389 2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6607 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9916 2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3006 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1554 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6677 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0404 -1.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5544 1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0537 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4691 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8858 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 18 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 167756 > 1054-89-3 > O=C(CCCN1CCC2(CC1)N(CNC2=O)C3=CC=CC=C3)C4=CC=CC=C4 > 2ffb84eed984994e $$$$ 167757 ROtclserve11150011392D 0 0.00000 0.000001134420 45 46 0 0 0 0 0 0 0 0 1 V2000 5.1038 4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.9817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2247 0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -0.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 2.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 1.8477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0176 2.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.6573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4142 -2.6232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1213 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -2.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 4.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 4.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 4.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 3.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 2.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 0.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 2.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 2.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 2.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 1.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 0.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 1.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 2.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 2.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -2.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 -3.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -4.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -4.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 -4.4567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -2.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -3.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -3.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -2.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 3 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 167757 > CC[CH](C)[C](O)(C#C)C(=O)O[CH]1[CH](C)N2CCC1CC2 > 95e3824a6dc3b8c2 $$$$ 167758 ROtclserve11150011392D 0 0.00000 0.000001134429 53 55 0 0 0 0 0 0 0 0 1 V2000 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 9 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 167758 > 857-62-5 > COC1=C(C=CC=C1)N2CCN(CCC[CH](O)C3=CC=C(F)C=C3)CC2 > 53aa97ad9c6bc538 $$$$ 167759 ROtclserve11150011392D 0 0.00000 0.000001134449 35 35 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 167759 > 5688-80-2 > COC1=C(OC)C(=CC(=C1)C[CH](C)N)OC > aa41a85f50a9185e $$$$ 167760 ROtclserve11150011392D 0 0.00000 0.000001134470 53 55 0 0 0 0 0 0 0 0 1 V2000 3.3147 1.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.8022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4487 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -4.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 4.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 4.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 1.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -0.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -2.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -1.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -1.8055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -1.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 -1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -3.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -4.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 1.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 -0.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 3.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 4.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 4.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9347 3.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 4.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 4.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 3.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 2.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 167760 > 57975-80-1 > CCC(=O)O[C]1(CCN(CC[CH](O)C2=CC=CO2)CC1)C3=CC=CC=C3 > 42030570ddd5adf9 $$$$ 167761 ROtclserve11150011392D 0 0.00000 0.000001134483 59 61 0 0 0 0 0 0 0 0 1 V2000 2.4737 1.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.1818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2057 1.6818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7057 2.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0718 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -0.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 4.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 4.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 4.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -2.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -1.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -4.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -5.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -4.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -3.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 1.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 2.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 3.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 4.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 4.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 3.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 3.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 4.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 4.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 167761 > CCC(=O)O[C]1(CCN(CC[CH](O)C2=CC=CC=C2)C[CH]1C)C3=CC=CC=C3 > 5b260626f9f3436c $$$$ 167762 ROtclserve11150011392D 0 0.00000 0.000001134499 57 59 0 0 0 0 0 0 0 0 1 V2000 3.0000 2.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -4.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 2.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -3.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -5.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -5.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -5.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -3.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 4.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 5.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 5.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 4.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 5.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 167762 > CCC(=O)OC1(CCN(CCCC(=O)C2=CC=CC=C2)CC1)C3=CC=CC=C3 > 9edb98178acad7ef $$$$ 167763 ROtclserve11150011392D 0 0.00000 0.000001134519 54 56 0 0 0 0 0 0 0 0 1 V2000 3.4641 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 3.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 4.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 167763 > 10434-53-4 > CCC(=O)OC1(CCN(CCNC2=CC=CC=C2)CC1)C3=CC=CC=C3 > 0544bac0d126c76b $$$$ 167764 ROtclserve11150011392D 0 0.00000 0.000001134542 49 51 0 0 0 0 0 0 0 0 1 V2000 2.4737 0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.1148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2057 0.6148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7057 1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 2.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -2.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -3.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 3.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 1.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 0.9248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -3.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -2.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -2.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 -4.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -4.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 -3.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 -2.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 3.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 3.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 3.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 4.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 4.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 3.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 167764 > CCC(=O)O[C]1(CCN(CC2CC2)C[CH]1C)C3=CC=CC=C3 > be543f4b4f71ae64 $$$$ 167765 ROtclserve11150011392D 0 0.00000 0.000001134558 56 58 0 0 0 0 0 0 0 0 1 V2000 3.4641 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 3.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 4.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 167765 > 16598-97-3 > CCC(=O)O[C]1(CCN(CC[CH](O)C2=CC=CC=C2)CC1)C3=CC=CC=C3 > d896eb4d3a1fa53e $$$$ 167766 ROtclserve11150011392D 0 0.00000 0.000001134570 30 30 0 0 0 0 0 0 0 0 1 V2000 6.2353 1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 -1.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0032 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 1.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 2.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -1.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -2.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -2.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -2.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -2.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -1.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -0.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 2.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 1.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -0.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 0.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > 167766 > CC(C)(C)N[CH]1CCC[CH]1O > 3263b28251f2d045 $$$$ 167767 ROtclserve11150011392D 0 0.00000 0.000001134589 32 32 0 0 0 0 0 0 0 0 1 V2000 3.6750 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 2.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 2.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -0.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -3.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -1.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 2.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > 167767 > CC(C)(C)NCC1CCCC1 > 2e0b80fc3b2b3f34 $$$$ 167768 ROtclserve11150011392D 0 0.00000 0.000001134595 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5411 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167768 > 21193-86-2 > CC(=O)OCCN1CCCC1 > f29b6c439c792f5d $$$$ 167769 ROtclserve11150011392D 0 0.00000 0.000001134615 57 59 0 0 0 0 0 0 0 0 1 V2000 2.4737 1.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2057 1.6818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7057 2.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -0.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 4.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 4.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 4.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -1.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -4.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -5.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -4.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -3.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 1.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 2.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 3.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 4.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 4.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 3.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 3.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 4.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 4.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 167769 > 4370-29-0 > CCC(=O)O[C]1(CCN(CCC(=O)C2=CC=CC=C2)C[CH]1C)C3=CC=CC=C3 > a3874be8a5a7bd43 $$$$ 167770 ROtclserve11150011392D 0 0.00000 0.000001134630 57 59 0 0 0 0 0 0 0 0 1 V2000 2.4737 1.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2057 1.6818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7057 2.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -0.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.8182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 4.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 4.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 4.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -1.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -3.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -4.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -5.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -4.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -3.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 -2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 1.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -0.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 2.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 3.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 4.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 4.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 3.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 3.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 4.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 4.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 167770 > CCC(=O)O[C]1(CCN(CCNC2=CC=CC=C2)C[CH]1C)C3=CC=CC=C3 > 7c9820e8a1e63a58 $$$$ 167771 ROtclserve11150011392D 0 0.00000 0.000001134644 76 79 0 0 0 0 0 0 0 0 2 V2000 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0981 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 7.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3660 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -7.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 5.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 6.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 6.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 7.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 6.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 6.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 5.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 4.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 7.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 8.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 7.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -5.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -6.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -6.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -7.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -6.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -6.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -5.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -4.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -7.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -8.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -7.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 18 30 2 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 2 0 0 0 0 16 34 1 0 0 0 0 1 4 1 0 0 0 0 4 11 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 17 22 1 0 0 0 0 22 29 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 M CHG 2 4 1 22 1 M END > 167771 > CC1CC[N+](C)(CC1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(C)CCC(C)CC4 > 5f6085617272425a $$$$ 167772 ROtclserve11150011392D 0 0.00000 0.000001134665 58 61 0 0 0 0 0 0 0 0 1 V2000 9.1145 2.2991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -0.7494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9646 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0558 -0.6727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8466 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9805 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9805 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0705 0.2922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3472 1.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1437 0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1874 -0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1309 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4496 0.1320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7126 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7126 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8466 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4281 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0959 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7388 1.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0649 -1.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -1.7421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3559 -1.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1780 -1.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 0.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 1.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 1.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 -0.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 1.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 1.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -0.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -0.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 1.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 1.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 0.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 0.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -0.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -0.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -1.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5109 -2.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7509 -2.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9157 -1.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6341 -0.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2495 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8466 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6345 -0.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5100 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5574 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 18 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 7 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 1 7 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 8 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 167772 > CCCCNC(=O)[CH]1C[CH]2[CH](C[CH]3CN(C(C)=O)C4=CC=C(Br)C2=C34)N(C)C1 > d4260c1323248735 $$$$ 167773 ROtclserve11150011392D 0 0.00000 0.00000123710 50504-33-1 69 71 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3329 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3291 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2645 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3894 -0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2725 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1666 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3978 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1825 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3457 0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0646 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5376 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0485 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1825 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2465 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6659 0.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5492 1.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9146 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0485 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6516 0.1320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8057 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9146 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9339 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4440 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4239 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7129 -2.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3353 -2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9529 -2.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2669 -1.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7794 -0.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1759 -1.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7309 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7693 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5675 -1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7539 1.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9558 1.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6456 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5766 -1.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6587 -0.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0485 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2583 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7985 0.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4515 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4372 1.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8244 2.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1973 1.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7584 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5217 -0.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3659 -0.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9845 1.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1402 1.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 0.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8834 -0.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7277 -1.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9644 -0.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 15 17 1 0 0 0 0 18 20 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 167773 > 50504-33-1 > CC(NC(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C)C1)C(C)(C)C.OC(=O)C=CC(O)=O > e782bb67212b7202 $$$$ 167774 ROtclserve11150011392D 0 0.00000 0.000001134692 37 38 0 0 0 0 0 0 0 0 1 V2000 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 167774 > 10211-39-9 > CCN(CC)C(=O)C1=CC(=CN=C1)C2=CC=CC=C2 > ec58d76bc8b88ec0 $$$$ 167775 ROtclserve11150011392D 0 0.00000 0.000001134712 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 167775 > 35982-93-5 > OC1=NC=C(C=C1C#N)C2=CC=CC=C2 > 882c257ef20196dd $$$$ 167776 ROtclserve11150011392D 0 0.00000 0.000001134713 55 57 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8573 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8534 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7888 -0.7494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7969 0.2922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7069 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5729 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4389 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4389 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5729 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7069 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1759 0.1320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7708 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5889 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6909 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8700 0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9221 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9138 -0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1902 0.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3300 0.8584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3416 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 0.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0735 1.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2373 -2.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8596 -2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4773 -2.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7912 -1.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2552 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9758 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5729 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1699 2.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7826 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1009 -1.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2936 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0919 -1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2782 1.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4801 1.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 0.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3037 -0.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 -1.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1830 -0.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8705 1.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 1.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3487 2.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 1.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 0.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 167776 > CCO.C[CH](O)NC(=O)[CH]1C[CH]2[CH](CC3=CNC4=CC=CC2=C34)N(C)C1 > 470428aff3bf71e4 $$$$ 167777 ROtclserve11150011392D 0 0.00000 0.000001134714 32 34 0 0 0 0 0 0 0 0 1 V2000 7.1147 1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 2.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 2.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 -0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 0.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 0.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 167777 > 22091-61-8 > C1CCC2=C(C1)C=CC=C2NC3=NCCO3 > 59e596423e40b5d2 $$$$ 167778 ROtclserve11150011392D 0 0.00000 0.000001134716 48 51 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 8 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 167778 > C(NCC1=CC(=CN=C1)C2=CC=CC=C2)C3=CC(=CN=C3)C4=CC=CC=C4 > ff7965559ba60f93 $$$$ 167779 ROtclserve11150011392D 0 0.00000 0.000001134741 22 23 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 167779 > 10177-11-4 > N#CC1=CC(=CN=C1)C2=CC=CC=C2 > b2b0986c44f53d12 $$$$ 167780 ROtclserve11150011392D 0 0.00000 0.000001134742 67 67 0 0 0 0 0 0 0 0 1 V2000 7.1962 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 8 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 8 26 2 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 11 31 1 0 0 0 0 31 32 2 0 0 0 0 14 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 27 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 167780 > 3577-89-7 > CCOC(=O)[CH](CC(C)C)NC(=O)[CH](CC1=CC=C(C=C1)N(CCCl)CCCl)NC(C)=O > 2787b1efa1e718c1 $$$$ 167781 ROtclserve11150011392D 0 0.00000 0.000001134757 31 33 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 2.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 3.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 3.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 2.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 2 17 1 0 0 0 0 2 14 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167781 > 4460-32-6 > IC1=CC(=C(I)C=C1)C(=O)NP(=O)(N2CC2)N3CC3 > a644e1648cdba250 $$$$ 167782 ROtclserve11150011392D 0 0.00000 0.000001134776 16 15 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 2 0 0 0 0 1 2 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 167782 > CC(=O)NCC(Br)=C > 9e04338a20645354 $$$$ 167783 ROtclserve11150011392D 0 0.00000 0.000001134787 17 16 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > 167783 > C=CC[Se]CC=C > 2bc65407ca499ac4 $$$$ 167784 ROtclserve11150011392D 0 0.00000 0.000001134810 46 48 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 3 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 167784 > CN1CCC(CC1)OC(=O)C(F)(C2=CC=CC=C2)C3=CC=CC=C3 > dc3d92b6c89e6b52 $$$$ 167785 ROtclserve11150011392D 0 0.00000 0.000001134835 32 33 0 0 0 0 0 0 0 0 2 V2000 2.0000 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.0174 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4805 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 3.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 3.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M CHG 1 10 1 M END > 167785 > 67465-21-8 > CN(C)C(=O)OC1=C2C=CC=[N+](C)C2=CC=C1 > d6f7abfa89ea757f $$$$ 167786 ROtclserve11150011392D 0 0.00000 0.000001134837 83 84 0 0 0 0 0 0 0 0 2 V2000 10.4282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 4.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 6.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1603 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 7.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9082 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3067 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -7.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -8.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -8.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 -7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -6.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6403 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2162 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8176 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7803 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5403 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3723 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7708 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 7.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3768 7.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6866 8.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 5.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1042 5.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 6.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 19 26 2 0 0 0 0 14 27 1 0 0 0 0 27 28 2 0 0 0 0 11 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 32 34 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 3 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 M CHG 2 22 1 32 1 M END > 167786 > CC[N+](C)(CC)CCSC(=O)NC1=CC=C(CC2=CC=C(NC(=O)SCC[N+](C)(CC)CC)C=C2)C=C1 > 3d9cd68f7e4ae500 $$$$ 167787 ROtclserve11150011392D 0 0.00000 0.000001134838 31 31 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M CHG 1 3 1 M END > 167787 > 27946-59-4 > COC1=C(C[N+](C)(C)C)C=CC=C1 > e55c1b301a7e2c67 $$$$ 167788 ROtclserve11150011392D 0 0.00000 0.000001134842 92 93 0 0 0 0 0 0 0 0 2 V2000 6.6974 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3884 -5.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4373 -4.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -5.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -6.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6615 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6615 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6615 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6615 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4705 5.0878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1615 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1615 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8525 5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4216 4.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1647 5.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1158 5.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8589 5.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3237 4.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9568 6.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -5.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -4.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -6.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 -6.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 -5.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 -4.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -4.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -5.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 -6.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -6.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8736 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2721 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1849 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0075 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4061 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3189 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1415 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5401 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2815 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6615 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6615 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1091 4.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9089 5.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7680 6.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0967 6.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2263 6.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5551 6.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2861 5.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5425 4.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2738 5.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3197 6.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4441 6.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7173 4.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4526 3.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9302 4.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -5.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -6.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -6.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -4.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -3.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -4.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 21 12 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 2 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 6 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 M CHG 2 11 1 12 1 M END > 167788 > CN(C)C(=O)O[CH]1CCC[CH]1[N+](C)(C)CCCCCCCC[N+](C)(C)[CH]2CCC[CH]2OC(=O)N(C)C > cd8e3399d5616287 $$$$ 167789 ROtclserve11150011392D 0 0.00000 0.000001134847 45 44 0 0 0 0 0 0 0 0 1 V2000 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 15 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 167789 > CCOP(=O)(CCN(C(C)C)C(C)C)OCC > 13d5dcebff403d6d $$$$ 167790 ROtclserve11150011392D 0 0.00000 0.000001134858 66 68 0 0 0 0 0 0 0 0 1 V2000 6.4233 1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2602 1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2602 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 0.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 2.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4067 3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7475 4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2442 3.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7475 4.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 3.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9922 1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9922 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8582 0.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8582 -0.9686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7243 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5903 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5903 -3.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4563 -4.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9922 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 0.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 1.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 2.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 2.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 4.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 4.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 4.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0596 5.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2118 4.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 4.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 5.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 4.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5291 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 -0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3213 -0.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3213 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3348 -1.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9363 -0.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1137 -2.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5122 -3.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2009 -3.0763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8023 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9797 -3.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3782 -4.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1463 -5.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9932 -4.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7663 -3.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6822 -0.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4553 -1.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3022 -2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0343 -0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2612 0.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4143 1.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 28 1 0 0 0 0 21 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 18 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 M END > 167790 > 26685-57-4 > CCCCC[CH](C)[CH](C)C1=CC(=C2C(=C1)OC(C)(C)C3=C2CN(CC3)CC#C)O > f7ab7ac4cab127aa $$$$ 167791 ROtclserve11150011392D 0 0.00000 0.00000123728 35805-95-9 63 64 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6766 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5368 -0.1987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8049 -0.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5252 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3854 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -3.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5254 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3739 2.3111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -3.7780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5254 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4692 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2340 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5021 2.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4692 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2225 3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1058 2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4905 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6419 2.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3065 1.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9159 0.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6042 0.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9947 1.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5182 -1.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5182 -4.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0049 -1.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -1.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7674 3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5093 2.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0049 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -3.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8424 3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2153 4.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6025 3.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8020 1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6463 2.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4096 2.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1105 3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4834 4.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8706 3.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3257 2.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1086 1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9581 1.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 23 29 2 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 19 22 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 167791 > 35805-95-9 > CC(C)N(CCSC(=O)N1C2=C(SC3=C1N=CC=C3)C=CC=C2)C(C)C.OC(=O)C=CC(O)=O > 6869f7a6e3b58ac7 $$$$ 167792 ROtclserve11150011392D 0 0.00000 0.000001134865 29 31 0 0 0 0 0 0 0 0 1 V2000 4.4487 -0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 3.0818 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -3.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -2.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 1.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -0.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 0.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 2.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 167792 > IC1=C2C=CC=CC2=C(NC3=NCCN3)C=C1 > 0ffc1ce6a2f2bffd $$$$ 167793 ROtclserve11150011392D 0 0.00000 0.000001134869 29 31 0 0 0 0 0 0 0 0 1 V2000 2.7167 0.0818 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 3.0818 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -3.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -2.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 1.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 2.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 0.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -0.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 1 4 1 0 0 0 0 12 14 1 0 0 0 0 2 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 167793 > BrC1=C(NC2=NCCN2)C3=CC=CC=C3C(=C1)Br > 8bec8ab6336fac96 $$$$ 167794 ROtclserve11150011392D 0 0.00000 0.000001134874 34 35 0 0 0 0 0 0 0 0 1 V2000 7.9128 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.1682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 1.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 2.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 1.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 2.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 1.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 167794 > CC(C)C1=C(SCC2=NCCN2)C=CC=C1 > 37a7b2e8b725e1c4 $$$$ 167795 ROtclserve11150011392D 0 0.00000 0.000001134892 40 41 0 0 0 0 0 0 0 0 1 V2000 7.0468 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 1.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6668 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 167795 > CC1=CC(=C(C=C1)C(C)(C)C)OCC2=NCCN2 > 4c6fff0a67a0a52a $$$$ 167796 ROtclserve11150011392D 0 0.00000 0.000001134917 32 34 0 0 0 0 0 0 0 0 1 V2000 6.0709 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -2.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -2.4341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -1.6047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -0.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -3.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -3.1334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 167796 > C1CC2=CC=CC(=C2C1)OCC3=NCCN3 > 437618b841605c10 $$$$ 167797 ROtclserve11150011392D 0 0.00000 0.000001134940 48 49 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 167797 > CC(C)C1=C(OC[CH](O)CN2CCC=CC2)C=C(C)C=C1 > 49c83effcd76d054 $$$$ 167798 ROtclserve11150011392D 0 0.00000 0.000001134951 44 45 0 0 0 0 0 0 0 0 1 V2000 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 167798 > CCN(CC)CCOC1=CC(=CC=C1)OC2=CC=CC=C2 > e2df14b6c8a29129 $$$$ 167799 ROtclserve11150011392D 0 0.00000 0.000001134976 47 47 0 0 0 0 0 0 0 0 1 V2000 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 167799 > CCN(CC)CCOC1=C(CC=C)C=CC=C1CC=C > 3069c1c769ec8913 $$$$ 167800 ROtclserve11150011392D 0 0.00000 0.000001134994 45 47 0 0 0 0 0 0 0 0 1 V2000 6.7619 3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.3358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 3.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 4.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 3.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 3.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 2.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 -0.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -3.9341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -3.9341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 2.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 3.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 1.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 167800 > CCN(CC)CCOC1=C(C=CC=C1)C2=NC3=CC=CC=C3S2 > fb7333f9c540a905 $$$$ 167801 ROtclserve11150011392D 0 0.00000 0.000001135014 42 42 0 0 0 0 0 0 0 0 1 V2000 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > 167801 > CCN(CC)CCOC1=C(C=CC=C1)C(C)C > 0be79ed9e481bdbe $$$$ 167802 ROtclserve11150011392D 0 0.00000 0.000001135023 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7288 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 167802 > CC(C)C1=C(OC[CH](O)CN2C=CN=C2)C=C(C)C=C1 > c35336122a78ba56 $$$$ 167803 ROtclserve11150011392D 0 0.00000 0.000001135034 67 71 0 0 0 0 0 0 0 0 1 V2000 4.0981 -2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -1.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.4221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4835 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2607 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9023 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0376 0.5438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4347 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 1.5264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3010 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8010 4.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3010 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 4.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8010 5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 -2.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 -2.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -0.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 -1.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9257 -1.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5983 -1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8131 -0.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5138 0.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9239 0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 1.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 0.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -0.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -0.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3261 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3261 1.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6110 2.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4210 4.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 5.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 4.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3380 5.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1110 6.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 6.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 -3.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 -4.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 -6.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -6.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 3 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 1 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 167803 > 5196-56-5 > CC1=CC=C(CN2[CH]3CCC[CH]2CC(C3)OC(=O)C(O)(C4=CC=CC=C4)C5=CC=CC=C5)C=C1 > 57df674cfc871e5e $$$$ 167804 ROtclserve11150011392D 0 0.00000 0.000001135059 56 60 0 0 0 0 0 0 0 0 1 V2000 10.0406 -2.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -0.0891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3007 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3007 -1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1097 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0406 0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7098 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 2.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4226 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9173 -0.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4296 0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7453 -2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6113 -2.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4742 -1.4843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3162 1.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 3.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 3.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 2.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6476 0.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -1.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -1.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -1.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 0.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 0.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 26 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 16 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 167804 > CN1CN(C2=CC=CC=C2)C3(CCN(CCC4OC5=CC=CC=C5O4)CC3)C1=O > 4e4245c3d48319d8 $$$$ 167805 ROtclserve11150011392D 0 0.00000 0.000001135076 42 44 0 0 0 0 0 0 0 0 1 V2000 6.7788 -2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 0.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -1.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4479 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1677 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5404 -1.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 0.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 0.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 13 18 3 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 167805 > C[CH](C#C)N1CCC2(CC1)N(CNC2=O)C3=CC=CC=C3 > 49eb36079500f2a4 $$$$ 167806 ROtclserve11150011392D 0 0.00000 0.000001135080 45 48 0 0 0 0 0 0 0 0 1 V2000 10.9032 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -1.7112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.3451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5553 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -1.2112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 -0.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 1.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 -0.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5387 -2.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4047 -2.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2676 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 -2.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3953 -2.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -2.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -2.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -2.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -2.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -1.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -1.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 2.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 2.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 0.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 0.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -0.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 0.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 0.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -0.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 9 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 167806 > CN1CC2(CCN(CC2)C[CH]3COC4=C(O3)C=CC=C4)OC1=O > d85f58c083bd7eb0 $$$$ 167807 ROtclserve11150011392D 0 0.00000 0.000001135105 56 60 0 0 0 0 0 0 0 0 1 V2000 9.7116 -2.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0206 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4328 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0206 -0.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9717 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9717 -1.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3807 1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0717 2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0935 2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4244 1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 -0.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9328 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9328 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -0.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9328 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9328 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5883 -0.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1006 0.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4732 -1.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9872 1.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4866 2.9925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 3.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8180 2.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3186 0.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 -2.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -0.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -0.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 -2.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5154 -2.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -2.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -3.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 -2.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 0.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 1.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -1.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5154 0.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 0.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 18 27 1 0 0 0 0 26 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 15 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 167807 > CC1(CCN2CCC3(CC2)N(CNC3=O)C4=CC=CC=C4)OC5=CC=CC=C5O1 > 29349814dae96d76 $$$$ 167808 ROtclserve11150011392D 0 0.00000 0.000001135110 54 56 0 0 0 0 0 0 0 0 1 V2000 9.7788 -1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 1.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 -0.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7788 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4479 2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1389 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4916 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6554 0.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1677 1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5404 -0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0544 2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5537 4.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 4.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 3.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 1.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -2.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -3.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -3.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 3 0 0 0 0 20 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 167808 > CCCC#CCCCN1CCC2(CC1)N(CNC2=O)C3=CC=CC=C3 > e978ef919f039908 $$$$ 167809 ROtclserve11150011392D 0 0.00000 0.000001135128 51 53 0 0 0 0 0 0 0 0 1 V2000 11.2788 2.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -0.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 0.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2614 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2433 2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 -0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.2579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.4742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4742 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7815 1.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0092 0.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8278 0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5136 1.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8599 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1785 2.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6267 2.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -0.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -0.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 -0.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 1.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 167809 > CC(C)N1C(=O)OC2(CCN(CCCSC3=CC=C(F)C=C3)CC2)C1=O > 91d7b93ac854bd2f $$$$ 167810 ROtclserve11150011392D 0 0.00000 0.000001135144 44 47 0 0 0 0 0 0 0 0 1 V2000 7.2422 1.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 2.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 2.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 3.2776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 3.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 3.2776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 4.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 1.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 -0.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -1.7224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6401 -2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -4.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -4.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -4.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 3.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9131 3.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -1.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -0.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 0.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 1.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 -2.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -4.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -5.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -4.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 -0.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 -0.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 1.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 0.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -0.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 14 10 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 167810 > O=C1NC(=O)C2(CCN(CC2)C[CH]3COC4=C(O3)C=CC=C4)C(=O)N1 > e63b93da34743d9f $$$$ 167811 ROtclserve11150011392D 0 0.00000 0.000001135169 60 64 0 0 0 0 0 0 0 0 1 V2000 10.3240 -1.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6331 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6331 0.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5841 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5841 -0.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9932 2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6842 3.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7060 3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3459 1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 -0.0760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 -0.9421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5037 -0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 -2.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -3.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -1.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -0.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 -2.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2007 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7130 1.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0857 -0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5996 2.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0990 3.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5144 4.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4304 2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9310 1.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1529 0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 0.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9627 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6529 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4376 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -4.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -4.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 -1.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -1.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5340 -2.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 -1.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4376 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6529 1.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9627 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 17 13 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 17 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 14 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 167811 > CCOC1=CC=CC2=C1O[CH](CO2)CN3CCC4(CC3)N(CNC4=O)C5=CC=CC=C5 > 940df020c4b14407 $$$$ 167812 ROtclserve11150011392D 0 0.00000 0.000001135174 60 63 0 0 0 0 0 0 0 0 1 V2000 9.5032 1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 0.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -1.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 0.0951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 -1.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8167 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7986 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 -2.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -0.7139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 0.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0137 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 2.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 1.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 1.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 2.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 2.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4405 0.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 1.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2495 1.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3368 -2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0689 -1.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3831 -1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5645 -0.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1820 -2.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7338 -3.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4152 -2.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -1.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -1.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -2.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -2.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -1.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 3.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 3.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 0.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 0.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 1.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 18 14 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 8 28 1 0 0 0 0 28 29 1 0 0 0 0 15 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 167812 > CC(C)N1C(=O)N(C(C)C)C2(CCN(CC2)C[CH]3COC4=C(O3)C=CC=C4)C1=O > 78efee00ac951751 $$$$ 167813 ROtclserve11150011392D 0 0.00000 0.000001135183 55 59 0 0 0 0 0 0 0 0 1 V2000 8.8341 -1.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 0.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 -0.5612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8341 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 3.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 3.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5469 2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -0.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 -3.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7107 0.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2230 1.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5387 -1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4047 -1.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2676 -0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 2.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 3.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 4.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 2.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 1.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 0.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 0.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -1.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -1.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -4.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -4.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1926 -1.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 1.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 1.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 2 0 0 0 0 26 28 2 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 15 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 167813 > CN1CN(C2=CC=CC=C2)C3(CCN(CC3)CC4=CC(=O)C5=C(O4)C=CC=C5)C1=O > 581deca36caec19d $$$$ 167814 ROtclserve11150011392D 0 0.00000 0.000001135194 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -3.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -3.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -2.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -2.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -0.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 167814 > CC1(C)CC2=CC=CC(=C2O1)OC(=O)NO > 1420632478ad0c80 $$$$ 167815 ROtclserve11150011392D 0 0.00000 0.000001135196 56 59 0 0 0 0 0 0 0 0 1 V2000 9.2788 -1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 1.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 -0.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9479 2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6389 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6607 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1554 0.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6677 1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0404 -0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5544 2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0537 4.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 4.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3852 3.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8858 1.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 16 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 167815 > O=C1NCN(C2=CC=CC=C2)C13CCN(CCCS(=O)(=O)C4=CC=CC=C4)CC3 > 7d9f987452e955eb $$$$ 167816 ROtclserve11150011392D 0 0.00000 0.000001135204 38 40 0 0 0 0 0 0 0 0 1 V2000 7.2788 2.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 -0.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7123 1.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8494 1.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9834 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 1.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 167816 > 26786-44-7 > CN1C(=O)OC2(CCN(CC2)CC3=CC=CC=C3)C1=O > 6394c849ac7990b3 $$$$ 167817 ROtclserve11150011392D 0 0.00000 0.000001135222 42 44 0 0 0 0 0 0 0 0 1 V2000 8.7788 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 -0.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8006 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6554 -0.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 0.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 -1.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0544 1.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5537 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 3.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 13 19 3 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 167817 > O=C1NCN(C2=CC=CC=C2)C13CCN(CCC#C)CC3 > 7335144b4ce3ce82 $$$$ 167818 ROtclserve11150011392D 0 0.00000 0.000001135231 28 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -2.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -2.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -2.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -0.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 167818 > 4790-87-8 > CC1(C)CC2=CC=CC(=C2O1)OC(N)=O > fe2a1d6c749afb70 $$$$ 167819 ROtclserve11150011392D 0 0.00000 0.000001135233 50 53 0 0 0 0 0 0 0 0 1 V2000 9.8176 1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8867 0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7822 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5912 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5047 2.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3138 2.7246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.6093 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8002 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8867 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2158 2.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5264 3.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1757 0.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8651 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 0.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -3.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 6 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 20 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 167819 > FC1=CC=C(C=C1)N2C(=O)OC3(CCN(CCCC(=O)C4=CC=CS4)CC3)C2=O > f46fb7cf106ef435 $$$$ 167820 ROtclserve11150011392D 0 0.00000 0.000001135246 58 61 0 0 0 0 0 0 0 0 1 V2000 10.2788 1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 0.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2788 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 0.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5388 -0.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2614 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0704 1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9659 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0523 2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2433 2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.0360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8684 1.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0872 2.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6891 1.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0913 0.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0404 -0.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3262 0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6368 0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4675 2.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9875 3.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6769 2.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -1.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -1.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -1.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.7681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 19 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 167820 > CN1[CH](NC(=O)C12CCN(CCCC(=O)C3=CC=CC=C3)CC2)C4=CC=CC=C4 > 26e88aeb42e74552 $$$$ 167821 ROtclserve11150011392D 0 0.00000 0.000001135262 49 52 0 0 0 0 0 0 0 0 1 V2000 7.2788 1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6885 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7749 2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9659 2.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0704 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2614 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0523 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4363 1.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2549 2.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9406 2.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6368 0.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3262 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9875 3.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6769 2.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 6 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 167821 > COC1=CC=C(C=C1)N2C(=O)OC3(CCN(CC3)CC4=CC=CC=C4)C2=O > 2577bcd1a3ce8216 $$$$ 167822 ROtclserve11150011392D 0 0.00000 0.000001135275 31 32 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -2.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -2.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -2.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -0.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 167822 > 1563-66-2 > CNC(=O)OC1=C2OC(C)(C)CC2=CC=C1 > 2cd86ae94677cdb9 $$$$ 167823 ROtclserve11150011392D 0 0.00000 0.000001135277 37 39 0 0 0 0 0 0 0 0 2 V2000 8.7038 2.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0128 1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9250 -0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.5605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7045 -2.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9727 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9250 1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0128 -0.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 1.2949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7729 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7729 -0.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 -0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5076 -0.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -0.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 1.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 -1.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -2.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5076 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 2.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1373 1.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2744 2.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4084 2.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 167823 > CN1C(=O)OC2(CCN(CC2)CC3=CC=C(O3)[N+]([O-])=O)C1=O > 62184e46d600b61e $$$$ 167824 ROtclserve11150011392D 0 0.00000 0.00000123761 999-99-9 26 29 0 0 0 0 0 0 0 0 3 V2000 2.8660 0.0000 0.0000 P 0 4 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7545 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1610 1.8148 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.5983 -0.0866 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.0053 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5983 -0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 -1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.4134 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.4644 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -1.9134 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.5983 -0.0860 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.7323 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4644 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 1.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 1.3058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0013 1.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 2.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 9 3 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 3 0 0 0 0 12 19 3 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 21 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M CHG 5 9 1 10 2 16 -1 18 1 19 1 M RAD 1 1 2 M END > 167824 > 999-99-9 > F[P](F)(F)(F)(F)F.[O+]#C[Fe++]1234(C#[O+])(C#[O+])[C-]5CC=CC1=C2C3=C45 > 69b0893872afa9b3 $$$$ 167825 ROtclserve11150011392D 0 0.00000 0.000001135300 61 64 0 0 0 0 0 0 0 0 1 V2000 6.2619 -1.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -5.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -4.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -3.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 4.0284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 5.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 3.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 4.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 3.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 5.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -5.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -5.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -5.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -3.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -4.7329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 1.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 3.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 2.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 2.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2275 3.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7308 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6489 5.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0637 5.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 0.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 0.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 1.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 15 31 1 0 0 0 0 31 32 1 0 0 0 0 21 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 167825 > CCC(=O)N1C(=O)N(C2CCN(CCCS(=O)(=O)C3=CC=CC=C3)CC2)C4=CC=CC=C14 > df1cfb41830ffbea $$$$ 167826 ROtclserve11150011392D 0 0.00000 0.000001135301 47 49 0 0 0 0 0 0 0 0 1 V2000 9.2788 3.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 2.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3479 2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3479 0.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7123 2.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8494 3.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9834 3.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 1.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 0.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 2.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 1.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 0.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 0.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 0.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 2.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 3.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 3.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 2.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 12 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 167826 > CN1C(=O)OC2(CCN(CCCS(=O)(=O)C3=CC=C(F)C=C3)CC2)C1=O > 47712de972f7b34e $$$$ 167827 ROtclserve11150011392D 0 0.00000 0.000001135314 66 70 0 0 0 0 0 0 0 0 1 V2000 10.2788 -1.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 -0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 0.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2788 2.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9479 3.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6389 4.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6607 4.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9916 3.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3006 2.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.6374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -2.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -4.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -4.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1554 1.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6677 1.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0404 -0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5544 3.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0537 4.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4691 4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 3.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8858 2.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -0.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -0.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -2.6559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -3.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -3.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -4.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -4.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 -4.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -4.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -3.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 22 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 24 31 2 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 18 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 167827 > CC1(C)CC2=C(O1)C(=CC=C2)C(=O)CCCN3CCC4(CC3)N(CNC4=O)C5=CC=CC=C5 > f5405505bd7333a2 $$$$ 167828 ROtclserve11150011392D 0 0.00000 0.000001135325 53 56 0 0 0 0 0 0 0 0 1 V2000 10.2788 1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2433 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0523 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9659 2.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7749 2.7246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.0704 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2614 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6769 2.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9875 3.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6368 0.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3262 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 0.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 6 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 20 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 167828 > FC1=CC=C(C=C1)N2C(=O)OC3(CCN(CCCC(=O)C4=CC=CC=C4)CC3)C2=O > baa322a05da0d169 $$$$ 167829 ROtclserve11150011392D 0 0.00000 0.000001135332 54 57 0 0 0 0 0 0 0 0 1 V2000 9.8176 1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2273 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3138 2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5047 2.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6093 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8002 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8867 0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5912 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7822 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8867 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.6676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9751 1.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7937 2.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4795 2.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1757 0.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8651 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5264 3.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2158 2.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 0.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 6 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 21 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 167829 > COC1=CC=C(C=C1)N2C(=O)OC3(CCN(CCCC(=O)C4=CC=CS4)CC3)C2=O > 95af91b19db4dc8e $$$$ 167830 ROtclserve11150011392D 0 0.00000 0.000001135357 57 60 0 0 0 0 0 0 0 0 1 V2000 10.2788 1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5878 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6885 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7749 2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9659 2.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0704 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2614 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0523 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2433 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4363 1.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 2.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9406 2.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6368 0.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3262 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9875 3.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6769 2.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 0.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6077 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 6 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 21 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 167830 > COC1=CC=C(C=C1)N2C(=O)OC3(CCN(CCCC(=O)C4=CC=CC=C4)CC3)C2=O > da92c1248257731d $$$$ 167831 ROtclserve11150011392D 0 0.00000 0.00000123768 999-99-9 52 53 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4776 -0.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5117 -0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7364 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2528 -1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4685 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2364 1.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9600 -2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2869 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3004 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4907 3.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7273 2.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7011 -2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0281 -2.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5592 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3567 4.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4082 -3.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7352 -3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4764 -4.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1217 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8517 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8841 2.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9658 2.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6887 1.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5219 -2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3156 -1.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2329 -0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6693 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0884 0.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8917 0.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1859 4.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9478 3.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1505 1.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7713 2.6767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9384 4.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0935 4.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8775 -4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3159 -4.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0753 -4.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 22 26 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 167831 > 999-99-9 > CN1C(=O)CC(CC1=O)C(=O)OC2CN3CCC2CC3.OC(=O)C=CC(O)=O > 53ebf7854e428b13 $$$$ 167832 ROtclserve11150011392D 0 0.00000 0.000001135384 49 52 0 0 0 0 0 0 0 0 1 V2000 7.2788 2.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 1.3457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2614 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3659 -0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2795 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0885 0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9840 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0704 1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 -0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 -1.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2831 1.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8643 -0.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3443 -1.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6549 -0.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4856 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0056 2.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 17 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 167832 > O=C1CC2(CCN(CC2)CC3=CC=CC=C3)C(=O)N1NC4=CC=CC=C4 > b8dcf24afc601fa0 $$$$ 167833 ROtclserve11150011392D 0 0.00000 0.000001135395 34 36 0 0 0 0 0 0 0 0 1 V2000 4.2788 0.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 0.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 1.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8867 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 1.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 -0.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 -0.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -2.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -2.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 6 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167833 > O=C1CC2(CCCCC2)C(=O)N1N3CCOC3=O > 0c35ead870dda871 $$$$ 167834 ROtclserve11150011392D 0 0.00000 0.000001135405 43 44 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 3 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > 167834 > CN1CCC(CC1)OC(=O)[CH](O)C2CCCCC2 > f4b0995998bbe719 $$$$ 167835 ROtclserve11150011392D 0 0.00000 0.000001135421 39 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 167835 > CN(C)CCOC(=O)[CH](O)C1CCCCC1 > d3d1897a7e074ad3 $$$$ 167836 ROtclserve11150011392D 0 0.00000 0.000001135422 26 28 0 0 0 0 0 0 0 0 1 V2000 5.0981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 1.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 2.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167836 > 18998-15-7 > O=C(C1CC1)[CH]2O[CH]2C3=CC=CC=C3 > e6d575fc25c90ce7 $$$$ 167837 ROtclserve11150011392D 0 0.00000 0.000001135447 45 48 0 0 0 0 0 0 0 0 1 V2000 5.6622 -0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -3.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9769 1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8651 3.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0677 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8089 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -2.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 0.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -0.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 -0.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9025 -0.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 1.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6944 3.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4468 3.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 4.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2073 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 1.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 1.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6590 1.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2797 1.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5968 -0.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4002 0.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -1.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 -1.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -2.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -2.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 167837 > O=C1OCC(=C1C2=CC=CC=C2)CN3CC4CCC(CC4)C3 > 9a62a1a68318b13d $$$$ 167838 ROtclserve11150011392D 0 0.00000 0.000001135455 43 45 0 0 0 0 0 0 0 0 1 V2000 4.2788 0.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8272 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4140 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -2.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 1.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 0.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 2.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 2.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3963 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7155 2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9600 0.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8219 1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7674 0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 -0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5929 -0.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 6 13 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 167838 > O=C1CC2(CCCCC2)C(=O)N1N3CCCCCC3 > e27db88a0d1e8852 $$$$ 167839 ROtclserve11150011392D 0 0.00000 0.000001135467 58 60 0 0 0 0 0 0 0 0 1 V2000 2.5000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 -0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 0.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 3 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 17 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 167839 > CN1CCC(CC1)OC(=O)C(O)(C(=O)OC2CCN(C)CC2)C3=CC=CC=C3 > 52bf240c4db35fff $$$$ 167840 ROtclserve11150011392D 0 0.00000 0.000001135492 42 44 0 0 0 0 0 0 0 0 1 V2000 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 3 0 0 0 0 5 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 8 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 167840 > O=C1NC(=O)[CH](C#N)C2(CCN(CC2)CC3=CC=CC=C3)[CH]1C#N > 0598edd3c6920d91 $$$$ 167841 ROtclserve11150011392D 0 0.00000 0.000001135514 46 49 0 0 0 0 0 0 0 0 1 V2000 7.2788 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 2.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2989 2.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8867 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2989 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 -1.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3475 1.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3475 1.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 0.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8359 0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 0.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 1.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 16 25 1 0 0 0 0 6 7 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 167841 > O=C1CC2(CCN(CC2)CC3=CC=CC=C3)C(=O)N1N4CCOC4=O > 60f17be03dcc5353 $$$$ 167842 ROtclserve11150011392D 0 0.00000 0.000001135531 42 43 0 0 0 0 0 0 0 0 1 V2000 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 167842 > CN1CCC(CC1)OC(=O)[C](C)(O)C#CC2=CC=CC=C2 > 1239a69255690aa1 $$$$ 167843 ROtclserve11150011392D 0 0.00000 0.00000123780 10111-14-5 80 86 0 0 0 0 0 0 0 0 1 V2000 4.9109 1.9397 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 2.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 3.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 1.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 4.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 3.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 4.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9091 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 -1.9396 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 -2.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 -3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 -3.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2599 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -4.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 -4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -3.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2302 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 -1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 -4.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 -2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 1.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 3.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 2.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 3.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 4.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 4.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 3.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 1.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 0.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 3.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 5.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 2.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 2.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -1.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -2.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8659 -3.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 -3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 -0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -3.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -4.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6966 -4.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 -3.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6609 -1.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -3.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -5.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1074 -2.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -2.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 38 43 2 0 0 0 0 40 44 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 1 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 M END > 167843 > 10111-14-5 > C1=CC=C(C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=C(C=C4)P(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7 > 6c77523ee463825f $$$$ 167844 ROtclserve11150011392D 0 0.00000 0.000001135556 50 51 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.4264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 0.9264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1851 1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5973 1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 1.2628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 2.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9073 2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0957 2.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4712 -0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 0.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 -0.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6198 -0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 5 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 2 20 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 167844 > CCN(CC)CCC(=O)O[CH](C1=CC=CC=C1)[C]2(O)CCSC2 > 9898576bdedff97a $$$$ 167845 ROtclserve11150011392D 0 0.00000 0.000001135571 39 40 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 1.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 2.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 3.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 1.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 167845 > 40117-92-8 > OC(=O)CC1(CCN(CC1)CC2=CC=CC=C2)C(O)=O > d10baac25235b4f5 $$$$ 167846 ROtclserve11150011392D 0 0.00000 0.000001135582 53 54 0 0 0 0 0 0 0 0 1 V2000 4.0000 -1.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.4641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 3.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 3.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 4.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 5.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 4.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -3.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -3.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -1.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -4.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -3.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -3.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -4.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -3.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -3.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 5 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 20 24 1 0 0 0 0 2 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 167846 > CCN(CC)CCC(=O)O[CH](C1=CC=CC=C1)C2(O)CCSCC2 > b46c288de145c7e4 $$$$ 167847 ROtclserve11150011392D 0 0.00000 0.000001135592 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 167847 > CN1CCC(CC1)OC(=O)C2CC(=O)NC(=O)C2 > bae6d5dec45b8355 $$$$ 167848 ROtclserve11150011392D 0 0.00000 0.000001135604 37 39 0 0 0 0 0 0 0 0 1 V2000 4.2788 1.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 0.5905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2795 -1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0885 -0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9840 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0704 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -1.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -1.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 -1.1752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 -1.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6549 -0.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4856 0.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 1.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -1.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 167848 > 61588-93-0 > O=C1CC2(CCCCC2)C(=O)N1NC3=CC=CC=C3 > d622ce119d171b7a $$$$ 167849 ROtclserve11150011392D 0 0.00000 0.000001135611 60 62 0 0 0 0 0 0 0 0 1 V2000 4.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 3 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 1 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 167849 > CC#C[C](O)(C(=O)OC1CCN(CCCC(=O)C2=CC=CC=C2)CC1)C3=CC=CC=C3 > 63046d1423e94bc1 $$$$ 167850 ROtclserve11150011392D 0 0.00000 0.000001135636 34 35 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 4 17 2 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 19 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 10 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 20 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 M END > 167850 > 5219-84-1 > ClC1=C(Cl)C=C(C=C1)S(=O)(=O)NC(=O)NS(=O)(=O)C2=CC(=C(Cl)C=C2)Cl > 18381c347dad69ee $$$$ 167851 ROtclserve11150011392D 0 0.00000 0.000001135660 50 52 0 0 0 0 0 0 0 0 1 V2000 9.2788 0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.4264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2570 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4480 1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -0.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4704 -0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3218 -0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8770 0.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 1.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7580 2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9464 2.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 2.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -2.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -3.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 -2.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 -0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 1.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 1.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 167851 > OC1(CCCC1)[CH](C(=O)OCCN2CCCC2)C3=CC=CC=C3 > ccccb595e7dd713f $$$$ 167852 ROtclserve11150011392D 0 0.00000 0.000001135666 44 46 0 0 0 0 0 0 0 0 1 V2000 5.2788 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.1420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2788 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 -2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0056 -2.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6368 -1.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 -1.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -2.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 -2.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 167852 > CN1CCC2(CC1)[CH](C(=O)N(CC=C)C2=O)C3=CC=CC=C3 > b05da9d3d15709f3 $$$$ 167853 ROtclserve11150011392D 0 0.00000 0.000001135689 39 42 0 0 0 0 0 0 0 0 1 V2000 10.5381 -2.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0414 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4517 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2145 0.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 0.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5321 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9803 2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0154 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2495 0.8767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0473 -1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9704 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8683 -0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 1.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -0.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -0.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5621 2.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1691 3.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 3.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4336 2.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 1.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -1.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0638 -2.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 167853 > O=C1C[CH]2CC[CH](C1)N2C[CH]3COC4=C(O3)C=CC=C4 > 387afcc4ec00c72a $$$$ 167854 ROtclserve11150011392D 0 0.00000 0.000001135702 49 51 0 0 0 0 0 0 0 0 1 V2000 5.2788 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.1420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2788 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9840 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 -2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -2.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5504 -1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7318 -1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6244 -2.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4171 -2.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 -1.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -2.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 -2.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 167854 > CCCCN1C(=O)[CH](C2=CC=CC=C2)C3(CCN(C)CC3)C1=O > 985773d80c5d0d8f $$$$ 167855 ROtclserve11150011392D 0 0.00000 0.000001135727 42 44 0 0 0 0 0 0 0 0 1 V2000 5.2788 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2788 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 -0.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -2.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 -2.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 167855 > CN1CCC2(CC1)[CH](C(=O)N(CC#C)C2=O)C3=CC=CC=C3 > 8e636a214f368c1d $$$$ 167856 ROtclserve11150011392D 0 0.00000 0.000001135745 57 59 0 0 0 0 0 0 0 0 1 V2000 5.2788 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.4035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2788 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 3.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 3.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 -1.6744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7930 -1.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9840 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7749 -3.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9659 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 3.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 -0.6559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 -0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -1.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 -2.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4286 -2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2946 -2.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1574 -1.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 -0.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6373 -0.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4105 -3.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2765 -3.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1393 -2.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6941 -3.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 12 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 167856 > CCN(CC)CCN1C(=O)[CH](C2=CC=CC=C2)C3(CCN(C)CC3)C1=O > 5417f58f02a64600 $$$$ 167857 ROtclserve11150011392D 0 0.00000 0.000001135770 56 60 0 0 0 0 0 0 0 0 1 V2000 5.2788 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2788 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -1.6321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3743 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3307 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1614 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0531 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8598 -2.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7749 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8833 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0765 -0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1065 -2.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -2.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 -2.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1978 -2.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 0.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 -0.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7926 -3.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2751 -2.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4506 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1437 0.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 1 0 0 0 0 18 23 1 0 0 0 0 12 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 167857 > CN1CCC2(CC1)[CH](C(=O)N(C[CH]3COC4=C(O3)C=CC=C4)C2=O)C5=CC=CC=C5 > d7575d3b0acdeb75 $$$$ 167858 ROtclserve11150011392D 0 0.00000 0.000001135790 30 32 0 0 0 0 0 0 0 0 1 V2000 4.3369 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 0.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -0.6392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9706 -1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1467 -2.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 -1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -0.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -1.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 2.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 3.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 3.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 2.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 0.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 -3.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 -3.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -1.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 -2.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -2.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 -1.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -0.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 167858 > 35193-93-2 > O=C1C[CH]2CC[CH](C1)N2C3=CC=CC=C3 > 5242dcfec97ab94e $$$$ 167859 ROtclserve11150011392D 0 0.00000 0.000001135792 52 54 0 0 0 0 0 0 0 0 1 V2000 2.2588 2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.8191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7247 0.9531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4659 -0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 2.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5476 2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 4.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9483 -1.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -3.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -4.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -4.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 2.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 1.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 2.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 0.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 3.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 3.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1389 1.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 2.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 0.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 2.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 4.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 3.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9267 4.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 4.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -3.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4109 -2.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9725 -1.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -1.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 -2.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -2.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -3.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -3.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -4.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 -4.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -4.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 -3.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -2.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 167859 > CC[CH]1[CH](OC(=O)[C](O)(C#CC)C2CCCC2)C3CCN1CC3 > caad4d2589e34afb $$$$ 167860 ROtclserve11150011392D 0 0.00000 0.000001135806 41 42 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 3 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 167860 > 20466-08-4 > CCOC(=O)C(C#N)=C1CCN(CC1)CC2=CC=CC=C2 > aa1686b27802f2db $$$$ 167861 ROtclserve11150011392D 0 0.00000 0.000001135813 23 24 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.8776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.7437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 1.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 2.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 2.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 0.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 0.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 1 1 9 -1 M END > 167861 > 20443-39-4 > CN1C(=NC2=C1C=CC(=C2)[N+]([O-])=O)CCl > 75e99a6473cefacc $$$$ 167862 ROtclserve11150011392D 0 0.00000 0.000001135818 46 47 0 0 0 0 0 0 0 0 1 V2000 5.0981 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 2.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -2.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -3.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -1.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -3.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -2.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 2.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 4.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 2.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > 167862 > CN1CCC(CC1)OC(=O)[CH]2[CH](C=C(C)C)C2(C)C > 95c546befb47a151 $$$$ 167863 ROtclserve11150011392D 0 0.00000 0.000001135838 38 39 0 0 0 0 0 0 0 0 1 V2000 2.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 167863 > CCOC(=O)N1CCC(CC1)=C(C#N)C2=CC=CC=C2 > 25d1b5ea6906de3e $$$$ 167864 ROtclserve11150011392D 0 0.00000 0.000001135851 45 47 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 167864 > CN1CCC(CC1)OC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3 > 455921a302cd1ffc $$$$ 167865 ROtclserve11150011392D 0 0.00000 0.000001135862 38 40 0 0 0 0 0 0 0 0 1 V2000 6.4709 2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 1.8255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -0.1231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9135 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 0.8429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5722 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9305 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1534 -1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 3.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1609 3.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 0.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -1.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 -1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 0.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1837 0.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5938 1.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2682 -1.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7717 -1.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5956 -1.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 167865 > CN1[CH]2CCC[CH]1CC(O)(C2)C3=CC=CC=C3 > 1aaf2834289d1031 $$$$ 167866 ROtclserve11150011392D 0 0.00000 0.000001135877 47 50 0 0 0 0 0 0 0 0 1 V2000 5.2788 -2.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.3130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2788 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 2.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -1.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9659 -2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0523 -3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2433 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 1.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 -0.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6368 -1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 -3.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -3.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 -2.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -1.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 12 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 167866 > CN1CCC2(CC1)[CH](C(=O)N(C3=CC=CC=C3)C2=O)C4=CC=CC=C4 > 85cec2fb4ecbe095 $$$$ 167867 ROtclserve11150011392D 0 0.00000 0.000001135888 42 44 0 0 0 0 0 0 0 0 1 V2000 5.2788 0.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -0.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2285 -0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4140 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8272 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1693 1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 -1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 -2.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8205 -0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5929 -0.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2587 -0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7674 0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9600 0.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8219 1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3963 2.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7155 2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 2.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 2.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 1.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 0.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 5 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 6 13 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 167867 > O=C1CC2(CCNCC2)C(=O)N1N3CCCCCC3 > 39ea1a3aef45f969 $$$$ 167868 ROtclserve11150011392D 0 0.00000 0.00000123805 999-99-9 86 93 0 0 0 0 0 0 0 0 1 V2000 4.9709 -1.9848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 -2.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -1.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -3.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -3.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -3.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 -4.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -4.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 -3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4632 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -4.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7115 -3.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.9848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.4632 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 2.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 1.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 3.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 3.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 3.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 4.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 4.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7115 3.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 -1.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 -3.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -2.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -3.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 -1.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -0.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -3.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 -5.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -4.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9673 -4.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 -1.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 -0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -2.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -5.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 -3.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 1.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9914 3.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 2.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 1.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 3.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 3.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 0.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 5.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 4.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 1.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9673 4.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 2.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 5.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 3.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 17 26 2 0 0 0 0 19 27 2 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 38 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 2 0 0 0 0 42 47 2 0 0 0 0 44 48 2 0 0 0 0 16 23 1 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 25 30 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 1 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 M END > 167868 > 999-99-9 > C1=CC=C(C=C1)P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=C5C=CC=CC5=C(C=C4)P(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8 > 4977be574b31b6a0 $$$$ 167869 ROtclserve11150011392D 0 0.00000 0.000001135900 49 51 0 0 0 0 0 0 0 0 1 V2000 2.5000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 3 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 167869 > 92957-19-2 > CN1CCC(CC1)OC(=O)[C](O)(C#CC2=CC=CC=C2)C3=CC=CC=C3 > 722397543dc17ccc $$$$ 167870 ROtclserve11150011392D 0 0.00000 0.000001135919 28 28 0 0 0 0 0 0 0 0 1 V2000 4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 167870 > CN1CCC=C(C1)C(C)(C)O > 20f1fbf4d58f13d9 $$$$ 167871 ROtclserve11150011392D 0 0.00000 0.000001135934 60 62 0 0 0 0 0 0 0 0 1 V2000 7.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -2.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 -3.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 -2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 -4.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3496 -4.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 -4.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 -4.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5693 -3.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5693 -3.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 -2.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 -2.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 14 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 22 29 2 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 167871 > CN(C)CCCOC(=O)[C](O)(CC1=CC=CC=C1)C2=CC=CC3=C2OC(C)(C)C3 > 123a71f0c3fd4f71 $$$$ 167872 ROtclserve11150011392D 0 0.00000 0.000001135949 56 59 0 0 0 0 0 0 0 0 1 V2000 6.2619 -3.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -5.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.4954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 5.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4312 6.6110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -6.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -5.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 -4.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -1.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 3.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 1.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 1.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 4.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 5.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 5.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 3.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -1.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 0.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 21 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 167872 > 1814-13-7 > OCN1C(=O)N(C2CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C4=CC=CC=C14 > 7e65a05d201e009a $$$$ 167873 ROtclserve11150011392D 0 0.00000 0.000001135950 53 56 0 0 0 0 0 0 0 0 1 V2000 6.2619 -2.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.5935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.8676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 3.1810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 4.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 2.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 3.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 3.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 4.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -0.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 0.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 3.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 3.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 1.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 2.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 2.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2275 2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7308 3.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6489 5.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0637 4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 0.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 1.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 17 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 167873 > O=C1NC2=CC=CC=C2N1C3CCN(CCCS(=O)(=O)C4=CC=CC=C4)CC3 > 7501335203b82341 $$$$ 167874 ROtclserve11150011392D 0 0.00000 0.00000123811 999-99-9 42 54 0 0 0 0 0 0 0 0 3 V2000 4.8312 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -2.6339 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.0052 -0.6644 0.0000 Mo 0 4 0 0 0 0 0 0 0 0 0 0 5.9116 -0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -1.1644 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 6.0052 -0.6644 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.5052 0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 -2.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9078 -0.3294 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.1733 -0.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 0.7017 0.0000 Mo 0 4 0 0 0 0 0 0 0 0 0 0 6.2127 0.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 0.4428 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.3467 -0.0065 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 5.6060 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 -1.2677 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.1229 2.6339 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.7073 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -0.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4682 0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 0.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 1.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -1.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 0.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -1.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 3 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 3 0 0 0 0 19 28 3 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 6 14 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 31 32 2 0 0 0 0 9 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 22 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 M CHG 4 2 1 12 1 27 1 28 1 M RAD 6 3 2 7 2 8 2 14 2 20 2 21 2 M END > 167874 > 999-99-9 > O=C1[Mo]2345(C#[O+])(C#[O+])(C6C2=C3[C]47=CC=CC=[C]567)C(=O)[Mo]189%10%11(C#[O+])(C#[O+])C%12C8=C9[C]%10%13=CC=CC=[C]%11%12%13 > 11be481595d024bb $$$$ 167875 ROtclserve11150011392D 0 0.00000 0.000001135960 45 46 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 -2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -3.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3045 -3.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1706 -3.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 -2.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1706 -1.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3045 -1.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 167875 > CCN(CC)CCC(=O)C1=CC=CC2=C1OC(C)(C)C2 > 660cfc6573719779 $$$$ 167876 ROtclserve11150011392D 0 0.00000 0.000001135975 46 47 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > 167876 > O[CH](C1CCCCC1)C(=O)OCCN2CCCCC2 > a343abf93046547a $$$$ 167877 ROtclserve11150011392D 0 0.00000 0.000001135982 41 42 0 0 0 0 0 0 0 0 1 V2000 8.7788 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 1.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2928 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 167877 > CC(C)C1=C(OCCN2CC=CC2)C=C(C)C=C1 > f34adc86081c7066 $$$$ 167878 ROtclserve11150011392D 0 0.00000 0.000001135991 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 2 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 167878 > COC1=C(OC)C=C(OC(C)=O)C(=C1)O > d6486093dc25b633 $$$$ 167879 ROtclserve11150011392D 0 0.00000 0.000001135997 36 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.2445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 0.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7919 1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 2.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 3.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 167879 > CCOC(=O)N(C(=S)NC1=CC=CC=C1)C2=NC(=CS2)C > c9796c1efab7be2a $$$$ 167880 ROtclserve11150011392D 0 0.00000 0.000001135999 20 21 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -3.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 167880 > S=C(NC1=NC=CS1)NC2=NC=CS2 > 17c00bc9a212cd6a $$$$ 167881 ROtclserve11150011392D 0 0.00000 0.000001136003 15 16 0 0 0 0 0 0 0 0 1 V2000 4.9889 1.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7498 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 167881 > 42242-06-8 > NC1=C2C=CC=NC2=NS1 > 932aa4fc00fe4600 $$$$ 167882 ROtclserve11150011392D 0 0.00000 0.000001136004 58 62 0 0 0 0 0 0 0 0 1 V2000 8.0470 0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.0989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4739 -0.5989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 -0.0989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 0.9011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7139 1.4357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5838 1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.5421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8079 3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -0.7660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6718 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7722 -0.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1051 -0.6428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7194 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 -1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2974 -2.4219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2667 -2.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4654 -4.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8814 -3.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4855 0.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4855 1.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 1.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 -0.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 0.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 1.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 2.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 1.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 3.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 2.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 3.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 3.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -0.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 1.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 1.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7620 0.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3512 -0.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0415 -2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0076 -3.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 2 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 19 26 2 0 0 0 0 27 28 3 0 0 0 0 25 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 167882 > C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC5=C[CH](C#N)C(=O)N[C]45O > bc5ae86c7e2696d8 $$$$ 167883 ROtclserve11150011392D 0 0.00000 0.000001136005 53 57 0 0 0 0 0 0 0 0 1 V2000 5.9496 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 0.9291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9662 0.8260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5297 -0.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1312 -0.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6992 -1.9441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6938 -1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -3.9893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9228 -3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -2.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -4.9009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -0.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 2.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 3.9009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 2.4009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 3.9009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 1.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 0.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -0.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -2.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 -1.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -1.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -2.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -3.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -4.4919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -4.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -4.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -3.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -2.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 0.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -0.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -1.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -1.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -0.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -0.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 2.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 4.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 3.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 3.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 167883 > C[C]12CC[CH](Cl)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC5=C4N=C(N)N=C5 > 836d4e6fd0f9fb0c $$$$ 167884 ROtclserve11150011392D 0 0.00000 0.000001136009 23 23 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167884 > 7158-91-0 > COC1=CC(=C(C=C1OC)[N+]([O-])=O)O > 27d5238d11bd5590 $$$$ 167885 ROtclserve11150011392D 0 0.00000 0.000001136011 18 19 0 0 0 0 0 0 0 0 2 V2000 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167885 > 7107-10-0 > OC1=CC2=C(OCO2)C=C1[N+]([O-])=O > 0b3ee8717e9b3262 $$$$ 167886 ROtclserve11150011392D 0 0.00000 0.000001136012 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 167886 > 7158-92-1 > CC(=O)NC1=CC2=C(OCO2)C=C1O > 5cb2075e78d3366d $$$$ 167887 ROtclserve11150011392D 0 0.00000 0.000001136014 37 39 0 0 0 0 0 0 0 0 1 V2000 4.4411 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 0.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 2.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 4.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 4.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 1.4604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.3667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 0.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 2.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 2.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 4.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 5.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 5.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8266 3.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -4.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 2 0 0 0 0 3 16 1 0 0 0 0 6 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 167887 > CC1=C(N=C(NC(=S)NC2=CC=CC=C2)S1)C3=CC=CC=C3 > 580653c8377d3352 $$$$ 167888 ROtclserve11150011392D 0 0.00000 0.000001136017 30 32 0 0 0 0 0 0 0 0 1 V2000 6.2619 1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4273 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 167888 > 1849-86-1 > S=C(NC1=CC=CC=C1)NC2=NC3=CC=CC=C3S2 > 0868a12c519150e4 $$$$ 167889 ROtclserve11150011392D 0 0.00000 0.000001136019 48 51 0 0 0 0 0 0 0 0 1 V2000 4.6215 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.9655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -0.0144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 0.7946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 1.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 2.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9671 3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -3.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -4.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -0.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 -1.4661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 1.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 2.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 5.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 4.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 3.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 0.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9905 2.1387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 3.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 3.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -2.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -5.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -2.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 9 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 167889 > CC1=C(N=C(S1)N=C(NC2=CC=CC=C2)NC3=CC=CC=C3)C4=CC=CC=C4 > 86b0a41dcf0d1e34 $$$$ 167890 ROtclserve11150011392D 0 0.00000 0.000001136023 20 20 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 3 11 2 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 167890 > CC1=CC=C(NC(N)=S)N=C1 > b875940e03446955 $$$$ 167891 ROtclserve11150011392D 0 0.00000 0.000001136025 17 17 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 167891 > 80840-19-3 > CC1=CC=CC(=N1)NC#N > 158fe0acc4dbb050 $$$$ 167892 ROtclserve11150011392D 0 0.00000 0.000001136027 37 39 0 0 0 0 0 0 0 0 1 V2000 8.7579 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -0.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -3.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 0.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6931 -0.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3746 0.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 0.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 1.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 3.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 4.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 3.3058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -3.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -4.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -3.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5156 1.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 167892 > CC1=CSC(=N1)NC(NC2=CC=CC=C2)=NC3=NC(=CS3)C > e4e14b00e2cbe4d5 $$$$ 167893 ROtclserve11150011392D 0 0.00000 0.000001136031 36 38 0 0 0 0 0 0 0 0 1 V2000 3.9444 0.0901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 1.1082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -2.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -4.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -4.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -0.7189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 2.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 0.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -5.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -5.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -5.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -3.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 -1.8616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 1.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 4.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 5.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 4.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 1 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 167893 > 4921-87-3 > O=C(NC(=S)NC1=NC(=CS1)C2=CC=CC=C2)C3=CC=CC=C3 > 4bc67e33343a5f71 $$$$ 167894 ROtclserve11150011392D 0 0.00000 0.000001136034 29 30 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 12 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 167894 > 31430-37-2 > BrC1=CC=C(NC(=S)NC(=O)C2=CC=CC=C2)N=C1 > 610115031d79ce2f $$$$ 167895 ROtclserve11150011392D 0 0.00000 0.000001136036 31 33 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167895 > 40093-99-0 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C([SeH])N=CN=C23 > 679f70adf519d6b4 $$$$ 167896 ROtclserve11150011392D 0 0.00000 0.000001136061 29 30 0 0 0 0 0 0 0 0 1 V2000 4.0032 -1.9866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0032 -1.9866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3122 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 -1.0355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7431 -0.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -2.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 -2.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 3.7091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.0911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -1.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -1.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -3.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -3.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -3.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 -3.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 1.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 10 14 3 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 167896 > 23192-64-5 > NC1=C(N=CN1[CH]2O[CH](CO)[CH](O)[CH]2O)C#N > 6e4f5bc921049591 $$$$ 167897 ROtclserve11150011392D 0 0.00000 0.000001136086 33 35 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4025 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 167897 > 6736-58-9 > NC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=CC=N1 > 891a16161d018480 $$$$ 167898 ROtclserve11150011392D 0 0.00000 0.000001136111 19 19 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 13 2 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 15 17 1 0 0 0 0 4 5 2 0 0 0 0 11 12 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 M CHG 4 4 1 5 -1 11 1 12 -1 M END > 167898 > ClC1=CC(=NC(=C1)C(=O)N=[N+]=[N-])C(=O)N=[N+]=[N-] > 5f2aab9f8332960d $$$$ 167899 ROtclserve11150011392D 0 0.00000 0.000001136118 38 40 0 0 0 0 0 0 0 0 1 V2000 5.3122 0.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -0.7373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5745 -1.0446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3825 -0.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 1.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 3.5176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -2.3553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5762 -2.0446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3863 -2.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 -0.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 -0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 -0.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 4.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 2.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 4.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -2.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -2.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 -3.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -3.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 -3.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -4.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 167899 > 55559-52-9 > NC1=C2C(=NC=N1)N(N=C2C(=N)NO)[CH]3O[CH](CO)[CH](O)[CH]3O > 8750c7db63f9b640 $$$$ 167900 ROtclserve11150011392D 0 0.00000 0.000001136143 38 40 0 0 0 0 0 0 0 0 1 V2000 4.6783 0.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 -0.7756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7485 -0.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 3.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -2.0862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 -1.7756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 -2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -3.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -3.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -1.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 3.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 2.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 3.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 3.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -2.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -1.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -2.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -3.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 167900 > 55470-42-3 > NCC1=CN([CH]2O[CH](CO)[CH](O)[CH]2O)C3=NC=NC(=C13)N > 1d1a015d25d3086b $$$$ 167901 ROtclserve11150011392D 0 0.00000 0.000001136168 34 35 0 0 0 0 0 0 0 0 1 V2000 7.0634 2.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 2.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -0.8455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -1.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2852 -1.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5942 -2.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 -2.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -0.8455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 2.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 1.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 0.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 -1.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -3.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1606 -2.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 -3.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2001 -3.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -2.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 -3.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 1.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 0.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 167901 > 71609-15-9 > CN(C)N=NC1=NN(C=C1C(N)=O)[CH]2CCCO2 > 605211c90ed2633c $$$$ 167902 ROtclserve11150011392D 0 0.00000 0.000001136184 40 42 0 0 0 0 0 0 0 0 1 V2000 6.1656 3.4488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7430 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2686 -1.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 -2.6303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5504 -3.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -3.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -2.3196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8065 -1.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6145 -0.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 -2.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -0.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -2.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -4.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 -3.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -4.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 -2.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -1.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -0.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 -3.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 2 0 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 167902 > 61403-48-3 > OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C(C#N)C3=C2N=CN=C3[Se]CC=C > bf260acf4d66bf9e $$$$ 167903 ROtclserve11150011392D 0 0.00000 0.000001136208 26 26 0 0 0 0 0 0 0 0 2 V2000 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 167903 > 6506-86-1 > CCOC(=O)NC1=CC(=C(C(=N1)N)[N+]([O-])=O)Cl > b012dde7a70132cd $$$$ 167904 ROtclserve11150011392D 0 0.00000 0.000001136214 33 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 167904 > 63708-78-1 > CCOC(=O)NC1=CC(=CC(=N1)NC(=O)OCC)Cl > 3fd466f1eedc8e88 $$$$ 167905 ROtclserve11150011392D 0 0.00000 0.000001136235 23 23 0 0 0 0 0 0 0 0 1 V2000 6.0981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 2.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 1.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 167905 > OC[C]1(O)OC[CH](O)[CH](F)[CH]1O > b15302b7cb1e7229 $$$$ 167906 ROtclserve11150011392D 0 0.00000 0.00000123843 29802-63-9 38 37 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5670 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 167906 > 29802-63-9 > NC1CCCCC1.OC(CF)COP(O)(O)=O > d54173255dee7f06 $$$$ 167907 ROtclserve11150011392D 0 0.00000 0.000001136285 18 17 0 0 0 0 0 0 0 0 1 V2000 6.9641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 167907 > O[CH](CCl)COP(O)(O)=O > 9cdb8277353c9280 $$$$ 167908 ROtclserve11150011392D 0 0.00000 0.000001136310 14 13 0 0 0 0 0 0 0 0 1 V2000 3.5000 0.3170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 -0.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 -0.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > 167908 > 73603-14-2 > OP(O)(=O)OCCCl > 275e84b0f068064e $$$$ 167909 ROtclserve11150011392D 0 0.00000 0.000001136335 12 11 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 167909 > O[CH](CF)CCl > c6bd7f5a044b5567 $$$$ 167910 ROtclserve11150011392D 0 0.00000 0.000001136344 26 27 0 0 0 0 0 0 0 0 1 V2000 7.1942 -1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -0.6531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1761 -1.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9709 2.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.0717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5395 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -1.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7606 -1.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 -0.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -1.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 0.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 2.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 2.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 1.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 0.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 0.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.8754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -1.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167910 > C[C]1(O)C[CH]2CCC[CH]1C2 > e0dddef998fec369 $$$$ 167911 ROtclserve11150011392D 0 0.00000 0.000001136348 26 27 0 0 0 0 0 0 0 0 1 V2000 4.9568 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.6211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4836 -0.3789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2247 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7378 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 -0.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 -0.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -1.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 1.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.7204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 167911 > C[C]12CC[CH](C[CH]1CO)C2 > 21afd62576c60918 $$$$ 167912 ROtclserve11150011392D 0 0.00000 0.000001136356 43 45 0 0 0 0 0 0 0 0 1 V2000 10.2521 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 0.6939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0331 2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7697 1.6599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1667 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 -0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6016 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3428 -0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6532 -0.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0916 -0.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8509 -0.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3509 3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4199 2.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1499 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0644 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 0.8331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6380 -1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4365 -0.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1930 0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8137 1.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1308 -0.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9341 -0.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 167912 > CC1=CC=C(C=C1)S(=O)(=O)NN=C2C[CH]3CC[C](C)(C3)C2 > ba83bee3698a3f68 $$$$ 167913 ROtclserve11150011392D 0 0.00000 0.000001136366 34 35 0 0 0 0 0 0 0 0 1 V2000 9.3787 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8787 -0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7448 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -1.1068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0468 0.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.7000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 1.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5690 2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8418 -1.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6887 -1.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9157 -0.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0548 -0.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2817 0.7052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4348 0.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 -2.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -2.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 -0.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7465 1.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 2.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 2.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > 167913 > C[CH]1[CH](C[CH]2C[CH]1C2(C)C)OC(C)=O > 24a5e791ff1c82bc $$$$ 167914 ROtclserve11150011392D 0 0.00000 0.00000123851 999-99-9 71 75 0 0 0 0 0 0 0 0 1 V2000 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9370 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9370 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5534 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6970 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7605 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5476 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6873 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6970 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9370 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8945 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4672 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6356 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3351 3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3427 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4740 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8031 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5629 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5341 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2439 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4962 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6898 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5341 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0936 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2684 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6963 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9472 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6898 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3863 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6784 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1388 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0368 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6430 2.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8732 3.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0272 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9416 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 22 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 167914 > 999-99-9 > COC1=CC2=C(C=CN=C2C=C1)C(O)C3CC4CCN3CC4C=C.CC5C6CC(C=C6)C5C(O)=O > 45cf0b6dde25843c $$$$ 167915 ROtclserve11150011392D 0 0.00000 0.00000123852 999-99-9 69 73 0 0 0 0 0 0 0 0 1 V2000 5.6483 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5214 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5555 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2285 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7803 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0345 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3443 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3143 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7711 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 2.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0681 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2721 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5529 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2325 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3523 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4214 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1322 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9356 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4748 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7155 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1539 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1513 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1944 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8151 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 19 21 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 167915 > 999-99-9 > CC1C2CCC(C2)C1C(O)=O.OC(C3CC4CCN3CC4C=C)C5=C6C=CC=CC6=NC=C5 > e0c4e51a0634eb52 $$$$ 167916 ROtclserve11150011392D 0 0.00000 0.00000123853 26097-15-4 23 25 0 0 0 0 0 0 0 0 1 V2000 3.4755 1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.0658 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 2.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 1.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 0.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 0.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 1.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -0.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 0.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -1.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 167916 > 26097-15-4 > CC1C2CC3C(OC(=O)C13)C2I > cf08e425dd331866 $$$$ 167917 ROtclserve11150011392D 0 0.00000 0.000001136402 38 41 0 0 0 0 0 0 0 0 2 V2000 2.0000 1.2095 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.7095 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 2.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 -2.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 -1.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 -0.4039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4249 -1.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 0.4622 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9822 -2.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 3.3641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 2.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -2.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 -1.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -3.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -1.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -0.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 15 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M CHG 4 1 -1 2 1 20 1 22 -1 M END > 167917 > 76905-82-3 > [O-][N+](=O)C1=C(C2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3[N+]([O-])=O > 6a94ca5f8aaa22a0 $$$$ 167918 ROtclserve11150011392D 0 0.00000 0.000001136407 20 21 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.5173 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3580 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 167918 > [O-][N+](=O)C1=CC=C2C=CC=CC2=C1I > 24c00838bef5374c $$$$ 167919 ROtclserve11150011392D 0 0.00000 0.000001136408 22 23 0 0 0 0 0 0 0 0 2 V2000 4.5981 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3580 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > 167919 > 607-23-8 > NC1=C2C=CC=CC2=CC=C1[N+]([O-])=O > a6c4a1bbeb8ad853 $$$$ 167920 ROtclserve11150011392D 0 0.00000 0.000001136409 40 43 0 0 0 0 0 0 0 0 2 V2000 2.9341 2.5001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9340 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0680 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 167920 > COC1=CC=C2C=CC=CC2=C1C3=C(C=CC4=C3C=CC=C4)[N+]([O-])=O > 3af5a0b98485f94a $$$$ 167921 ROtclserve11150011392D 0 0.00000 0.000001136412 48 51 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -1.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -0.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -1.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 -2.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -0.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 -2.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -3.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -3.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -0.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 15 27 1 0 0 0 0 2 28 2 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 167921 > CC(=O)NC1=C(C2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3NC(C)=O > 277868335f1614a3 $$$$ 167922 ROtclserve11150011392D 0 0.00000 0.00000123859 999-99-9 29 30 0 0 0 0 0 0 0 0 1 V2000 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.5523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 1.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 0.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 167922 > 999-99-9 > COC(=O)C1C2OC(C(Br)C2Br)C1C(=O)OC > 91ab5f2c4d5f3333 $$$$ 167923 ROtclserve11150011392D 0 0.00000 0.00000123860 42392-53-0 30 32 0 0 0 0 0 0 0 0 1 V2000 7.0644 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0644 -1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -2.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5644 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9913 1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 1.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1557 -1.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -2.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8744 -2.8859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1014 -2.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 0.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 2.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 2.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 1.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8653 1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 2.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 2.8859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 167923 > 42392-53-0 > COC(=O)C1C2CC(C3OC23)C1C(=O)OC > 160577d36c890ec3 $$$$ 167924 ROtclserve11150011392D 0 0.00000 0.000001136418 41 44 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 8 23 1 0 0 0 0 15 24 1 0 0 0 0 4 24 2 0 0 0 0 3 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M CHG 1 24 1 M END > 167924 > 40836-01-9 > C1=CC=C(C=C1)C2=CC(=[O+]C(=C2)C3=CC=CC=C3)C4=CC=CC=C4 > 7badc91d3dd20e48 $$$$ 167925 ROtclserve11150011392D 0 0.00000 0.00000123862 999-99-9 29 31 0 0 0 0 0 0 0 0 1 V2000 5.7442 0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -0.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 2.0503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -2.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 1.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 0.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 0.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 0.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 1.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -0.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -1.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -0.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -0.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 1.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -1.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -0.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 1.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 1.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 167925 > 999-99-9 > CC1(C)C2C(Br)C3OC(=O)C(C2C(O)=O)C13 > 82af5b83e7b4ced2 $$$$ 167926 ROtclserve11150011392D 0 0.00000 0.000001136420 26 28 0 0 0 0 0 0 0 0 1 V2000 4.7161 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -0.6165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7161 0.2495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2161 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 1.3494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0389 0.5906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7801 -0.3753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9482 0.3835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4704 2.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -1.2414 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9050 1.0906 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -0.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -1.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 -2.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 1.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.8055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 -0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 0.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > 167926 > C[C]12[CH]3O[CH]([CH](Br)[CH]3Br)[C]1(C)C(=O)OC2=O > 4d38229887ff1e0b $$$$ 167927 ROtclserve11150011392D 0 0.00000 0.00000123864 70831-54-8 28 29 0 0 0 0 0 0 0 0 1 V2000 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.5523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 0.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 167927 > 70831-54-8 > COC(=O)C1C2CC(C(Br)C2Br)C1C(O)=O > 5cd91953f9dd035a $$$$ 167928 ROtclserve11150011392D 0 0.00000 0.00000123865 23514-72-9 46 48 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 24 28 2 0 0 0 0 26 29 2 0 0 0 0 11 14 1 0 0 0 0 18 23 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M CHG 1 14 1 M END > 167928 > 23514-72-9 > Cl[Fe](Cl)(Cl)Cl.C1=CC=C(C=C1)C2=CC(=[O+]C(=C2)C3=CC=CC=C3)C4=CC=CC=C4 > aa9aa883ebf0efa2 $$$$ 167929 ROtclserve11150011392D 0 0.00000 0.00000123866 68300-73-2 24 26 0 0 0 0 0 0 0 0 1 V2000 3.4755 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.9271 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 2.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 2.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 167929 > 68300-73-2 > COC(=O)C1C2OC3C(OC(=O)C13)C2Br > b315de63ce04db61 $$$$ 167931 ROtclserve11150011392D 0 0.00000 0.00000123867 68332-01-4 21 23 0 0 0 0 0 0 0 0 1 V2000 3.4755 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.9271 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167931 > 68332-01-4 > OC(=O)C1C2OC3C(OC(=O)C13)C2Br > 60976f565dbb6949 $$$$ 167932 ROtclserve11150011392D 0 0.00000 0.000001136422 41 45 0 0 0 0 0 0 0 0 1 V2000 3.7849 -4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -2.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9778 -1.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5000 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 -0.3826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7457 -1.4825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0296 -1.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -2.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0686 -1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -2.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6246 -0.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -2.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 3.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 3.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 167932 > 27785-33-7 > O=C1OC(=O)[CH]2[CH]3C=C[CH]([CH]12)C3=C(C4=CC=CC=C4)C5=CC=CC=C5 > c2c3a429d85efc25 $$$$ 167933 ROtclserve11150011392D 0 0.00000 0.000001136434 31 32 0 0 0 0 0 0 0 0 2 V2000 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 1 5 1 M END > 167933 > CC1=CC=[N+](CCC2=CC=CC=C2)C=C1 > def21a42926d751f $$$$ 167934 ROtclserve11150011392D 0 0.00000 0.000001136450 49 51 0 0 0 0 0 0 0 0 1 V2000 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 167934 > 39659-76-2 > COC1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 > 3568f072fb9e9375 $$$$ 167935 ROtclserve11150011392D 0 0.00000 0.00000123871 999-99-9 21 24 0 0 0 0 0 0 0 0 1 V2000 2.8081 1.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 2.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 0.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 0.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 1.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -0.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -2.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167935 > 999-99-9 > O=C1OC2C3CC4C2OC(=O)C4C13 > f788164280dafeaf $$$$ 167936 ROtclserve11150011392D 0 0.00000 0.000001136472 67 69 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4272 1.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4272 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5612 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6952 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8291 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1478 -1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8117 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4373 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7764 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1329 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4015 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -1.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9766 -2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0299 -2.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 -1.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4060 -0.6241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0181 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9631 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9631 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8291 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6952 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5612 2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5612 1.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2881 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2932 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2932 -1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1593 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1593 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0253 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8913 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8913 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0253 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2138 -3.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8191 -3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3429 -0.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9249 -2.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7980 -2.7743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8781 -1.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6968 -3.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4260 -2.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -2.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 -2.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 -0.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0838 0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4466 0.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4262 1.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8291 2.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1812 2.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5612 3.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9412 2.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2581 -1.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -2.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -2.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6223 1.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0253 2.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4283 1.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4283 -0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0253 -0.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 12 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 11 29 1 0 0 0 0 30 31 1 0 0 0 0 29 31 1 0 0 0 0 24 32 1 0 0 0 0 23 33 1 0 0 0 0 9 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > 167936 > COC1=CC2=C(CCN(C)[CH](Cl)CC3=CC=C(OC)C(=C23)OC(=O)C(=O)C4=CC=CC=C4)C=C1.O[Cr](O)(=O)=O > 01fe297050d79bd0 $$$$ 167937 ROtclserve11150011392D 0 0.00000 0.000001136473 35 36 0 0 0 0 0 0 0 0 1 V2000 8.0958 -2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -0.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.6988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1390 -1.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.3012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4659 -1.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.5648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5176 0.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.6647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5135 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -2.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 -2.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6946 -2.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2562 -1.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -0.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -2.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -0.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8460 -0.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 7 2 0 0 0 0 8 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 2 19 2 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 167937 > COC(=O)[CH]1[CH]2CC[C](COC(C)=O)(O2)[CH]1C(O)=O > 779ff5c4b136b573 $$$$ 167938 ROtclserve11150011392D 0 0.00000 0.000001136486 25 26 0 0 0 0 0 0 0 0 1 V2000 6.8710 -1.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.6211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6907 -0.3789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1907 0.4871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6815 1.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9449 2.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -0.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0696 1.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -0.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 1.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 167938 > OC[C]12O[CH](C=C1)[CH]([CH]2C(O)=O)C(O)=O > 18064f09394e9a4a $$$$ 167939 ROtclserve11150011392D 0 0.00000 0.000001136498 38 40 0 0 0 0 0 0 0 0 1 V2000 8.4499 3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5839 3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5617 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 0.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5708 -0.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -0.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8205 2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6525 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3936 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -3.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0316 3.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1867 4.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 3.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0410 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9773 1.8641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 0.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8277 1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2438 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8645 2.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1816 0.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9849 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -3.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -3.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -2.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 167939 > OC(=O)C1=C(C=CC=C1)C(=O)O[CH]2CC3CCC2CC3 > de4f9c2e03198c4e $$$$ 167940 ROtclserve11150011392D 0 0.00000 0.000001136509 37 39 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 167940 > O=C(NCCC1=CC=CC=C1)C2=NC3=C(C=CC=C3)C=C2 > 9554c5c5bf22b663 $$$$ 167941 ROtclserve11150011392D 0 0.00000 0.00000123877 999-99-9 82 90 0 0 0 0 0 0 0 0 1 V2000 5.0000 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0686 -1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -1.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -2.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 -4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0686 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5686 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5686 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3052 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0464 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0686 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5686 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5686 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5686 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8143 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1371 -1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3143 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8783 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5686 4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0686 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5686 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5686 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8425 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6472 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5686 4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0686 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0982 -1.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7394 -2.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8534 -4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 3.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6246 -0.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -2.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -2.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 3.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6854 0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5168 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4486 3.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8786 1.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8786 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8786 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6932 -0.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7039 -2.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1525 -2.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2586 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6886 3.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2586 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2586 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8786 4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4486 1.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 34 42 1 0 0 0 0 35 43 2 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 40 46 2 0 0 0 0 42 47 2 0 0 0 0 44 48 2 0 0 0 0 44 49 1 0 0 0 0 45 50 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 24 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 45 49 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 46 81 1 0 0 0 0 47 82 1 0 0 0 0 M END > 167941 > 999-99-9 > O=C1OC(=O)C2C3C=CC(C12)C3=C(C4=CC=CC=C4)C5=CC=CC=C5.O=C6OC(=O)C7C8C=CC(C67)C8=C(C9=CC=CC=C9)C%10=CC=CC=C%10 > 4744ec7a68e3046e $$$$ 167942 ROtclserve11150011392D 0 0.00000 0.000001136546 35 38 0 0 0 0 0 0 0 0 1 V2000 3.7553 -4.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -3.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -3.2146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7161 -2.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2070 -1.2487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0389 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 -2.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 -2.2146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4704 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9704 4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 4.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9704 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -3.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -2.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -3.6969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -1.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 -0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 -1.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 -3.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -1.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 3.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0073 5.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 5.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 4.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 0.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 167942 > COC1=CC=C(C=C1)C=C2[CH]3C=C[CH]2[CH]4[CH]3C(=O)OC4=O > 8ba7b2f8bdbbd2c2 $$$$ 167943 ROtclserve11150011392D 0 0.00000 0.000001136555 33 37 0 0 0 0 0 0 0 0 1 V2000 4.3185 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 -2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 -0.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 -2.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4535 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 0.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 3.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 0.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -3.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 -2.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4535 -0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 167943 > C1=CC=C(N=C1)C23C(C4=CC=CC=C24)C5=CC=CC=C35 > 4550d681c660f149 $$$$ 167944 ROtclserve11150011392D 0 0.00000 0.000001136560 43 46 0 0 0 0 0 0 0 0 1 V2000 4.9641 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 3.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 3.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 167944 > 23842-83-3 > O[C]1(OC(=CC(=C1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 > f0eedbe66567b4c1 $$$$ 167945 ROtclserve11150011392D 0 0.00000 0.000001136567 34 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 167945 > ClC1=CC=C(C=C1)C(C2=CC=C(Cl)C=C2)C3=CC=CC=N3 > ea4784824a0fb540 $$$$ 167946 ROtclserve11150011392D 0 0.00000 0.000001136584 23 25 0 0 0 0 0 0 0 0 1 V2000 5.7121 -2.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -0.5583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6729 0.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1638 1.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9958 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4272 2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 0.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5518 0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 -0.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3755 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 167946 > NC(=O)N1C(=O)[CH]2[CH]3O[CH](C=C3)[CH]2C1=O > 5e4fbeef5ee014de $$$$ 167947 ROtclserve11150011392D 0 0.00000 0.000001136592 43 46 0 0 0 0 0 0 0 0 1 V2000 2.8660 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -1.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 3.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 0.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 -2.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -0.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -0.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -3.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -3.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -0.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 2 25 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 167947 > CC(=O)NC1=C(C2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3N > 562be45b0671e3a0 $$$$ 167948 ROtclserve11150011392D 0 0.00000 0.000001136597 24 24 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M CHG 2 9 -1 10 1 M END > 167948 > CCC1=C(C=C(C)[N+](=C1)[O-])C(O)=O > 55c39b124d92ec9a $$$$ 167949 ROtclserve11150011392D 0 0.00000 0.000001136607 23 23 0 0 0 0 0 0 0 0 2 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M CHG 4 1 -1 2 1 9 -1 10 1 M END > 167949 > 1131-20-0 > CCC1=C(C=C(C)[N+](=C1)[O-])[N+]([O-])=O > 2b9fb8db26cf885b $$$$ 167950 ROtclserve11150011392D 0 0.00000 0.000001136615 54 55 0 0 0 0 0 0 0 0 1 V2000 11.9996 1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 0.3857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6517 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.3857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7601 -0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9118 -0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9118 -0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2208 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1718 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8240 1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5011 1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3640 2.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4980 2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1643 -0.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9428 1.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1631 1.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2291 -1.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -1.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -2.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -2.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 -1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 0.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3053 -0.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9766 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2762 -1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3634 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7615 0.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9803 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3256 2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4596 2.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3224 1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 10 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 167950 > CC1=CC[CH](CC=NN=CC[CH]2CC=C(C)C2(C)C)C1(C)C > 1dae8eda37c288b7 $$$$ 167951 ROtclserve11150011392D 0 0.00000 0.000001136640 29 31 0 0 0 0 0 0 0 0 1 V2000 4.3709 0.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 1.5778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 1.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 2.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7771 0.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 167951 > 2603-21-6 > O[C]1(CCC2=C1C=CC=C2)C3=CC=NC=C3 > 86ddf49179076298 $$$$ 167952 ROtclserve11150011392D 0 0.00000 0.000001136647 53 57 0 0 0 0 0 0 0 0 1 V2000 5.6049 -2.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2438 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5027 -1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 0.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8813 1.2289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3722 2.3288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6356 3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 1.3628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9453 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 2.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 -0.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -2.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -3.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1015 -1.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9560 -0.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -0.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7524 2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 3.8437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0225 3.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2196 0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7602 1.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 2.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 3.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 2.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 0.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -0.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 4 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 3 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 167952 > O=C(C=C([CH]1[CH]2C[CH](C=C2)[CH]1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 > dadd25bc9832804e $$$$ 167953 ROtclserve11150011392D 0 0.00000 0.000001136656 39 40 0 0 0 0 0 0 0 0 1 V2000 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 4 22 1 0 0 0 0 19 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 167953 > COC1=CC=C(CCN2C=CC(=CC2=O)C(O)=O)C=C1OC > efcbd9f5213885ef $$$$ 167954 ROtclserve11150011392D 0 0.00000 0.00000123890 999-99-9 26 28 0 0 0 0 0 0 0 0 1 V2000 3.4755 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.9271 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 2.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 2.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -0.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 167954 > 999-99-9 > COC(=O)C1C2CC3C(OC(=O)C13)C2Br > cd05442a0c3ac4e6 $$$$ 167955 ROtclserve11150011392D 0 0.00000 0.000001136668 53 53 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > 167955 > 6907-37-5 > O=C1CCCCCCCCCCCCCCCCC1 > f0fe1f8e0ce0e823 $$$$ 167956 ROtclserve11150011392D 0 0.00000 0.000001136674 24 25 0 0 0 0 0 0 0 0 1 V2000 2.7071 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -0.3789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6639 0.6211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1861 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 1.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4319 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -1.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 1.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3460 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 1.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -0.7204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 167956 > 39780-78-4 > NC[CH]1C[CH]2CC[CH]1C2 > b4a7d5e5d85c3f2a $$$$ 167957 ROtclserve11150011392D 0 0.00000 0.00000123893 999-99-9 73 77 0 0 0 0 0 0 0 0 1 V2000 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.5523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 15.0278 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8938 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0278 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1618 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8938 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1618 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6441 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1959 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8938 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7878 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1618 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8513 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6383 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7781 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7878 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0278 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6938 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9852 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6938 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5579 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7264 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4259 3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4335 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 0.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0278 0.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8938 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6537 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6248 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3347 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5870 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7806 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6248 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1844 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3591 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7871 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0379 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3788 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7806 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4771 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7692 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3229 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2296 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1275 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7338 2.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9640 3.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1180 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2730 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0324 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 32 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 26 31 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 32 35 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > 167957 > 999-99-9 > COC1=CC2=C(C=CN=C2C=C1)C(O)C3CC4CCN3CC4C=C.OC(=O)C5C6CC(C(Br)C6Br)C5C(O)=O > 3a6fc9d68625e7c3 $$$$ 167958 ROtclserve11150011392D 0 0.00000 0.000001136682 48 51 0 0 0 0 0 0 0 0 1 V2000 9.3719 -2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 -1.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5476 -0.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 0.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.3581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5686 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 0.6078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8228 1.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7455 -0.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2677 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0044 0.3581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5775 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8363 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2363 -2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7930 -2.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5940 -3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 -2.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -1.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 1.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 2.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 2.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9901 1.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0818 2.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 2.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 0.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7861 -1.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5855 1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6546 1.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3845 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3654 -1.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1688 -1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4276 -0.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0484 0.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 -1.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 -2.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6265 -2.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 167958 > CC1(C)[CH]2CC[CH](C2)C1=NN=C3[CH]4CC[CH](C4)C3(C)C > 75aae51f24687e72 $$$$ 167959 ROtclserve11150011392D 0 0.00000 0.000001136685 31 33 0 0 0 0 0 0 0 0 1 V2000 7.1962 -1.2673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 1 2 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 167959 > BrC1=C2C=CC=CC2=CC=C1N=CC3=CC=CC=C3 > c7f32bbbbf3b2284 $$$$ 167960 ROtclserve11150011392D 0 0.00000 0.00000123896 19686-53-4 29 30 0 0 0 0 0 0 0 0 1 V2000 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.5523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 1.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 0.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 167960 > 19686-53-4 > COC(=O)C1C2OC(C(Br)C2Br)C1C(=O)OC > 91ab5f2c4d5f3333 $$$$ 167961 ROtclserve11150011392D 0 0.00000 0.000001136686 21 22 0 0 0 0 0 0 0 0 1 V2000 5.8550 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 167961 > 23893-84-7 > Br[CH]1C[CH]2[CH](C[CH]1Br)C(=O)OC2=O > a22482fa08a7d935 $$$$ 167962 ROtclserve11150011392D 0 0.00000 0.00000123898 999-99-9 24 26 0 0 0 0 0 0 0 0 1 V2000 3.4755 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.9271 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 2.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 2.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 167962 > 999-99-9 > COC(=O)C1C2OC3C(OC(=O)C13)C2Br > b315de63ce04db61 $$$$ 167963 ROtclserve11150011392D 0 0.00000 0.00000123899 10035-20-8 20 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -0.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -0.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 2.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9050 1.0906 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -1.2414 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 0.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 -0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 167963 > 10035-20-8 > BrC1C(Br)C2OC1C3C2C(=O)OC3=O > bfd66e4e6bb49435 $$$$ 167964 ROtclserve11150011392D 0 0.00000 0.000001136704 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 167964 > 22274-24-4 > Cl[CH]1C[CH]2[CH](C[CH]1Cl)C(=O)OC2=O > b797f371bbd6e5ed $$$$ 167965 ROtclserve11150011392D 0 0.00000 0.00000123901 999-99-9 26 27 0 0 0 0 0 0 0 0 1 V2000 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.5523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 1.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 0.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167965 > 999-99-9 > COC(=O)C1C2OC(C(Br)C2Br)C1C(O)=O > 8da22284dbb1fc7c $$$$ 167966 ROtclserve11150011392D 0 0.00000 0.00000123902 23200-41-1 29 30 0 0 0 0 0 0 0 0 1 V2000 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.5523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 1.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 0.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 167966 > 23200-41-1 > COC(=O)C1C2OC(C(Br)C2Br)C1C(=O)OC > 91ab5f2c4d5f3333 $$$$ 167967 ROtclserve11150011392D 0 0.00000 0.00000123903 18700-61-3 21 23 0 0 0 0 0 0 0 0 1 V2000 3.4755 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -2.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.9271 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167967 > 18700-61-3 > OC(=O)C1C2OC3C(OC(=O)C13)C2Br > 60976f565dbb6949 $$$$ 167968 ROtclserve11150011392D 0 0.00000 0.000001136723 29 31 0 0 0 0 0 0 0 0 1 V2000 6.8447 -2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 -0.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 0.6988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2161 -0.3012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7161 0.5648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7443 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 2.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 1.6647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0389 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7801 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -2.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 -3.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 -3.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 -2.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -0.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 1.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 2.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 0.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 1.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 -0.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 -0.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 2 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 167968 > 15573-98-5 > CC(=O)OC[C]12CC[CH](O1)[CH]3[CH]2C(=O)OC3=O > acc88a8363b2608a $$$$ 167969 ROtclserve11150011392D 0 0.00000 0.000001136735 34 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -1.6987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 -2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5088 0.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5088 2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 3.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -2.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -3.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 -2.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7403 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7403 -0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 0.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 167969 > OC12C3=CC=CC=C3C1(C4=CC=CC=N4)C5=CC=CC=C25 > c273ba17c4870043 $$$$ 167970 ROtclserve11150011392D 0 0.00000 0.000001136740 36 39 0 0 0 0 0 0 0 0 1 V2000 4.2375 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 -1.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 -1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 0.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -0.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -1.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 -2.4274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6909 -1.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 3.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 0.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -3.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -3.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 0.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 167970 > C1=CC=C(N=C1)C2C3=C(C=CC=C3)C=CC4=C2C=CC=C4 > 36c5e2383511f4bf $$$$ 167971 ROtclserve11150011392D 0 0.00000 0.00000123907 999-99-9 26 27 0 0 0 0 0 0 0 0 1 V2000 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -0.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 167971 > 999-99-9 > OC1CC2CC1C(C2C(O)=O)C(O)=O > 070ec01c32cae1da $$$$ 167972 ROtclserve11150011392D 0 0.00000 0.000001136746 31 32 0 0 0 0 0 0 0 0 1 V2000 6.1225 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -2.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.5870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4063 1.5870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9285 3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 2.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1742 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 -1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -1.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 0.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 4.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 3.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 2.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 1.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 2.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0262 0.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 167972 > 82815-04-1 > CC(=NNC(N)=O)[CH]1C[CH]2CC[CH]1C2 > 73cc4d6f2d532a6a $$$$ 167973 ROtclserve11150011392D 0 0.00000 0.000001136758 20 21 0 0 0 0 0 0 0 0 1 V2000 4.1232 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -2.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.0918 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0314 2.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2771 0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -0.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 0.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -0.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 167973 > 89683-47-6 > OC(=O)[C]1(Cl)C[CH]2C[CH]1C=C2 > 48deb34ae6ff4371 $$$$ 167974 ROtclserve11150011392D 0 0.00000 0.000001136770 35 37 0 0 0 0 0 0 0 0 1 V2000 10.6525 1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3936 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5617 1.5870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8296 0.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5708 -0.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8205 2.5529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3296 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0839 3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -0.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2438 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8645 2.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1816 0.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9849 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6022 0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 0.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2007 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 2.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 1.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 4.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 3.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -2.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -3.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -4.1344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -2.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 167974 > OC(=O)C1=CC=CC=C1C(=O)O[CH]2C[CH]3CC[CH]2C3 > ca2e23d1906aca3c $$$$ 167975 ROtclserve11150011392D 0 0.00000 0.000001136783 34 35 0 0 0 0 0 0 0 0 1 V2000 6.1225 -1.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -1.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -3.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4063 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2945 3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 -1.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -1.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -0.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -3.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -3.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 0.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8219 1.8641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0262 0.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 2.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8762 3.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 4.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 3.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 2.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 167975 > CC(=NNC(N)=O)[CH]1CC2CCC1CC2 > 028fdbc43cf4f246 $$$$ 167976 ROtclserve11150011392D 0 0.00000 0.000001136793 23 24 0 0 0 0 0 0 0 0 1 V2000 2.7247 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.0449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9659 -2.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 0.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 0.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -0.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 2.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 167976 > 18684-63-4 > O[CH]1CC2CCC1CC2 > 39b2ea2cb9cd8f35 $$$$ 167977 ROtclserve11150011392D 0 0.00000 0.000001136796 43 46 0 0 0 0 0 0 0 0 1 V2000 3.2784 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -1.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 3.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 0.0279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1448 1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8814 0.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2953 -2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -2.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 -3.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4545 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 0.6635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 3.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 4.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 3.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 0.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 2.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 2.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -2.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 -1.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4013 -1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 -3.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 -4.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -3.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 -1.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 0.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 0.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 167977 > O=C1C(=CC2=CC=CC=C2)[CH]3CC[CH](C3)C1=CC4=CC=CC=C4 > 21e49b767baa31d5 $$$$ 167978 ROtclserve11150011392D 0 0.00000 0.000001136798 21 22 0 0 0 0 0 0 0 0 1 V2000 4.7202 2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 1.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 0.6582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4568 -0.3244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 -1.4243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4659 -2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -1.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0299 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -3.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1655 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.9998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 0.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -0.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -2.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -1.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 -0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 167978 > OC(=O)[CH]1[CH]2CC[CH]1C(=O)[CH]2Br > 32797fc0007d5633 $$$$ 167979 ROtclserve11150011392D 0 0.00000 0.000001136809 34 36 0 0 0 0 0 0 0 0 2 V2000 2.8157 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 2.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4050 1.6946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2140 1.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 2.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3456 -2.2389 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5366 -1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 -3.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -1.8321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6230 -2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 0.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 0.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 0.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 2.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 3.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 3.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 3.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 3.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 1.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 -0.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 -2.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 -1.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 4 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 2 11 1 17 -1 M END > 167979 > 3197-75-9 > [O-][N+](=O)C1=CC=C(C=C1)C(=O)O[C]23CCC[CH]2CC3 > c693f92872dc2148 $$$$ 167980 ROtclserve11150011392D 0 0.00000 0.000001136818 23 24 0 0 0 0 0 0 0 0 1 V2000 2.9343 -2.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -0.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 -0.0539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 2.3394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7584 1.7516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5674 2.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -2.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -2.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -2.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 3.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 1.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 1.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 2.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 3.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 4 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167980 > 83968-13-2 > NC(=O)NN=C1C[CH]2C=CC[CH]12 > ae7ab414f5ddf2d5 $$$$ 167981 ROtclserve11150011392D 0 0.00000 0.000001136822 16 17 0 0 0 0 0 0 0 0 1 V2000 2.9742 -1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5960 0.7211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9050 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -0.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 1.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 2.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 0.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 0.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 2.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 0.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -0.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 167981 > 13173-09-6 > O=C1C[CH]2C=CC[CH]12 > 9e7e0d11d14727b0 $$$$ 167983 ROtclserve11150011392D 0 0.00000 0.000001136826 23 25 0 0 0 0 0 0 0 0 1 V2000 3.5917 1.0342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2988 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 0.3271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 1.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 -0.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 0.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 2.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 2.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -2.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -2.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 167983 > 73057-70-2 > C1COC2(C[CH]3C=CC[CH]23)O1 > 9d5371b9b2edaaf0 $$$$ 167984 ROtclserve11150011392D 0 0.00000 0.000001136832 23 24 0 0 0 0 0 0 0 0 1 V2000 2.7360 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 1.5303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1410 0.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5517 0.1243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7102 -0.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 1.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 0.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -2.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -3.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -2.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 1.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 2.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 2.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 4 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 6 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 167984 > 1521-45-5 > CC(=O)O[CH]1C[CH]2C=CC[CH]12 > ba47088a46e062aa $$$$ 167986 ROtclserve11150011392D 0 0.00000 0.00000123920 999-99-9 30 32 0 0 0 0 0 0 0 0 1 V2000 7.4393 -1.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 -2.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9393 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 1.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1293 -2.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -1.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 0.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 0.1088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4101 0.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9393 -3.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5593 -2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9393 -1.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -1.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 2.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 1.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 2.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 -0.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 167986 > 999-99-9 > COC(=O)NC1CC2C=CC1C3C=CC23 > 5b37eb00c8b1f89a $$$$ 167987 ROtclserve11150011392D 0 0.00000 0.000001136851 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7008 1.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 0.0405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7790 -0.7048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6216 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -0.8910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2186 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 0.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -0.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 -0.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -2.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -3.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -3.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -0.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 4 11 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 167987 > 705-88-4 > OC(=O)[CH]1[CH]2C=CC=CC=C[CH]12 > a98c762c32da4bff $$$$ 167988 ROtclserve11150011392D 0 0.00000 0.00000123922 999-99-9 21 24 0 0 0 0 0 0 0 0 1 V2000 4.4672 -2.0347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -1.0402 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 -1.4469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 -0.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -0.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 0.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 0.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 0.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 1.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 1.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 2.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 167988 > 999-99-9 > Cl[Pd]1(Cl)C2=CC3C=CC2C4C3C=C14 > 7b964ae31e9d8c26 $$$$ 167989 ROtclserve11150011392D 0 0.00000 0.00000123923 74821-68-4 36 38 0 0 0 0 0 0 0 0 1 V2000 7.4393 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -1.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4393 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 2.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 2.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 2.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -0.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -3.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 -3.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -2.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 0.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 0.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 1.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -1.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.9406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 3.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 2.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4671 3.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 3.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -0.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 167989 > 74821-68-4 > COC(=O)C1C2C=CC(C3CCC23)C1C(=O)OC > c719986a269f0ba8 $$$$ 167990 ROtclserve11150011392D 0 0.00000 0.00000123924 999-99-9 73 77 0 0 0 0 0 0 0 0 1 V2000 3.2247 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9547 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9547 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0886 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0886 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5710 -0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1227 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7146 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0886 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7781 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5652 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7050 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7146 4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9547 4.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6207 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9121 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6207 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4848 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6533 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3527 3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3604 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 0.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -0.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 2.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 1.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 3.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4916 1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 0.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5805 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5517 2.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2616 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 1.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7075 1.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5517 4.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1112 -2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2860 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7139 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9648 -0.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3057 -1.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7075 5.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4040 -3.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6960 -1.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2497 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1564 4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0544 -4.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6607 2.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8909 3.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0448 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1999 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9593 -4.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 22 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 167990 > 999-99-9 > COC1=CC2=C(C=CN=C2C=C1)C(O)C3CC4CCN3CC4C=C.OC(=O)C5CC6CCC5CC6 > ed33362bafc339e1 $$$$ 167991 ROtclserve11150011392D 0 0.00000 0.000001136882 23 24 0 0 0 0 0 0 0 0 1 V2000 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167991 > 4397-23-3 > C[CH]1[CH]2C[CH](C=C2)[CH]1C(O)=O > ded7ff5701a8d7e3 $$$$ 167992 ROtclserve11150011392D 0 0.00000 0.000001136894 18 19 0 0 0 0 0 0 0 0 1 V2000 3.5388 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5388 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 3 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 167992 > 6914-67-6 > C[C]12C[C]1(C)C(=O)OC2=O > 66b640bc098bc2b3 $$$$ 167993 ROtclserve11150011392D 0 0.00000 0.000001136895 10 10 0 0 0 0 0 0 0 0 1 V2000 3.7601 1.2694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 2 5 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 167993 > 62674-12-8 > ClC1=C(Cl)C(=O)OC1 > 39636b8a885dd443 $$$$ 167994 ROtclserve11150011392D 0 0.00000 0.000001136896 22 22 0 0 0 0 0 0 0 0 1 V2000 5.9142 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7071 0.0429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7071 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 0.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -0.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 3.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 2.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 167994 > CC1=C(C)[CH]([CH]1C(O)=O)C(O)=O > a63b97b494efa71c $$$$ 167995 ROtclserve11150011392D 0 0.00000 0.000001136915 21 21 0 0 0 0 0 0 0 0 1 V2000 6.8660 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -1.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 167995 > 699-50-3 > C[C]1(C[C]1(C)C(O)=O)C(O)=O > 830d613680f6a241 $$$$ 167996 ROtclserve11150011392D 0 0.00000 0.00000123930 999-99-9 65 67 0 0 0 0 0 0 0 0 1 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 -0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5123 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4782 -0.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7961 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9606 -2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6280 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9265 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 -3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8868 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1853 -1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6336 -2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5559 0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8366 1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5163 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8491 -1.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7051 3.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4160 0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2193 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 2.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 1.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4351 3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 -3.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -3.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4781 1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0989 2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2325 -2.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 -4.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 25 29 1 0 0 0 0 28 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 15 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 167996 > 999-99-9 > CNC(C)C(O)C1=CC=CC=C1.CC2C3CCC(C3)C2OC(=O)C4=C(C=CC=C4)C(O)=O > 916aca6be17a944b $$$$ 167997 ROtclserve11150011392D 0 0.00000 0.000001136950 24 25 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 0.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4568 1.3282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7202 2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.3622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4659 -0.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2071 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 0.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 2.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -1.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -0.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -0.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 167997 > C[CH]1[CH](N)[CH]2CC[CH]1C2 > 2a2eedee1bf77996 $$$$ 167998 ROtclserve11150011392D 0 0.00000 0.000001136958 25 26 0 0 0 0 0 0 0 0 1 V2000 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -0.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 167998 > 41476-91-9 > C[CH]1[CH]2CC[CH](C2)[CH]1C(O)=O > 897408147d1976f2 $$$$ 167999 ROtclserve11150011392D 0 0.00000 0.000001136970 23 24 0 0 0 0 0 0 0 0 1 V2000 3.9142 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1980 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7202 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 0.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 167999 > 53624-84-3 > C[CH]1[CH]2C[CH](C=C2)[CH]1C(O)=O > ded7ff5701a8d7e3 $$$$ 168000 ROtclserve11150011392D 0 0.00000 0.000001136982 30 31 0 0 0 0 0 0 0 0 1 V2000 4.8801 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1048 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 168000 > 92076-18-1 > COC(=O)[CH]1[CH]2C[CH]([CH]1C(=O)OC)C(=O)C2 > ddd19db592baf793 $$$$ 168001 ROtclserve11150011392D 0 0.00000 0.000001136995 37 39 0 0 0 0 0 0 0 0 1 V2000 5.1566 -1.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 1.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6651 2.1994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1873 4.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9239 3.1653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4331 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7559 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -4.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 -0.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 0.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7057 1.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5051 4.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 4.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3041 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 1.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3472 2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 2.9891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2850 0.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 -0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -2.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -3.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -4.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -4.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 168001 > 61911-77-1 > O=C(NC1=CC=CC=C1)OC[CH]2C[CH]3CC[CH]2C3 > ed481d152b3207f5 $$$$ 168002 ROtclserve11150011392D 0 0.00000 0.00000123936 999-99-9 24 26 0 0 0 0 0 0 0 0 1 V2000 5.7442 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -0.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -0.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -0.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -1.5881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 2.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 168002 > 999-99-9 > OC1C2CC3OC(=O)C(C13)C2C(O)=O > 884a370d0d1780d5 $$$$ 168003 ROtclserve11150011392D 0 0.00000 0.00000123937 56677-12-4 31 32 0 0 0 0 0 0 0 0 1 V2000 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 2.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 1.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 0.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -2.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -0.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7825 1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 -2.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 168003 > 56677-12-4 > OC(=O)C1C2CC(C1C(O)=O)C(C2C(O)=O)C(O)=O > c7bd75868f4ac2ec $$$$ 168004 ROtclserve11150011392D 0 0.00000 0.000001137004 25 26 0 0 0 0 0 0 0 0 1 V2000 5.7383 2.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 2.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 1.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 2.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -0.6919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9392 -1.6579 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -2.6579 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.2740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 2.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 3.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 2.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 2.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -0.6713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 0.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 168004 > 22818-35-5 > COC1(OC)[CH]2CC[C]1(Cl)C(=C2Cl)Cl > c2d473fd9008d8d5 $$$$ 168005 ROtclserve11150011392D 0 0.00000 0.000001137008 34 36 0 0 0 0 0 0 0 0 1 V2000 2.9659 2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.6772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6907 0.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4227 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2547 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5135 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 2.7771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9449 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -3.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 3.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 0.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0696 2.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 3.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -3.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -2.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 168005 > 59259-39-1 > COC1=CC=C(C=C1)[CH]2[CH]3C[CH](C=C3)[CH]2C(O)=O > 8564ed1fddbf6025 $$$$ 168006 ROtclserve11150011392D 0 0.00000 0.000001137019 35 37 0 0 0 0 0 0 0 0 1 V2000 2.7071 1.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.6772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1730 0.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9051 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7370 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 2.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4273 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -3.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 2.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 3.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -3.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -2.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 168006 > COC1=CC=C(C=C1)[CH]2[CH]3CC[CH](C3)[CH]2N > 51cb8ab86bcb5b8a $$$$ 168007 ROtclserve11150011392D 0 0.00000 0.000001137031 35 37 0 0 0 0 0 0 0 0 1 V2000 2.7071 1.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.6772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1730 0.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9051 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7370 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 2.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4273 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -3.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 2.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 1.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 0.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 3.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -4.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -3.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -2.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 168007 > COC1=CC=C(C=C1)[CH]2[CH]3CC[CH](C3)[CH]2N > 51cb8ab86bcb5b8a $$$$ 168008 ROtclserve11150011392D 0 0.00000 0.00000123942 999-99-9 34 37 0 0 0 0 0 0 0 0 1 V2000 2.2878 -2.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -2.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -3.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 -3.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -2.7361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 -1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -0.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -2.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -2.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -0.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 -2.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 -1.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 2.2649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 0.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 3.8829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 3.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 16 17 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 168008 > 999-99-9 > COC1=CC=C(C=C1)C2C3CC4C(OC(=O)C24)C3I > bf1302083a11ed06 $$$$ 168009 ROtclserve11150011392D 0 0.00000 0.000001137043 41 42 0 0 0 0 0 0 0 0 1 V2000 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 168009 > CCO[CH](COC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2 > c43a57a2e54da5c4 $$$$ 168010 ROtclserve11150011392D 0 0.00000 0.000001137058 26 27 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 168010 > CC(=C)C1=CC2=C(C=CC=C2)C=C1O > b5229236aee081f3 $$$$ 168011 ROtclserve11150011392D 0 0.00000 0.000001137060 33 34 0 0 0 0 0 0 0 0 1 V2000 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > 168011 > 60683-45-6 > CC(C)C1=CC2=C(C=CC=C2)C=C1OC(C)=O > 63e8cfea340bf4aa $$$$ 168012 ROtclserve11150011392D 0 0.00000 0.000001137064 60 63 0 0 0 0 0 0 0 0 2 V2000 5.4496 -2.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 -1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 -1.5856 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8303 -1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 -0.6241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4378 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 1.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8459 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1961 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8212 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1816 -1.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -2.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -2.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -3.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 -2.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5178 0.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 -0.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -2.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -1.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 -2.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 0.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 1.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 2.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 2.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 3.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 2.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -1.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -1.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 1.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 1.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 -3.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2388 -3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -0.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3445 -2.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2177 -2.7743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2978 -1.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 1 8 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M CHG 1 8 1 M END > 168012 > COC1=CC2=C(CC[N+](C)(C)[CH](CC3=CC=C(OC)C(=C23)O)C4=CC=CC=C4)C=C1 > 81d1ddbd3372da48 $$$$ 168013 ROtclserve11150011392D 0 0.00000 0.000001137068 35 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 3.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -1.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -1.1188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -2.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 -2.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -2.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -1.1188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -1.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 168013 > 74685-85-1 > OC1(CCCCC1)C2=C3C=CC=CC3=CC=C2 > 4ac1cdbdc24f9fd5 $$$$ 168014 ROtclserve11150011392D 0 0.00000 0.000001137070 28 28 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 168014 > 75025-15-9 > COC(=O)[CH]1CC=C[CH](C1)C(=O)OC > 3f7b845621b3c098 $$$$ 168015 ROtclserve11150011392D 0 0.00000 0.000001137095 24 23 0 0 0 0 0 0 0 0 1 V2000 5.0981 -1.4151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 0.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 168015 > 32150-13-3 > COC(=O)C(Cl)(CC=C)C(=O)OC > 87db3902000f3e0f $$$$ 168016 ROtclserve11150011392D 0 0.00000 0.000001137104 20 20 0 0 0 0 0 0 0 0 1 V2000 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 168016 > 50983-21-6 > COC(=O)C1=CCC=CC1 > cee4bde4bc94cff0 $$$$ 168017 ROtclserve11150011392D 0 0.00000 0.000001137106 25 25 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 168017 > 55510-68-4 > CCOC(=O)[CH]1CCCC=C1 > ab8f4ab44ed3ba4a $$$$ 168018 ROtclserve11150011392D 0 0.00000 0.000001137131 26 26 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9230 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -0.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 168018 > CC(=O)C([CH]1CCC=C1)C(C)=O > a1804c3a7e49d971 $$$$ 168019 ROtclserve11150011392D 0 0.00000 0.000001137156 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 168019 > 67768-63-2 > COC(=O)[CH]1C=CCC=C1OC > de83f7e5e63fc3fd $$$$ 168020 ROtclserve11150011392D 0 0.00000 0.000001137177 18 18 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 168020 > 25372-69-4 > OCC1C=CCC=C1 > 657796cf0e13391a $$$$ 168021 ROtclserve11150011392D 0 0.00000 0.000001137180 29 29 0 0 0 0 0 0 0 0 1 V2000 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 168021 > 78108-86-8 > COC(=O)[CH]1CCCC(=O)[CH]1C(=O)OC > e7b4b749441fe06f $$$$ 168022 ROtclserve11150011392D 0 0.00000 0.000001137205 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 168022 > COC(=O)CC(=O)OCC1C=CCC=C1 > 2244f67cc700b89e $$$$ 168023 ROtclserve11150011392D 0 0.00000 0.000001137213 22 22 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 168023 > 4717-55-9 > OC(=O)[CH]1CC=C[CH](C1)C(O)=O > 35fbb995c6ad1b75 $$$$ 168024 ROtclserve11150011392D 0 0.00000 0.000001137238 20 20 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 168024 > 1515-23-7 > OC(=O)[CH]1C=CCC=C1C(O)=O > e8e50c46cf7ddfbd $$$$ 168025 ROtclserve11150011392D 0 0.00000 0.000001137262 32 31 0 0 0 0 0 0 0 0 1 V2000 4.5000 -1.3660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 17 19 2 0 0 0 0 1 2 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 168025 > COC(=O)C(C(=O)OC)C(Br)(OC(C)=O)OC(C)=O > 194d9a23ee0c98ca $$$$ 168026 ROtclserve11150011392D 0 0.00000 0.00000123960 999-99-9 20 22 0 0 0 0 0 0 0 0 1 V2000 3.8756 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 0.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 0.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -1.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -0.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 1.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 -1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 168026 > 999-99-9 > OC(=O)C1C2CC3C(C2)C13 > 335d3ff465ed52fc $$$$ 168027 ROtclserve11150011392D 0 0.00000 0.00000123961 999-99-9 58 60 0 0 0 0 0 0 0 0 1 V2000 7.8243 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 -0.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4012 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -1.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 2.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 -3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 2.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 -0.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 0.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 -1.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0178 -0.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3364 -0.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 -1.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5760 -2.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1278 -1.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9187 0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 0.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 0.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 2.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -3.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -4.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -4.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -3.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 -2.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -1.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -2.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 -3.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 3.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 4.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 7 8 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 14 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 168027 > 999-99-9 > COC(=O)C1(C2C3C(C(=O)C12)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC > eca34ffed896d4a0 $$$$ 168028 ROtclserve11150011392D 0 0.00000 0.000001137263 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 168028 > 4315-35-9 > OC(=O)C1=CCC=CC1 > a2b7854b7c93502b $$$$ 168029 ROtclserve11150011392D 0 0.00000 0.00000123963 999-99-9 25 27 0 0 0 0 0 0 0 0 1 V2000 3.8756 -0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 1.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -0.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -1.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -0.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 0.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 1.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.5017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 0.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -2.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 -1.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 168029 > 999-99-9 > CC(=O)OC(=O)C1C2CC3C(C2)C13 > e6b4d723bdcf8c21 $$$$ 168030 ROtclserve11150011392D 0 0.00000 0.000001137265 35 38 0 0 0 0 0 0 0 0 1 V2000 8.9856 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8985 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 -0.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1729 -0.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -2.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 2.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 1.6576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6729 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 -0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 1.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3680 -1.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0397 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6033 -1.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 3.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 2.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 2.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5518 1.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 -0.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 5 16 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 6 18 1 0 0 0 0 19 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 168030 > COC(=O)[C]12C[CH](C=C1)N3N2C(=O)N(C3=O)C4=CC=CC=C4 > 789dab004e68f1d1 $$$$ 168031 ROtclserve11150011392D 0 0.00000 0.000001137273 37 40 0 0 0 0 0 0 0 0 2 V2000 10.7962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M CHG 2 6 1 9 1 M END > 168031 > C([N+]1=CC2=C(C=CC=C2)C=C1)[N+]3=CC4=CC=CC=C4C=C3 > b92ad87c93aed16d $$$$ 168032 ROtclserve11150011392D 0 0.00000 0.000001137288 31 32 0 0 0 0 0 0 0 0 2 V2000 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 M CHG 4 13 1 15 -1 19 1 21 -1 M END > 168032 > [O-][N+](=O)C1=CC(=CC(=C1)C(=O)OC2C=CCC=C2)[N+]([O-])=O > 9162a492d7cf3271 $$$$ 168033 ROtclserve11150011392D 0 0.00000 0.000001137295 22 23 0 0 0 0 0 0 0 0 1 V2000 4.6803 -1.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.0087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7543 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.2158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0640 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 0.7158 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -1.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 -0.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 168033 > CC[C]12C[CH](Br)[CH](C1)OC2=O > 89f325fcba8e2b80 $$$$ 168034 ROtclserve11150011392D 0 0.00000 0.000001137299 40 40 0 0 0 0 0 0 0 0 1 V2000 5.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 168034 > CCC1(CC)C[CH](Br)C=CC1(CC)CC > c1493283eba68d43 $$$$ 168035 ROtclserve11150011392D 0 0.00000 0.000001137307 27 27 0 0 0 0 0 0 0 0 1 V2000 6.5981 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 168035 > COC(=O)C1(CCC=CC1=O)C(=O)OC > 27db8b778139e1d1 $$$$ 168036 ROtclserve11150011392D 0 0.00000 0.000001137323 24 24 0 0 0 0 0 0 0 0 1 V2000 6.3660 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 -1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -2.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -1.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 0.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 168036 > 32150-12-2 > COC(=O)C1(C[CH]1CCl)C(=O)OC > 043a6a8557be564c $$$$ 168037 ROtclserve11150011392D 0 0.00000 0.000001137348 26 25 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 168037 > 5653-98-5 > CC[CH](C)[CH](CC(O)=O)C(O)=O > f3f31eeb961bdf93 $$$$ 168038 ROtclserve11150011392D 0 0.00000 0.000001137370 24 23 0 0 0 0 0 0 0 0 1 V2000 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 168038 > 3283-25-8 > CCCC=C(CC(O)=O)C(O)=O > 0107674a645abf55 $$$$ 168039 ROtclserve11150011392D 0 0.00000 0.000001137384 20 22 0 0 0 0 0 0 0 0 1 V2000 5.3718 -0.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -0.2971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8027 0.2907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -1.2417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2286 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1117 1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -0.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 0.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -1.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -0.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 1.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 168039 > 6931-48-2 > O=C1O[CH]2C[CH]3CC[CH]2[CH]13 > f1e84e5c5f45f2ec $$$$ 168040 ROtclserve11150011392D 0 0.00000 0.000001137386 62 67 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8062 -0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -2.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4903 -2.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 -1.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 -0.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4967 -0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 -0.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 -1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 -2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 -3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0176 -3.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7837 -2.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6100 -2.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 -3.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -0.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -3.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 -2.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4493 0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 -2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1253 -4.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3663 -3.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0850 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -3.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -3.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -2.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -0.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 15 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 3 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 168040 > O=C(NC1=C(C2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3NC(=O)C5=CC=CC=C5)C6=CC=CC=C6 > 6b686246c16a2cb4 $$$$ 168041 ROtclserve11150011392D 0 0.00000 0.00000123975 999-99-9 53 57 0 0 0 0 0 0 0 0 2 V2000 6.3301 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8622 0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0714 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4506 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0601 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4652 0.6293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8653 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3807 -0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4966 -1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8952 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2388 -2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1661 -2.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 0.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0719 0.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2651 2.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1390 -0.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1140 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8622 3.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 3.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 0.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1500 -2.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4937 -3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -1.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 2.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 -3.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 2 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 31 36 2 0 0 0 0 34 37 2 0 0 0 0 9 11 1 0 0 0 0 22 25 1 0 0 0 0 26 30 1 0 0 0 0 29 33 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 11 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 37 53 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 14 -1 16 -1 M END > 168041 > 999-99-9 > OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O.N2C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C25 > 59196dfde61767b7 $$$$ 168042 ROtclserve11150011392D 0 0.00000 0.000001137396 48 50 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 7 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 168042 > CCOC(=O)C1=C(C)NC(=C([CH]1C2=C3C=CC=CC3=NC=C2)C(C)=O)C > 168cf3236c23a67c $$$$ 168043 ROtclserve11150011392D 0 0.00000 0.000001137421 37 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 0.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 2.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 3.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 2.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 3.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 1.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 1.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -0.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -1.4162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2553 -1.4162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7553 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -3.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -3.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 3.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 2.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 1.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 3.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 2.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 1.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 -1.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 -1.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 -2.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -3.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -3.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -3.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 -3.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -2.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -1.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 168043 > O=C1[CH]2CCCC[CH]2C(=O)N1C3=C4N=CC=CC4=CC=C3 > 066591f2c138695e $$$$ 168044 ROtclserve11150011392D 0 0.00000 0.000001137433 49 50 0 0 0 0 0 0 0 0 2 V2000 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 7 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 6 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > 168044 > 21829-26-5 > CCOC(=O)C1=C(C)NC(=C(C1C2=C(C=CC=C2)[N+]([O-])=O)C(=O)OCC)C > 70f189a8d02a0d2d $$$$ 168045 ROtclserve11150011392D 0 0.00000 0.00000123979 58465-89-7 24 28 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 1.2629 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.6459 -0.3199 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.1156 -1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 -0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 0.2679 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.4549 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5853 -2.0855 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.6410 -0.1798 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.1459 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 1.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 1.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 3 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 3 0 0 0 0 10 17 3 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 M CHG 6 1 -1 7 1 8 2 14 -1 16 1 17 1 M END > 168045 > 58465-89-7 > F[B-](F)(F)F.[O+]#C[Fe++]1234(C#[O+])(C#[O+])[C-]5C6CC6C1=C2C3=C45 > dafa00ed7c329670 $$$$ 168046 ROtclserve11150011392D 0 0.00000 0.00000123980 999-99-9 46 48 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0913 1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9867 0.9993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0732 1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7234 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4645 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5880 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1692 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9464 -1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9123 -1.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7079 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1561 2.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4747 2.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 1.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 1.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 0.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0640 0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9653 -0.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1995 -0.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6097 0.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -2.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6115 -2.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -1.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 -2.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 10 11 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M CHG 2 4 -1 13 1 M END > 168046 > 999-99-9 > CC1=C(C=CC=C1)S([O-])(=O)=O.C[N+]2(C)C3CC(=O)CC2C4CC34 > 086aeec40c1b7c79 $$$$ 168047 ROtclserve11150011392D 0 0.00000 0.000001137439 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0000 -2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -2.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8622 -0.4015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6886 0.1623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5896 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 -0.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8121 1.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 0.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5651 1.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -1.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -2.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -2.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 -0.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4166 1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 2.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 2.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 0.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 2 0 0 0 0 6 13 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 168047 > 27364-07-4 > CCOC(=O)[CH]1[CH]2C=CC=CC(=O)[CH]12 > 8b5f70120ebc6eb5 $$$$ 168048 ROtclserve11150011392D 0 0.00000 0.000001137464 18 19 0 0 0 0 0 0 0 0 1 V2000 2.0000 -1.0388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -1.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -0.4003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7246 0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 0.0336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7002 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -0.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 -0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -0.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 1.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 2 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 168048 > 86605-42-7 > ClC1(Cl)[CH]2CC=CC=C[CH]12 > 7d7638e8f612a512 $$$$ 168049 ROtclserve11150011392D 0 0.00000 0.00000123983 12093-05-9 19 22 0 0 0 0 0 0 0 0 3 V2000 3.9637 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 1.7307 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.9585 -0.2692 0.0000 Fe 0 4 0 0 0 0 0 0 0 0 0 0 2.9792 -0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6747 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8314 -1.9214 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.8350 1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 2.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 3 0 0 0 0 5 11 3 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M CHG 3 2 1 10 1 11 1 M RAD 1 3 2 M END > 168049 > 12093-05-9 > [O+]#C[Fe]123(C#[O+])(C#[O+])C4=CC=CC=C1C2=C34 > 5c698c86e18f0965 $$$$ 168050 ROtclserve11150011392D 0 0.00000 0.000001137470 34 38 0 0 0 0 0 0 0 0 1 V2000 7.7801 -0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 0.5200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2161 -0.4800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5490 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0408 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7830 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 -0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 1.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7161 0.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6412 -0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 2.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0288 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 -2.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -0.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1943 1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3813 0.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9501 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 -1.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 0.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4495 -0.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5907 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -3.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -2.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -0.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 11 16 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 168050 > O=C1OC(=O)[CH]2[CH]1[CH]3O[C]2(C4=CC=CC=C4)C5=C3C=CC=C5 > 1340d876644db8ef $$$$ 168051 ROtclserve11150011392D 0 0.00000 0.000001137482 41 44 0 0 0 0 0 0 0 0 1 V2000 4.6783 -0.8047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -0.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 0.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 168051 > C1C=CC[CH]2[CH]1[CH](O[CH]2C3=CC=CC=C3)C4=CC=CC=C4 > 0d1193a70b515a85 $$$$ 168052 ROtclserve11150011392D 0 0.00000 0.000001137504 21 21 0 0 0 0 0 0 0 0 2 V2000 4.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M CHG 1 2 1 M END > 168052 > 2278-30-0 > C[N+](C)(C)C1CC1 > 66f6002ff7af6aa4 $$$$ 168053 ROtclserve11150011392D 0 0.00000 0.000001137505 26 27 0 0 0 0 0 0 0 0 1 V2000 4.8801 -2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1907 0.7112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2247 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5135 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2547 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.8452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9449 2.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 2.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0696 1.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -0.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 3.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 168053 > 36897-94-6 > COC(=O)[CH]1[CH]2C[CH](C=C2)[CH]1C(O)=O > 182b352a2e67a3fe $$$$ 168054 ROtclserve11150011392D 0 0.00000 0.000001137517 23 23 0 0 0 0 0 0 0 0 1 V2000 5.8660 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -0.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8660 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -1.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 1.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 1.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -0.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 168054 > C[C]1(CO)C[C]1(C)CO > 7644509386a5ca93 $$$$ 168055 ROtclserve11150011392D 0 0.00000 0.000001137540 40 41 0 0 0 0 0 0 0 0 1 V2000 3.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 1.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 1.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 168055 > CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)[C]2(C)C[C]2(C)C(O)=O > 80eace4c2d19ac1c $$$$ 168056 ROtclserve11150011392D 0 0.00000 0.000001137558 30 30 0 0 0 0 0 0 0 0 1 V2000 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 168056 > COC(=O)C1CCC(CC1)CC(O)=O > cb7236019ca672f7 $$$$ 168168 ROtclserve11150011392D 0 0.00000 0.000001137583 19 18 0 0 0 0 0 0 0 0 1 V2000 3.7321 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > 168168 > 4773-87-9 > CC(C)=C(Br)C(C)=C > 5e37a23ee2e66386 $$$$ 168182 ROtclserve11150011392D 0 0.00000 0.00000123992 999-99-9 62 64 0 0 0 0 0 0 0 0 1 V2000 4.1899 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -1.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -3.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 3.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1204 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8275 -1.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5468 -1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3792 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 -2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9014 2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0839 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8441 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2758 -3.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4014 3.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6381 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8611 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9305 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0351 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5027 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -2.8811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -1.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -1.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -3.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -3.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -2.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 -0.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 0.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 0.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 1.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0068 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2131 -2.8811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7022 -1.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5262 -1.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9250 -1.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8374 -3.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7142 -3.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7142 -2.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6583 0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1988 -0.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4135 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3936 -0.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9328 1.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4154 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1142 0.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5244 1.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 168182 > 999-99-9 > CCOC(=O)C12CCCC(C=CC1)C2=O.CCOC(=O)C34CCCC(CC=C3)C4=O > c57b0393d5aa804e $$$$ 168183 ROtclserve11150011392D 0 0.00000 0.000001137600 18 18 0 0 0 0 0 0 0 0 1 V2000 2.8940 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6261 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -0.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 168183 > 51163-38-3 > N[CH](CC(O)=O)C1=NN=NN1 > 7bc227dbf1ac84e3 $$$$ 168184 ROtclserve11150011392D 0 0.00000 0.00000123994 50866-24-5 48 48 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2742 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6728 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5252 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 14 16 1 0 0 0 0 21 23 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 168184 > 50866-24-5 > CCS(O)(=O)=O.CC1(C)NC(=N)NC(=N)N1C2=CC(=CC=C2)CN > 98578a5b89838130 $$$$ 168185 ROtclserve11150011392D 0 0.00000 0.000001137628 24 24 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 168185 > CN(C)C(=O)C1=CC(=CC=C1)N > c2f81962aed33890 $$$$ 168186 ROtclserve11150011392D 0 0.00000 0.000001137632 37 38 0 0 0 0 0 0 0 0 1 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 168186 > 50699-54-2 > CN(C)C(=O)C1=CC=CC(=C1)NC(=O)OC2=CC=CC=C2 > baa02016aa4de240 $$$$ 168187 ROtclserve11150011392D 0 0.00000 0.000001137634 36 35 0 0 0 0 0 0 0 0 1 V2000 6.3301 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 2.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 168187 > 59726-37-3 > CCOC(=O)C(CC)(CC=C)C(=O)OCC > c2cefdd668822d72 $$$$ 168188 ROtclserve11150011392D 0 0.00000 0.000001137641 24 23 0 0 0 0 0 0 0 0 1 V2000 4.0981 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 2.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 0.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -1.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 168188 > 4355-03-7 > CCC(CC=C)(C(O)=O)C(O)=O > ce97d1c6b77c3c29 $$$$ 168189 ROtclserve11150011392D 0 0.00000 0.000001137642 21 20 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 168189 > 1575-73-1 > CC[CH](CC=C)C(O)=O > f8e579e838cf6e99 $$$$ 168190 ROtclserve11150011392D 0 0.00000 0.000001137667 35 36 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 0.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 13 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 168190 > 51163-37-2 > NC(=O)C[CH](NC(=O)OCC1=CC=CC=C1)C2=NN=NN2 > 4a1c7c892a7ef06f $$$$ 168191 ROtclserve11150011392D 0 0.00000 0.000001137692 19 19 0 0 0 0 0 0 0 0 1 V2000 2.8940 0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6261 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -0.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 168191 > 51163-39-4 > N[CH](CC(N)=O)C1=NN=NN1 > 101f7f6ded96a661 $$$$ 168192 ROtclserve11150011392D 0 0.00000 0.000001137717 57 58 0 0 0 0 0 0 0 0 1 V2000 6.3580 1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 3.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 4.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.9729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 2.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 1.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -0.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -3.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -3.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 -4.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 0.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 1.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 3.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 4.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 4.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 4.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1682 1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 2.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5523 2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -0.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -0.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 -1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -2.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -1.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -1.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -2.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -4.9899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 -5.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 -5.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 2 0 0 0 0 18 22 1 0 0 0 0 2 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 8 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 168192 > 40535-17-9 > COC(=O)CCCNC(=O)C=C1[CH](CCC2=C1C=C(OC)C(=C2)OC)S(=O)(=O)OC > 0e9aea266ae6f31b $$$$ 168193 ROtclserve11150011392D 0 0.00000 0.000001137742 30 31 0 0 0 0 0 0 0 0 2 V2000 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 17 18 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 168193 > 38597-13-6 > [O-][N+](=O)C1=CC=C(OC(=O)C2=CC=C(CBr)C=C2)C=C1 > a77cbc7f4a1b8ac3 $$$$ 168194 ROtclserve11150011392D 0 0.00000 0.00000124004 999-99-9 64 68 0 0 0 0 0 0 0 0 2 V2000 4.7816 3.3797 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 4.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 5.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 4.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 4.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 6.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 5.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 5.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -1.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -1.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -3.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -3.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -4.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -5.6203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1835 -6.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -6.1203 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9105 2.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 3.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 2.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 3.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2361 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 4.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 5.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 2.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 1.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 1.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 6.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2062 5.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 3.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 5.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 3.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 0.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 0.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 6.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 1.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 4.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -4.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -4.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 34 35 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > 168194 > 999-99-9 > [O-][N+](=O)C1=CC=C(OC(=O)C2=CC=C(CP(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C=C2)C=C1 > 672fab0da4403c83 $$$$ 168195 ROtclserve11150011392D 0 0.00000 0.000001137749 36 37 0 0 0 0 0 0 0 0 2 V2000 3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 168195 > 38597-31-8 > NC(=N)SCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > 38d75942857c7eb2 $$$$ 168196 ROtclserve11150011392D 0 0.00000 0.000001137753 50 51 0 0 0 0 0 0 0 0 2 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5981 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 13 33 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 29 43 1 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 35 48 1 0 0 0 0 36 49 1 0 0 0 0 37 50 1 0 0 0 0 M CHG 4 22 1 24 -1 25 1 27 -1 M END > 168196 > CC1=CC(=CC(=C1OC(=O)C2=CC=C(NC(N)=N)C=C2)[N+]([O-])=O)[N+]([O-])=O.C3=CC=NC=C3 > a38ebfa577c033f0 $$$$ 168197 ROtclserve11150011392D 0 0.00000 0.000001137754 44 45 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 3 0 0 0 0 18 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 13 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 28 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 M END > 168197 > NC(=N)NC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N.C3=CC=NC=C3 > 4702e151f4e4d345 $$$$ 168198 ROtclserve11150011392D 0 0.00000 0.000001137755 38 39 0 0 0 0 0 0 0 0 2 V2000 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 3 10 1 12 -1 18 1 M END > 168198 > 38597-34-1 > C[S+](C)CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+]([O-])=O > 2bb6a6182d71e402 $$$$ 168199 ROtclserve11150011392D 0 0.00000 0.000001137771 53 55 0 0 0 0 0 0 0 0 1 V2000 4.5981 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -0.4437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2124 -0.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -4.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.9105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -1.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -3.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -4.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 -5.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 2.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 1.0662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3291 0.5562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0263 3.5761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0264 3.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 3.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0148 4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 0.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 1.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -1.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -1.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7457 -0.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -4.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -3.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 2.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 1.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 1.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 0.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3300 4.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 4.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5943 0.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 1.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 26 27 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 22 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 13 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 168199 > 36408-16-9 > CC1=CC2=C(C=C1C)N(C[CH](O)[CH](O)[CH](O)COP(O)(O)=O)C3=NC(=O)NC(=O)C3=C2 > 33ce8c566646fa06 $$$$ 168200 ROtclserve11150011392D 0 0.00000 0.000001137776 44 47 0 0 0 0 0 0 0 0 1 V2000 7.2573 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9462 -0.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5298 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9462 -2.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.7289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4679 -1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -0.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2645 1.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 -1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 -0.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 0.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -1.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -2.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -2.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 -2.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -2.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -1.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 2.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 1.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 1 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 168200 > 41349-30-8 > COC1=CC=C(C=C1OC)[CH]2CCC3=C(C=C4OCOC4=C3)C2=NO > 42931efbb664ca0c $$$$ 168201 ROtclserve11150011392D 0 0.00000 0.000001137793 49 52 0 0 0 0 0 0 0 0 2 V2000 6.5167 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 1.2641 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6506 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9128 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 -0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2487 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2487 1.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9128 1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3987 -1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -1.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 1.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 -1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9066 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5289 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1355 -0.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1355 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 2.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5289 2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9066 3.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 2.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 -1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 -2.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -2.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -2.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -3.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M CHG 1 2 1 M END > 168201 > 54785-54-5 > COC1=CC2=C(C=C1OC)C3=[N+](C)C=C4C=C(OC)C(=CC4=C3C=C2)OC > 29bcd25113fc3a33 $$$$ 168202 ROtclserve11150011392D 0 0.00000 0.000001137795 17 17 0 0 0 0 0 0 0 0 2 V2000 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 4 1 -1 2 1 8 -1 9 1 M END > 168202 > 1074-98-2 > CC1=C(C=C[N+](=C1)[O-])[N+]([O-])=O > 47eb84c6914610ef $$$$ 168203 ROtclserve11150011392D 0 0.00000 0.000001137797 44 47 0 0 0 0 0 0 0 0 1 V2000 6.3821 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -2.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.2227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0941 -2.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -3.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -3.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 1.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 1.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 2.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 1.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 0.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 -2.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -1.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -0.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -1.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -2.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -3.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -4.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -4.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -4.4397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -3.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 4.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 4.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 3.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 5 10 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 168203 > COC1=CC2=C(C=C1OC)C3=C(CC2)[CH]4CCCN4CC3 > 915e660e45afceab $$$$ 168204 ROtclserve11150011392D 0 0.00000 0.000001137809 37 40 0 0 0 0 0 0 0 0 1 V2000 4.8735 2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 1.4628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 2.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 0.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2076 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1057 0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 -0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 -2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9556 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9556 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 -0.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 -1.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 1.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 1.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7148 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3237 1.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -1.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 -2.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4926 -1.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4926 -0.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -2.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -2.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -0.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -1.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 0.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 12 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 2 8 1 0 0 0 0 5 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 168204 > 40535-16-8 > O=C1CCCN1C2=CC3=C(CCC4=C3C=CC=C4)S(=O)(=O)O2 > 9d859788c4d6926e $$$$ 168205 ROtclserve11150011392D 0 0.00000 0.000001137812 28 30 0 0 0 0 0 0 0 0 1 V2000 4.1115 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 2.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -0.9722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -1.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -2.9765 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 1.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 3.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 1.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -1.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -2.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 3 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 13 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 168205 > 55039-44-6 > CC1=C2C3=C(C=CC=C3)C(=O)C2=C(CBr)OS1(=O)=O > f2a7f7a77fd6a69a $$$$ 168206 ROtclserve11150011392D 0 0.00000 0.000001137824 43 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 14 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 168206 > 4876-02-2 > COC1=C(OC)C=C(CCNC(=O)CC2=CC=CC=C2)C=C1 > 43882ce5616a3dae $$$$ 168207 ROtclserve11150011392D 0 0.00000 0.000001137833 43 44 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 168207 > 3972-81-4 > COC1=C(OC)C=C(CC(=O)NCCC2=CC=CC=C2)C=C1 > 91275359d9e6452d $$$$ 168208 ROtclserve11150011392D 0 0.00000 0.000001137841 38 40 0 0 0 0 0 0 0 0 1 V2000 2.0000 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5943 -2.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 -0.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 168208 > 5833-01-2 > COC1=CC2=C(C=C1OC)C(=NC=C2)CC3=CC=CC=C3 > fcb3824e539f5578 $$$$ 168209 ROtclserve11150011392D 0 0.00000 0.000001137855 42 44 0 0 0 0 0 0 0 0 2 V2000 5.4920 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2622 0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 -0.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5943 -2.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 1 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M CHG 1 2 1 M END > 168209 > 5833-04-5 > COC1=CC2=C(C=C1OC)C(=[N+](C)C=C2)CC3=CC=CC=C3 > c2df2387fa5063cd $$$$ 168210 ROtclserve11150011392D 0 0.00000 0.000001137867 32 34 0 0 0 0 0 0 0 0 1 V2000 3.7321 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6144 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5381 1.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 2.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 1.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 7 2 0 0 0 0 5 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 168210 > 844-25-7 > O=C(N1C=CC2=C(C=CC=C2)[CH]1C#N)C3=CC=CC=C3 > 832dcba0f51e9404 $$$$ 168211 ROtclserve11150011392D 0 0.00000 0.000001137875 47 48 0 0 0 0 0 0 0 0 1 V2000 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 20 23 2 0 0 0 0 14 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 168211 > 67237-63-2 > COC1=CC(=CC=C1)CC(=O)NCCC2=CC(=C(OC)C=C2)OC > b5ed54b5301d0e0e $$$$ 168212 ROtclserve11150011392D 0 0.00000 0.00000124022 999-99-9 56 58 0 0 0 0 0 0 0 0 2 V2000 2.0520 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.5775 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7841 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 3.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 3.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -3.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -3.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 4.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -4.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -4.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1720 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3059 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8059 -0.7990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0380 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9040 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 3.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 1.7681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 4.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -2.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0599 4.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 5.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8199 4.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -4.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 -4.6794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -4.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -4.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -5.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5705 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4410 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 7 10 1 0 0 0 0 11 14 1 0 0 0 0 13 16 1 0 0 0 0 18 20 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 33 56 1 0 0 0 0 M CHG 2 3 1 31 -1 M END > 168212 > 999-99-9 > COC1=CC2=C(C=C1)C(=[N+]3C=CC4=C(C=C(OC)C(=C4)OC)C3=C2)C.OC(=O)CS([O-])(=O)=O > afdd5d6ca44b13d7 $$$$ 168213 ROtclserve11150011392D 0 0.00000 0.000001137915 27 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 168213 > 72198-14-2 > NC(=N)NCCCCCC(O)=O > 6c87282237d583a1 $$$$ 168214 ROtclserve11150011392D 0 0.00000 0.000001137928 31 33 0 0 0 0 0 0 0 0 1 V2000 2.9320 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 -1.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -2.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -1.6812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 1.1844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 0.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 1.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 2.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 -0.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -0.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 -1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 -2.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -2.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 -1.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5843 2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5843 0.3848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 4 6 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 8 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 168214 > 55039-42-4 > CC1=NNC2=C1C(=C(C)S(O)(=O)=O)C3=CC=CC=C23 > 207fe6c51aa46f31 $$$$ 168215 ROtclserve11150011392D 0 0.00000 0.000001137930 26 26 0 0 0 0 0 0 0 0 1 V2000 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 168215 > 19169-94-9 > COC1=CC=C(C=C1)C(C)=CC(O)=O > 7d5c3b929eae60bc $$$$ 168216 ROtclserve11150011392D 0 0.00000 0.000001137932 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 168216 > 13278-26-7 > CC[C](O)(CC(O)=O)C1=CC=CC=C1 > 7332474a458b9c13 $$$$ 168217 ROtclserve11150011392D 0 0.00000 0.000001137952 27 26 0 0 0 0 0 0 0 0 1 V2000 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 168217 > 36392-66-2 > CC(=O)NCCCCCC(O)=O > b9eacbb035027f98 $$$$ 168218 ROtclserve11150011392D 0 0.00000 0.000001137956 76 80 0 0 0 0 0 0 0 0 1 V2000 5.8612 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 0.0636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6613 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -1.4919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3646 -2.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -2.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.2355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -4.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -2.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 -2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 -2.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2757 -3.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2872 -2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3933 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1933 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 -2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0683 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0683 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1933 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2872 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3933 -0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2757 1.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9731 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1129 1.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 1.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 1.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0469 1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 1.5936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3150 1.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 3.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 2.5935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9303 2.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 3.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0816 4.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0642 1.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -1.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -3.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -4.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -4.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -0.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -0.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -2.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -2.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 -2.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 -3.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1173 -2.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6040 -1.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6040 -0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2893 1.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5064 1.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6569 2.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 0.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 0.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 0.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 1.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 3.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 3.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 3.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 4.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 4.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 4.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 2 0 0 0 0 4 30 1 0 0 0 0 29 31 2 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 2 34 1 0 0 0 0 35 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 40 39 1 0 0 0 0 37 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 5 47 1 0 0 0 0 9 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 19 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 168218 > COC1=C2C(=O)C3=C(C(=C4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O)[CH](C)O5)C4=C3O)C(C)=NNS(C)(=O)=O)O)C(=O)C2=CC=C1 > e73fada1b698d335 $$$$ 168219 ROtclserve11150011392D 0 0.00000 0.000001137965 35 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 1.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 168219 > 37113-42-1 > CSC1=C2N=CN([CH]3C[CH](O)[CH](CO)O3)C2=NC(=N1)N > ee02ac67447e00bd $$$$ 168220 ROtclserve11150011402D 0 0.00000 0.000001137990 35 37 0 0 0 0 0 0 0 0 1 V2000 3.7321 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 -0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 2.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1346 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 0.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 1.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 16 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 168220 > 61552-45-2 > CSC1=C2N=CN([CH]3C[CH](O)[CH](CO)O3)C2=NC(=N1)N > ee02ac67447e00bd $$$$ 168221 ROtclserve11150011402D 0 0.00000 0.000001138015 34 36 0 0 0 0 0 0 0 0 1 V2000 6.3117 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 1.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 1.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 3.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 3.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -0.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 0.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -1.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -3.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 6 12 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 2 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 168221 > CC(=O)OCCN1C2=C(SC3=C1C=CN=C3)C=CC=C2 > 80de1c6ba78aecbf $$$$ 168222 ROtclserve11150011402D 0 0.00000 0.000001138035 48 51 0 0 0 0 0 0 0 0 1 V2000 6.4144 -0.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -4.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8091 3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9489 3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9605 2.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1003 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1118 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2517 0.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7975 4.5537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9836 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2070 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2070 -2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 -3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 2.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4184 3.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7301 3.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3396 2.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 1.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5698 2.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8815 2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4910 1.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7112 0.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7428 -1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7428 -2.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 -3.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -4.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.2563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 168222 > OC1=C2C=CC=CC2=C(O)C3=C1C(=O)C4=C(C3=O)C(=CC=C4)NC(=O)CCCCCl > 56953d330fb80675 $$$$ 168223 ROtclserve11150011402D 0 0.00000 0.000001138060 25 26 0 0 0 0 0 0 0 0 1 V2000 2.0000 0.1682 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 3.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 3.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 2.8711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 2 1 0 0 0 0 4 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 168223 > 4368-67-6 > CN1N=NN=C1NN=C(Br)C2=CC=CC=C2 > 8b2da02a74081621 $$$$ 168224 ROtclserve11150011402D 0 0.00000 0.000001138063 25 26 0 0 0 0 0 0 0 0 1 V2000 6.0875 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.7784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 3.3058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 4.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 3.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 168224 > 7593-36-4 > CN1N=NC(=N1)NN=CC2=CC=CC=C2 > a9bacb4565fc7bdc $$$$ 168225 ROtclserve11150011402D 0 0.00000 0.000001138065 35 37 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 4.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6643 2.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 2.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 3.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4859 3.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 4.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 4.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6877 3.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0287 1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4176 1.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 1 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 168225 > 25857-64-1 > C(N1N=NC(=N1)NN=CC2=CC=CC=C2)C3=CC=CC=C3 > ff685efd3c1004f7 $$$$ 168226 ROtclserve11150011402D 0 0.00000 0.000001138082 13 13 0 0 0 0 0 0 0 0 2 V2000 3.4013 -2.3807 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9945 -1.4672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.2929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 2.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 168226 > 4521-33-9 > [O-][N+](=O)C1=CC=C(S1)C=O > 6592d3066a7e9372 $$$$ 168227 ROtclserve11150011402D 0 0.00000 0.000001138084 27 27 0 0 0 0 0 0 0 0 1 V2000 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 5 12 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 6 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 168227 > COC(=O)N1CCCC(=C1)C(=O)OC > b6d08a07d8adb7fe $$$$ 168228 ROtclserve11150011402D 0 0.00000 0.000001138088 54 56 0 0 0 0 0 0 0 0 1 V2000 3.4641 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 3.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 4.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 168228 > 4472-57-5 > CCC(=O)OC1(CCN(CCC(=O)C2=CC=CC=C2)CC1)C3=CC=CC=C3 > e7021bf891ba468d $$$$ 168229 ROtclserve11150011402D 0 0.00000 0.000001138102 51 53 0 0 0 0 0 0 0 0 1 V2000 9.7788 -1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 1.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0388 -0.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7788 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4479 2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1389 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4916 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8006 2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6554 0.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1677 1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5404 -0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0544 2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5537 4.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 4.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 3.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 1.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 13 22 3 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 168229 > O=C1NCN(C2=CC=CC=C2)C13CCN(CCCCCC#C)CC3 > 66359140465c1dd6 $$$$ 168230 ROtclserve11150011402D 0 0.00000 0.000001138116 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 168230 > 43047-58-1 > ClCCN1CCCC[CH]1CCl > 382919180144c2cf $$$$ 168231 ROtclserve11150011402D 0 0.00000 0.000001138141 23 23 0 0 0 0 0 0 0 0 1 V2000 5.3692 2.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.0684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4285 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -0.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > 168231 > ClCCN1CCC[CH]1CCl > acf25ca624d1d6bc $$$$ 168248 ROtclserve11150011402D 0 0.00000 0.000001138166 28 28 0 0 0 0 0 0 0 0 2 V2000 5.3692 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.4806 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 3.6372 0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.7593 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.7812 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0032 -3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -2.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 -1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 -1.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 168248 > CCOC(=O)C[S](=O)C1=C(N=CN1C)[N+]([O-])=O > c6a878214f8cd6ee $$$$ 168327 ROtclserve11150011402D 0 0.00000 0.000001138182 28 28 0 0 0 0 0 0 0 0 1 V2000 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 3 7 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > 168327 > 22385-51-9 > CCC1N(C)CCCN1C > c1f943a9e7badd45 $$$$ 168328 ROtclserve11150011402D 0 0.00000 0.000001138188 43 43 0 0 0 0 0 0 0 0 1 V2000 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 168328 > CCCC[CH](CC)C1N(C)CCCN1C > 71b7e3ab12d0c014 $$$$ 168329 ROtclserve11150011402D 0 0.00000 0.000001138196 46 46 0 0 0 0 0 0 0 0 1 V2000 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END > 168329 > CCCCCCCCC1N(C)CCCN1C > f4b1b40f4fdab188 $$$$ 168330 ROtclserve11150011402D 0 0.00000 0.000001138198 43 43 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 168330 > CCCCCCCC1N(C)CCCN1C > e3da5076dcad2d4d $$$$ 168331 ROtclserve11150011402D 0 0.00000 0.000001138201 29 29 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 8 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 168331 > CC=CC1N(C)CCCN1C > b7532d1acaa9d78f $$$$ 168332 ROtclserve11150011402D 0 0.00000 0.000001138210 45 45 0 0 0 0 0 0 0 0 1 V2000 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 8 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 168332 > CN1CCCN(C)C1C=C(C)CCC=C(C)C > 92c9d9c0c7e44da3 $$$$ 168333 ROtclserve11150011402D 0 0.00000 0.000001138230 31 31 0 0 0 0 0 0 0 0 1 V2000 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 4 8 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 168333 > CCCC1N(C)CCCN1C > 3414a1068082a638 $$$$ 168334 ROtclserve11150011402D 0 0.00000 0.000001138235 40 40 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 168334 > CCCCCCC1N(C)CCCN1C > 3b433987ffd16925 $$$$ 168335 ROtclserve11150011402D 0 0.00000 0.000001138248 32 32 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 168335 > CCN(CC)C(=O)CN1C=C(F)C(=N)NC1=O > 2fb2fed30dbe1308 $$$$ 168336 ROtclserve11150011402D 0 0.00000 0.000001138253 26 27 0 0 0 0 0 0 0 0 2 V2000 5.4641 -0.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 3.4672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9170 4.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 3.3626 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5200 0.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 3.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > 168336 > 36161-46-3 > [O-][N+](=O)C1=CC=C(O1)C(=O)CN2C=CC(=O)NC2=O > 7d0ec02e474a83e2 $$$$ 168337 ROtclserve11150011402D 0 0.00000 0.000001138267 25 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 168337 > N=C1NC(=O)N(CC(=O)C2=CC=CO2)C=C1 > 849e6080996538a7 $$$$ 168338 ROtclserve11150011402D 0 0.00000 0.000001138292 30 31 0 0 0 0 0 0 0 0 1 V2000 5.4641 -1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -3.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -3.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -4.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 168338 > CC(=O)NC1=NC(=O)N(CC(=O)C2=CC=CO2)C=C1 > 71f3bdb825762197 $$$$ 168339 ROtclserve11150011402D 0 0.00000 0.000001138317 25 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 2.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 168339 > FC1=CN(CC(=O)C2=CC=CO2)C(=O)NC1=N > 53403af0c2519071 $$$$ 168340 ROtclserve11150011402D 0 0.00000 0.000001138342 26 26 0 0 0 0 0 0 0 0 1 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 13 2 0 0 0 0 12 14 1 0 0 0 0 3 15 2 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 168340 > 58200-08-1 > NC(=O)NC1=CC(=CC(=C1)NC(N)=O)N > 9e469fb837ec1d72 $$$$ 168341 ROtclserve11150011402D 0 0.00000 0.000001138346 26 26 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 3 17 2 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 5 1 9 -1 M END > 168341 > 58200-07-0 > NC(=O)NC1=CC(=CC(=C1)[N+]([O-])=O)NC(N)=O > a31df09226a8084c $$$$